ASAP (As Soon As Publishable)

Iron-oxide (Fe₂O₃) nanoneedles were first in situ grown on the surface of carbon nanofibers (CNFs) using hydrothermal and N₂ annealing process, and then polyaniline (PANI) was coated on the Fe₂O₃ nanoneedles to form network-like nanorods through dilute solution polymerization. The PANI/Fe₂O₃/CNFs binder-free electrode exhibited a high specific capacitance of 603 F/g at 1 A/g with good rate capability. (The capacitance loss was about 48.3% when the current density increased from 1.0 to 5.0 A/g.) It was caused by the fact that the PANI/Fe₂O₃/CNFs with a well-connected structure could provide a continuous electron transport path and improve the conductivity of the entire electrode. The solid-state hybrid PANI/Fe₂O₃/CNFs∥PANI/Fe₂O₃/CNFs symmetric device also achieved a high energy density of 29.85 Wh/kg at a power density of 500 W/kg. This universal compatible synthetic method for the PANI/Fe₂O₃/CNFs electrode could extend to other supercapacitor electrode systems, making it easy to fabricate various ternary electrodes for supercapacitors.

This work investigated the production and characterization of a silk fibroin (SF) hydrogel incorporated with an Aloe vera (AV) extract. Four extraction methods, ultrasound-assisted extraction with bath and probe, stirring, and Soxhlet, were tested, while the hydrogel was produced by a one-step freeze–thaw method. Besides the extraction yield, the antioxidant capacity of the extracts was accessed, which allowed to select the extract obtained by ultrasound-assisted extraction to be incorporated into the hydrogels. Hydrogels were characterized by scanning electron microscopy and Fourier transform infrared spectroscopy. Rheological assay, swelling behavior, and water uptake capacity were measured. The SF–AV hydrogel was submitted to release test, and the data were mathematically modeled. The hydrogels exhibited malleability, insolubility in water, interconnected pores, and thermal and physical stability. The SF–AV hydrogel released 37% extract over 330 min, with diffusion controlled by the Fickian mechanism. These promising results make the SF–AV hydrogel an attractive choice for wound dressing and other biomaterial-related applications.

Cellulose nanostructures obtained from lignocellulosic biomass via enzymatic processes may offer advantages in terms of material properties and processing sustainability. Thus, in this study, cellulose nanoparticles with a spherical morphology were produced through the enzymatic hydrolysis of cashew apple bagasse (CAB). CAB was previously subjected to alkaline and acid-alkali pretreatment, and the pretreated solids were labeled as CAB-PTA and CAB-PT-HA, respectively. The enzymatic hydrolysis was carried out using two different enzymatic loadings (7.5 and 12 FPU/g_cellulose) of the Trichoderma reesei cellulase complex, and the formation of nanostructures occurred only at 7.5 FPU/g_cellulose. The results indicated the production of nanocellulose using only CAB-PT-HA as the precursor, obtaining nanosphere structures with a yield of 65.1 ± 2.9% and a diameter range of 57.26–220.66 nm. The nanocellulose showed good thermal and colloidal stability and was subsequently used for biofilm production. Biofilms were prepared using different percentages of nanocellulose (5 and 7% w/v), and they showed a greater water retention capacity and higher biodegradability compared to the control film, indicating potential for application in food packaging and cosmetic masks. Thus, it highlights the potential for developing new biodegradable plastics incorporated with nanocellulose obtained from CAB through a more sustainable process.

A novel environmentally friendly adsorbent, poly(limonene-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic acid, LIM-co-DVB-co-AMPS), was synthesized and applied for the adsorption of methylene blue from aqueous solutions in this study. The structure, morphology, and thermal stability of the green adsorbent were determined by the FTIR, SEM, TGA/DTA/DTG, and BET techniques, ζ potential, and elemental analysis. The efficiency of the adsorption process was improved with respect to several experimental conditions, viz., adsorbent dose, pH, and contact time. The adsorption process was found to fit very well with the Langmuir isotherm and the pseudo-second-order model. Benefiting from the higher number of surface sites, porous structure, and good surface area, poly(LIM-co-DVB-co-AMPS) particles exhibited a superior adsorption performance for MB with a Langmuir adsorption capacity of 98 mg g^–1. The selectivity of the sorbent does not depend on the coexisting ions, and the sorbent is applicable in complex matrixes in the presence of these ions. The elution process was employed using ethanol within a 1.0 M hydrochloric acid (HCl) medium, leading to a remarkable usability exceeding 90% even after five consecutive adsorption/desorption cycles. Spike recovery experiments conducted using real water samples substantiate the practical applicability of the adsorbent. The high efficiency, utilization of cost-effective materials, and ease of fabrication, coupled with their selective nature and lower environmental impact through sorbent reuse, collectively confer superior advantages. These distinctive features render the environmentally benign adsorbent highly applicable for promising applications in the removal of methylene blue from aqueous solutions.

Utilization of renewable resources has become imperative, and considerable efforts have been devoted to tackling diverse global sustainability challenges, which contribute to the circular economy. The focus of this work was to optimize the extraction of polyphenolic compounds in Pinus brutia bark using microwave-assisted (MAE) and ultrasonically assisted (UAE) extractions and evaluate the biological efficacies of the extracts. Additionally, the residue of the extracted pine bark was subjected to steam gasification to produce hydrogen-rich syngas and activated carbon. The optimum process parameters for MAE were determined as 70 °C, 10 min, and 900 W, and 987.32 mg gallic acid equivalent (GAE), 23.7 mg quercetin/g extract, and 86.2% antioxidant activity were obtained. The optimum process parameters for UAE were determined as 70 °C, 20 min, and 50% power, and 811.84 mg gallic acid equivalent (GAE), 30.1 mg quercetin/g extract, and 90.8% antioxidant efficiency were obtained. The extracts obtained under optimized conditions were assessed for the bioactive phenolic compounds taxifolin, (−)-catechin, (−)-epicatechin, and (−)-epicatechin gallate by ultra performance liquid chromatography (UPLC). Especially in MAE (ethanol), taxifolin content was notable (34.0 mg/g extract), followed by UAE (ethanol) (23.5 mg/g extract). Compared to MAE (ethanol) and UAE (ethanol) with regards to catechin content, 1.05 mg/g extract and 0.81 mg/g extract were obtained, respectively. Catalytic and noncatalytic steam gasification of pine bark residue yielded 57.3 and 60.8 mol % H₂, respectively. In addition, excellent tar reduction was achieved through utilizing a 10% boron-modified CaO alkali catalyst, and the obtained activated carbon exhibited 1358.32 m²/g Brunauer–Emmett–Teller (BET) surface area and 1.05 cm³/g total pore volume, which has potential use as an adsorbent for removing heavy metals and electrode material for supercapacitor application.

Recently, there has been immense interest in using biodegradable polymers to replace petro-derived polymers. Poly(3-hydroxybutyrate-co-3-hydroxyvalerate) (PHBV), which is gaining popularity due to its biodegradability, is used in developing blends and composites for a variety of applications. To enhance the miscibility between different components of a material with PHBV, functionalization of the PHBV chain can be done. In this study, grafting of maleic anhydride (MA) onto PHBV was performed using organic peroxide also, called Luperox [2,5-dimethyl-2,5-di(tert-butylperoxy)hexane], as an initiator. The effects of different initiator and MA concentrations on the grafting percentage, gel content, rheology, and thermal properties were evaluated. Additionally, a chain extender (Joncryl ADR 4468) was added during the grafting process to prevent chain scission of PHBV during processing and to promote long-chain branching. Higher initiator concentrations played a significant role in increasing the grafting percentage. Adding the chain extender further enhanced the grafting percentage of the compatibilizers. Compatibilizers with chain extenders increased the grafting percentage by up to 91% compared with their counterparts without chain extenders. Differential scanning calorimetry analysis demonstrated that the melting temperature of the compatibilizers decreased by up to 8 °C with increasing initiator concentration. Furthermore, the thermal stability of maleic anhydride grafted PHBV (MA-g-PHBV) reduced at higher initiator content, likely attributed to the formation of low-molecular-weight species during processing. The maleated PHBV with a chain extender exhibited improved thermal stability, with an increase of up to 6 °C, attributed to an increase in molecular weight because of the chain extender. This can be corroborated by the rheological studies, which showed higher viscosity, particularly for MA-g-PHBV with chain extender. Therefore, this is the first ever scientific study to improve and analyze the grafting percentage of MA-g-PHBV using a combination of chain extender and varying initiator concentrations. This maleated PHBV with a higher grafting percentage will then facilitate the development of composites and blends with improved performance, even at low MA-g-PHBV concentrations.

The continuous use of fossil fuels has a huge impact on climate change because they release CO₂, which is a major greenhouse gas that causes 70–75% of global warming. Shale reserves could be used to store CO₂ to lower greenhouse gas emissions. This could happen mostly through adsorbed gas, which can make up about 85% of all shale gas. It is important to fully understand the CO₂ adsorption processes in shale, especially when using isothermal models, to get accurate estimates of storage capacity and predictions of how shale will behave. This work examines the application of several isothermal models, including Langmuir, Freundlich, Brunauer–Emmett–Teller, Dubinin–Radushkevich, Dubinin–Astakhov, Sips, Toth, and Ono-Kondo lattice models, to explore the adsorption of CO₂ on shale formations. The aim of this research work is to assess the efficiency of these models in forecasting CO₂ adsorption in different shale samples with specific mineral compositions, total organic content (TOC), surface areas, and pore geometry at 298 K and up to 2 MPa. This review provides a state-of-the-art knowledge on the constraints of existing models and proposes adaptations, such as integrating density-dependent correction factors and hybrid modeling techniques, to enhance precision during numerical simulation work. Furthermore, the possible incorporation of molecular dynamic (MD) simulations with experimental data is suggested to improve the understanding of the CO₂ adsorption in the geological rock at the molecular scale. The results emphasize the need for future studies to concentrate on the improvement of models and empirical validation to more accurately forecast the storage behavior of CO₂ in shale formations at resevoir conditions.

This work reports the obtention of Si,N,S-CQDs from sugar cane bagasse and their inhibitory action on the mild steel corrosion in 1 mol L^–1 HCl solution. The CQDs were successfully obtained and characterized by X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, Dynamic light scattering, Raman, and UV–vis techniques, also showing endogenous self-doping. The anti-corrosive activity of CQDs was investigated by gravimetric tests, potentiodynamic polarization curves, electrochemical impedance measurements, atomic force microscopy, and scanning electron microscopy. The electrochemical results show that the CQDs present a predominant inhibitory action on the cathodic process, presenting inhibition efficiency of 82, 89, 91, and 94% for 15, 25, 50, and 100 ppm, respectively. Gravimetric tests varying temperature demonstrate that the inhibitor functions through physical adsorption and remains effective for up to 72 h, exhibiting corrosion efficiency of 80.2, 93.2, 96.3, and 97.8% at 15, 25, 50, and 100 ppm concentrations, respectively, after 72 h of immersion. Dynamic light scattering and zeta potential measurements indicate that agglomerations of CQDs play a crucial role in inhibiting corrosion. These results show an excellent alternative for using sugar cane bagasse to produce CQDs and its application as a corrosion inhibitor, valuing agricultural waste and simultaneously solving industry problems.

In this study, high-intensity ultrasound (1000 W ultrasonic power and 18 kHz frequency) was employed in conjunction with heterogeneous acid catalysts to reduce the free fatty acid (FFA) content in palm fatty acid distillate (PFAD). The aim was to convert the FFAs in PFAD to methyl esters (MEs) through an esterification process. The use of Amberlyst-15 as a heterogeneous acid catalyst offers environmental advantages over homogeneous catalysts and the potential for reuse in the biodiesel production process. The ME purity in the esterified oil was optimized by varying four independent variables: methanol content (25–65 wt %), Amberlyst-15 loading (20–60 wt %), soaking time (30–130 min), and sonication time (30–630 s). Furthermore, the efficiency of reused solid acid catalysts in reducing FFA over multiple cycles was investigated. The results indicated that under optimal conditions of 36.73 wt % methanol content, 60 wt % Amberlyst-15 loading, 130 min soaking time, and 505 s sonication time at a reaction temperature of 60 °C, the ME purity reached 89.44 wt %. Moreover, the potential of the recovered solid catalyst to reduce FFA in fresh PFAD under optimal conditions was examined. It was found that recovered Amberlyst-15 could be reused for at least two cycles with ultrasound to achieve an ME purity of over 80 wt %.

Objective: We developed delafloxacin (Dela)-loaded PLGA nanoparticles (PNPs) for potential ocular application via a topical route to treat eye infections caused by Gram-positive and Gram-negative bacteria. Methodology: Dela-PNPs were formulated using the emulsification-solvent evaporation method and stabilized using poly(vinyl alcohol) (PVA). Size and morphology were characterized by using dynamic light scattering (DLS) and scanning electron microscopy (SEM). Drug loading and encapsulation efficiency were measured via HPLC. Differential scanning calorimetry (DSC) and Fourier-transform infrared spectroscopy (FTIR) assessed the physical state and drug–polymer interaction. The in vitro drug release was evaluated using the dialysis bag method in simulated tear fluid (STF, pH 7.4) with Tween 80 (0.5%). The antimicrobial efficacy was determined by a minimum inhibitory concentration (MIC) and zone of inhibition tests against various bacteria. Results: Optimally sized PNPs were produced (238.9 ± 10.2 nm) with a PDI of 0.258 ± 0.084 and a ζ-potential of 2.78 ± 0.34 mV. Using 40 mg of PLGA, 4 mg of Dela, and 1% PVA, drug encapsulation and loading were 84.6 ± 7.3 and 12.9 ± 1.7%, respectively. DSC indicated that Dela was entrapped in an amorphous state within the PNPs. FTIR spectra showed no drug–polymer interactions. The formulation showed 40.6 ± 4.2% drug release within 24 h and 84.4 ± 6.1% by 96 h. MIC tests showed high susceptibility of Streptococcus pneumoniae, Klebsiella pneumoniae, and Escherichia coli (∼0.31 μg/mL) compared to Staphylococcus aureus and MRSA-6538 (∼0.63 μg/mL) and Bacillus subtilis (2.5 μg/mL). Stability studies showed minimal changes in particle characteristics over 3- and 6-month storage at 25 and 37 °C. Conclusion: Dela-PNPs exhibit significant potential as a nanoformulation for ocular applications.

In this study, we reported a novel reverse-phase UPLC method for the simultaneous estimation of nitrite and nitrate ions using a Quality by Design (QbD) approach. Nitrite and nitrate ions were separated on an ACQUITY CSH Fluoro-Phenyl column (100 × 2.1 mm, 1.7 μm) in isocratic mode with a mobile phase composition of solvent A and solvent B in a ratio of 980:20 v/v. Solvent A consisted of 100% Milli-Q water, while solvent B comprised 0.5 mL of formic acid in 1000 mL of methanol. The column temperature was maintained at 40 °C, and the flow rate was 0.6 mL/min. Detection was carried out at 214 nm with an injection volume of 5.0 μL. The method was developed and validated in accordance with ICH Q2 (R2) guidelines Validation parameters, including system suitability, sensitivity, precision, linearity, and accuracy, were within acceptable ranges. These findings suggest that the developed RP-UPLC method is highly sensitive and suitable for the estimation of nitrite and nitrate ions in various environmental water samples.

Metal–organic frameworks (MOFs) are coordination polymers that can generally be described by secondary building units (SBUs). These include lanthanide MOFs, specifically mixed lanthanide MOFs (m-LnMOFs), encompassing coordination polymers formed by two or more different Ln³⁺ ions. These compounds have been the subject of study by inorganic chemists worldwide, mainly due to the possibility of obtaining long-awaited tunable luminescence, i.e., compounds that emit luminescence in various visible spectrum regions. A wide range of emission color scan be obtained by inserting different Eu³⁺, Tb³⁺, and Gd³⁺ ion molar fractions in m-LnMOFs, which can also be adjusted by choosing the Ln³⁺ ion or its amount in each network. This study presents a new series of m-LnMOFs supported by 1,2,4,5-benzenetetracarboxylic acid (H₄btec). These compounds were completely characterized in their solid state through different analytical and spectroscopic techniques, and an in-depth photophysical study was conducted. Due to their high thermal stability and multicolored emissions, these complexes were applied, for the first time, as selective ammunition markers, allowing for the unequivocal identification of the type of weapon used in forensic scenarios and the promotion of stricter ammunition trade control.

This work presents a density functional theory (DFT) study of substitutional and adsorption-based halogen (I or F) doping of WS₂-based transistors to enhance their contact properties. Substitutional doping of the WS₂ monolayer with halogens results in n-type behavior, while halogen adsorption on the surface of the WS₂ monolayer induces p-type behavior. This is attributed to differing directions of charge flow, as supported by the Mulliken analysis. However, due to Fermi-level pinning (FLP) at the WS₂-metal interface, the p-type behavior resulting from halogen adsorption is not very prominent. To achieve better p-type contact, intermediate layers of graphene and h-BN are used to mitigate the FLP effect, showing significant improvement. The F-adsorbed WS₂-graphene-Pt interface demonstrates excellent p-type contact with a substantial reduction in the hole Schottky barrier height, making it ideal for efficient WS₂-based p-type MOS transistors in CMOS technology.

Magnetospirillum gryphiswaldense MSR-1 can biomineralize the magnetosome, nanoscale magnetite (Fe₃O₄) surrounded by a lipid bilayer, inside the cell. The magnetosome chain(s) enables MSR-1 to move along with the magnetic field (magnetoaerotaxis). Due to its unique characteristics, MSR-1 has attracted attention for biotechnological applications. During cultivation, not only the optical density but also the magnetosome content in MSR-1 should be monitored. The ferrozine assay had been utilized to quantify the iron content in magnetosomes. However, the effectiveness of the ferrozine assay on iron oxide nanoparticles is still unknown. Here, we examined the experimental factors, and the amended ferrozine assay demonstrates a recovery of 88.71% for Fe₂O₃ nanoparticles relative to the stock solution. Next, we apply the assay to analyze MSR-1 samples, which successfully reveals the difference in iron contents between magnetic and nonmagnetic MSR-1 samples and highlights the amount of MSR-1 cell density suitable for amended ferrozine assay. The assay further helps us examine the effects of centrifugation compared to magnetic separation (MS). The detection of residual magnetosomes in the supernatant indicates that MS remains a suitable method for collecting magnetosomes. We anticipate the amended ferrozine assay will facilitate research on MSR-1 by enabling investigators to measure iron content in cells in a fast, easy, and cost-effective manner.

In this study, we extended a previously developed one-pot double derivatization reaction to establish the first routine isotope-coded multiplex derivatization for vitamin D and its metabolites for application in clinical environments, using commercial reagents, without the need for specialized reagents and advanced synthesis requirements. The original derivatization process consisted of using both a Cookson-type reagent and derivatization of hydroxyl groups. Initially, the analytes are derivatized by a Diels–Alder reaction using 4-phenyl-1,2,4-triazoline-3,5-dione (PTAD), followed by acetylation using acetic anhydride, catalyzed by 4-dimethylaminopyridine at room temperature. To enable sample multiplexing, we utilized acetic anhydride as well as the d₃- isotopologue of acetic anhydride, generating d₃- and d₆-products of the investigated vitamin D₃ metabolites. This approach not only allowed for the simultaneous measurement of two samples within a single LC-MS/MS run but also improved the LC separation of the important 25-hydroxyvitamin D₃ epimers (3α-25(OH)D₃ and 3β-25(OH)D₃) on a conventional C-18 column, addressing a significant challenge in vitamin D analysis. Typically, the separation of these epimers after PTAD derivatization cannot be performed on C-18 columns, necessitating the use of pentafluorophenylpropyl (PFP) stationary phases. However, PFP columns are not as stable as C-18 in long-term use, wherein the acetylation of the C-3 hydroxyl group provided a solution by enhancing chromatographic selectivity and achieving the baseline separation of the metabolites 24,25(OH)₂D₃, 3α-25(OH)D₃, 3β-25(OH)D₃, and vitamin D₃ using a C-18 column with methanol/water gradient elution. The described duplex derivatization was tested on 40 serum samples of patients with chronic liver diseases (CLD). Additionally, the method was evaluated in terms of linearity, accuracy, precision, and interferences between heavy and light tag samples using both commercial quality control samples and in-house quality control and calibration samples.

The wetting process of coal seam water injection is a typical unsaturated flow, but the steady-state method for measuring liquid permeability cannot reflect the unsaturated flow process of water in coal. The principle of wetting and expanding process of liquid in coal medium is very complex, and the multiscale pore characteristics of coal make the liquid permeability show multiscale characteristics. Therefore, liquid-phase triaxial seepage experiments under different working conditions are carried out, and a one-way multiscale dynamic apparent permeability coefficient model D(t) = D₀ exp(−βt) is established to analyze the influence of pressure, liquid wettability, and pore structure on the unsaturated wetting process of coal seam water injection. The results show that the apparent permeability coefficient of liquid phase decreases gradually with time due to the multiscale pore characteristics of coal. The dynamic apparent permeability coefficient model can well describe the unsaturated seepage process of liquid in coal, which is helpful to characterize the liquid permeability of low permeability coal seam. The water injection pressure has a great influence on the attenuation coefficient of apparent permeability coefficient, and the higher the water pressure is, the smaller the attenuation coefficient is. The surfactant increases the permeability coefficient by enhancing the capillary wetting, while the capillary force, as an internal factor, has less influence on the model attenuation coefficient than the water pressure.

Hot dry rock (HDR) is a novel green, low-carbon energy. Its development requires the creation of fracture channels in deep thermal reservoirs. Traditional methods such as hydraulic fracturing have limited effectiveness in reservoir stimulation, so a method of liquid nitrogen cold shock was proposed. The ultralow temperature of liquid nitrogen induces a quenching effect on hot rock, thereby promoting the formation of a complex fracture network. In this study, hot rocks at different temperatures were subjected to cyclic liquid nitrogen cold shocks. The cascading evolution of the “temperature field-thermal stress-pore fracture development-three-dimensional seepage network” was analyzed. The main conclusions are as follows: As the cold-shock duration increased, the core temperature decreased exponentially, with a slower cooling rate at the center and a faster rate at the edges. Additionally, local temperature fluctuations existed at the edges. The maximum radial thermal stress at 200–600 °C ranged from 2.57 to 9.29 MPa. The initial cold shock and temperatures above 300 °C contributed the most to the reduction in wave velocity, with maximum decreases of 70.25 and 55%, respectively. The more developed the pores and fractures within the damaged core, the more pronounced the arrival time lag, frequency shift, and energy attenuation will be. Microscopic pore evolution followed two patterns. At 200–300 °C, the first peak increased significantly, with a few new micropores forming along grain boundaries. At 400–600 °C, the second peak grew and expanded to be dominant. Numerous mesopores formed both along grain boundaries and within grain interiors, interconnecting with the original pores. As the temperature shock effect intensified, the fracture increased and expanded. Branch fractures developed from the main fractures, ultimately forming a fracture network. The orientations of these fractures became more randomly distributed. What’s more, the proportion of larger-sized and higher-connectivity pores increased. The flow velocity and flow rate increased significantly, with the maximum values in the representative elementary volume reaching 0.167 m/s and 1.75 × 10^–7 m³/s, respectively. When HDR underwent liquid nitrogen cold shock, the mineral grains contracted. Due to the various thermal expansion coefficients of different types of grains, local stress was concentrated. When the stress exceeded the tensile strength, tensile fractures were induced. The cyclic shock effect not only intensified the stress concentration but also lowered the damage threshold of the grains. The convergence of these two factors led to the continuous development of pore-fracture channels in the HDR.

A series of zinc phthalocyanine derivatives (ZnPcs) were designed by introducing different volumes of steric hindrance groups (chlorine atom, n-propyloxy, isopropyloxy, n-butoxy, isobutoxy, tert-butoxy, 2,4-di-tert-butylphenoxy, 2,4-di-tert-pentylphenoxy) on the peripheral and nonperipheral positions of phthalocyanine. Density functional theory (DFT) calculations presented that the substitution of sterically hindered 2,4-di-tert-butylphenoxy or 2,4-di-tert-pentylphenoxy on the peripheral positions effectively reduced the aggregation of ZnPcs, improving the solubility of ZnPcs, and the simultaneous substitution on the peripheral and nonperipheral positions could achieve ZnPcs with different colors. From the calculation results, six low-aggregation ZnPcs were synthesized for the first time. The solubilities of the synthesized ZnPcs are above 6.0/100 g. Furthermore, their color films displayed excellent transmittance because of the introduction of sterically hindered 2,4-di-tert-butoxyphenoxy or 2,4-di-tert-pentylphenoxy moieties. Also, the color films exhibit great photo and thermal stability (ΔE < 3).

One of the most investigated molecular targets for anticancer therapy is the proto-oncogene MYC, which is amplified and thus overexpressed in many types of cancer. Due to its structural characteristics, developing inhibitors for the target has proven to be challenging. In this study, the anti-MYC potential of lanostane-type triterpenes was investigated for the first time, using computational approaches that involved ensemble docking, prediction of structural properties and pharmacokinetic parameters, molecular dynamics (MD), and binding energy calculation using the molecular mechanics-generalized born surface area (MM-GBSA) method. The analysis of physicochemical properties, druglikeness, and pharmacokinetic parameters showed that ligands ganoderic acid E (I), ganoderlactone D (II), ganoderic acid Y (III), ganoderic acid Df (IV), lucidenic acid F (V), ganoderic acid XL₄ (VI), mariesiic acid A (VII), and phellinol E (VIII) presented properties within the filter used. These eight ligands, in general, could interact with the molecular target favorably, with interaction energy values between −8.3 and −8.6 kcal mol^–1. In MD, the results of RMSD, RMSF, radius of gyration, and hydrogen bonds of the complexes revealed that ligands I, IV, VI, and VII interacted satisfactorily with the protein during the simulations and assisted in its conformational and energetic stabilization. The binding energy calculation using the MM-GBSA method showed better results for the MYC-VII and MYC-I complexes (−44.98 and −41.96 kcal mol^–1, respectively). These results support the hypothesis that such molecules can interact with MYC for a considerable period, which would be an essential condition for them to exert their inhibitory activity effectively.

Soil ecosystems are under serious threat from microplastics (MPs), and this is causing worldwide concern. The relationship between soil and MPs has become a popular research topic, and the vertical migration of soil MPs is of increasing interest. This Review summarizes the current status of research into the factors affecting the vertical migration of soil MPs. Published research shows that the characteristics of MPs and the physicochemical properties of the soil affect the infiltration process. Soil organisms play a key role in the vertical migration by acting as vectors or as a result of adsorption. Dissolved organic matter and metal oxides transfer MPs by adsorption–desorption. In addition, rainfall and dry–wet cycles alter the mobility of soil MPs, leading to changes in migration processes. Agricultural activities such as tillage and irrigation may distribute MPs throughout the topsoil. Vertical migration of soil MPs is a process influenced by a combination of factors, and the role of these factors in MP deposition needs to be explored further.

In this work, the sensing ability and the underlying reaction pathways of H₂S adsorption on two nanomaterial systems, pristine zinc oxide (ZnO) nanowires (NWs) and gold functionalized zinc oxide nanowires (Au@ZnO NWs), were explored in a side-by-side comparison of optical and electrical gas sensing. The properties of optical sensing were analyzed by photoluminescence intensity-over-time measurements (PL-t) of as-grown ZnO NW samples, and the electrical gas-sensing properties were analyzed by current-over-time measurements (I-t) of ZnO NW chemically sensitive field-effect transistor (ChemFET) structures with a gas-sensitive open gate. The ZnO NWs were grown by high-temperature chemical vapor deposition (CVD) and thereafter surface-functionalized with a thin Au nanoparticle layer by magnetron sputtering. Detailed X-ray photoelectron spectroscopy (XPS) analysis, alongside an experimental estimation of activation energies (E_A) involved in the H₂S sensing process, and the application of a simple analytical test allowed us to propose a complete picture of the sensing mechanism on the pristine ZnO surface and the Au@ZnO surface. The combined results hint at H₂S dissociation via surface interaction and irreversible adsorption dynamics for both material systems occurring already at room temperature. Our findings specifically emphasize the impact of Au functionalization morphology on sensor sensitivity and the beneficial importance of chemical affinity between Au and H₂S for superior H₂S sensing results, aiming at enhanced response and selectivity for potential medical H₂S detection in human breath.

Tetra–Penta–Deca–Hexa graphene (TPDH) is a new two-dimensional (2D) carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, decagonal and hexagonal carbon rings. When TPDH graphene is sliced into quasi-one-dimensional (1D) structures such as nanoribbons, it exhibits a range of behaviors, from semimetallic to semiconducting. An alternative approach to achieving these desirable electronic properties (electronic confinement and nonzero electronic band gap) is the creation of nanotubes (TPDH-NTs). In the present work, we carried out a comprehensive study of TPDH-NTs combining Density Functional Theory (DFT) and classical reactive Molecular Dynamics (MD). Our results show structural stability and a chiral dependence on the mechanical properties. Similarly to standard carbon nanotubes, TPDH-NT can be metallic or semiconductor. MD results show Young’s modulus values exceeding 700 GPa, except for nanotubes with very small radii. However, certain chiral TPDH-NTs (n, m) display values both below and above 700 GPa, particularly for those with small radii. Analysis of the evolution of von Mises stress and the distribution of C–C bond angles and lengths throughout the stress–strain process indicates the important role of tetragonal, pentagonal, and hexagonal rings for the mechanical response of TPDH-NTs. Tetragonal and pentagonal rings provide a rigid mechanical framework for TPDH-NTs (n, 0), whereas pentagonal and hexagonal rings provide TPDH-NTs (0, n) with greater flexibility.

Pseudomonas aeruginosa (P. aeruginosa), a Gram-negative opportunistic pathogen, produces virulent factors and forms biofilms through a quorum sensing (QS) mechanism. Modulating QS networks is considered an effective strategy for treating P. aeruginosa infections. Particularly, the rhl system, one of the QS networks, can be a potential target in treating patients with chronic infections. We previously discovered that gingerol acts as a RhlR antagonist of P. aeruginosa. Based on the chemical structure of gingerol, we have designed and synthesized gingerol derivatives by introducing various functional groups in the middle and tail regions. A comprehensive structure–activity relationship study showed that compound 5a substituted with phenyl group in the tail region was the most potent in various biological assessments, such as RhlR binding affinity, rhl gene expression, and virulence factor production of P. aeruginosa. Furthermore, compound 5a decreased the biofilm formation and pathogenicity of P. aeruginosa. Interestingly, compound 5a also influenced las system in addition to the rhl system. Taken together, compound 5a can be utilized as a potent compound for controlling P. aeruginosa infection.

One of the challenges in carbon fiber production centers around the high cost of raw materials required for fiber precursors or complex production processes involving multiple steps. This research paper delves into the utilization of asphaltene sourced from Alberta oil sands as an alternative precursor material that is low cost for carbon fiber production. We investigated the carbon fiber production process using a blend of different asphaltene types via melt-spinning technology. Carbon fibers produced from asphaltene-based precursors exhibit an average diameter of 12.66 ± 3.06 μm, an ultimate tensile strength (UTS) of 524.07 ± 218.53 MPa, an elastic modulus of 34.68 ± 15.61 GPa, and a strain at the UTS of 2.48 ± 0.97%. The results validate the viability of asphaltene as a precursor fiber and highlight the potential of carbon fibers.

To solve the problems that poly(vinyl alcohol) (PVA) easily breeds bacteria and swells in a humid environment, PVA and ZnO nanopillar (ZnO NP) components were composed to generate PVA/ZnO NP composite films via a simple combination process of blending and heat treatment in this study. Here, ZnO NPs endowed composite films with good antibacterial properties, and the etherification and dehydration of hydroxyl groups between PVA molecular chains induced by heat treatment resulted in the composite films having excellent water-swelling resistance. Most importantly, PVA/ZnO NP composite films revealed excellent tensile strength in both humid (52.85 MPa) and dry (74.63 MPa) environments. In addition, PVA/ZnO NP composite films showed good antibacterial and antisepsis abilities as well as preservation functions in the packaging test of half-cut apples. The current work disclosed an easy strategy for producing a PVA-based antibacterial film for packaging materials that are water-resistant and highly strong, making them suitable for applications in humid environments.

Herein, we discuss the conversion of one-dimensional lepidocrocite (1DL) titanate nanofilaments to anatase. Upon heating at temperatures >400 °C, the hierarchical 1DLs porous mesostructured particles transform to anatase, while retaining their morphology. These assemblies are characterized via X-ray diffraction, scanning and transmission electron microscopy, Fourier transform infrared spectroscopy, and solid-state ultraviolet absorbance. The assemblies were tested in the photodegradation of a water-soluble, endocrine-disrupting organic compound, bisphenol A (BPA). Using ultraviolet–visible spectroscopy, we show that 95% of BPA is degraded in 1 h under 1 sun of the simulated solar spectrum. Under the same conditions, the total organic carbon of the solution was reduced by 70%.

In thermosetting epoxies, thermomechanical properties can be enhanced by conscious selection of curing agents. Full cross-linking leads to a maximum in the glass- transition temperature. However, the relation between the glass transition temperature and the epoxy matrix depends on several factors beyond the cross-linking degree, such as the molecular weight of the polymers, network organization, amount of branching, and the presence of hydrogen bonds. In this study, we investigated adding non- stoichiometric ratios of the epoxy resin Epikote 828 and the curing agent Jeffamine D230. The investigations were done through a combination of molecular dynamics simulations and experiments, primarily differential scanning calorimetry and nanoindentation. Reorganization of the network to fewer clusters with a higher degree of linearity overcomes the effect of cross-linking and leads to a reduction of glass-transition temperature with increasing concentrations of curing agent to epoxy. The elastic, shear, and compressive moduli remained constant. Hence, moderating the curing agent con- tent has the potential to improve thermal properties while maintaining mechanical properties for this epoxy system.

To achieve carbon neutrality by 2050, there is a growing need to actively capture carbon dioxide (CO₂) from the atmosphere. As a method to capture CO₂ directly from the atmosphere, direct air capture (DAC) is attracting attention and amine-based compounds have been extensively studied as CO₂ adsorbents. In this research, we developed thermosetting DAC nanofibers with excellent low-temperature desorption properties and good heat resistance by polymerizing an amine with epoxy. For the fabrication of epoxy-cross-linked amine nanofibers through the electrospinning process, poly(vinyl alcohol) (PVA) was added for the improvement of spinnability, and the direct spin-line heating was conducted for the in situ thermal polymerization. As a result, nanofiber webs with fiber diameters of approximately 300–400 nm were fabricated successfully. The investigation of the CO₂ adsorption and desorption performance of the obtained amine/epoxy/PVA (AE/PVA) nanofiber webs verified the high adsorption amount of 1.8 mmol/g at a CO₂ concentration of 400 ppm. Additionally, 93% of adsorbed CO₂ could be desorbed at a low temperature of 65 °C. These results suggested the possibility of low-energy-consumption CO₂ recovery. By improving the adsorption rate and by making desorption possible at low temperatures, the adsorption/desorption cycle can be repeated more quickly, increasing the amount of CO₂ that can be recovered in a day. The prepared webs also exhibited an excellent adsorption retention ratio of 75% after 100 h of operation at 85 °C, while general amine-filled mesoporous silica usually shows a retention ratio of only 13%. In addition, FT-IR, DSC, and elemental analysis of amine/epoxy/PVA nanofibers were carried out to analyze the reaction mechanism during fiber production. It was revealed that PVA was not involved in the reaction, and as in the bulk state, almost all primary amines were converted to secondary amines due to the in situ polymerization of amines and epoxy to form nanofibers.

In this study, for the first time, biobased photopolymers were synthesized from phloroglucinol tris epoxy with and without different comonomers, phloroglucinol, 1,4:3,6-dianhydro-D-sorbitol, and 1,4-cyclohexanedimethanol. The rheological, thermal, mechanical, shape-memory, and antimicrobial properties of photopolymers were investigated. The addition of comonomers reduced the photocuring rate (gel time increased from 325 s to 434–861 s) and rigidity (storage modulus decreased from 330.76 to 15.42–85.77 MPa), reduced their brittleness, and increased the flexibility (elongation at break increased from 0.9 to 1.89–4.51%), although the tensile strength of the polymers remained sufficiently high (tensile strength was reduced from 292.00 to 132.62–234.54 MPa). All polymers exhibited a thermoresponsive shape-memory behavior as they could maintain a temporary shape below their glass-transition temperature and return to the permanent shape when the temperature was raised again above the glass-transition temperature. All polymers showed high antibacterial activity against Staphylococcus aureus (90.3–96.4%) and Escherichia coli (97.8–99.6%) even after 1 h of contact with bacteria. The photoresins were tested in microimprint lithography and confirmed to accurately reproduce the shape features of the 3D printed target. Compositions prepared with 1,4-cyclohexanedimethanol were the most promising due to fast photocuring and the highest flexibility. Synthesized biobased photopolymers have a wide range of properties, making them potential candidates for the production of functional coatings, biomedical devices, or flexible electronics.

A series of coumarin-3-carboxylic acid derivatives containing a thioether quinoline moiety were designed and synthesized. The structures of these compounds were determined using ¹H NMR, ¹³C NMR, and HRMS. The antibacterial activity of the compounds was evaluated against Xanthomonas oryzae pv oryzae (Xoo), Ralstonia solanacearum (Rs), and Acidovorax citrulli (Aac). The results showed that most of the compounds exhibited significant antibacterial activity against these pathogens. Particularly, compound A9 demonstrated potent activity against Xoo and Aac, with EC₅₀ values of 11.05 and 8.05 μg/mL respectively. In addition, A9 indicated strong protective and curative effects against Aac in vivo, with efficacy rates of 61.50 and 54.86%, respectively, surpassing those of the positive control thiodiazole copper. The scanning electron microscopy observations revealed that treatment of Aac cells with A9 at a concentration of 2EC₅₀ resulted in a curved and sunken cell morphology, along with destroyed cell membrane integrity. Additionally, the motility and exopolysaccharide production of Aac were inhibited, and biofilm formation was prevented. Consequently, these newly developed derivatives of coumarin-3-carboxylic acid, incorporating the thioether quinoline moiety, hold promise as potential templates for the development of innovative antibacterial agents.

There are many problems in the direct combustion of biomass, such as low combustion efficiency and easy slagging. In this paper, rice husk (RH) was taken as the research object, and the effects of different washing pretreatment conditions (washing time (WTI), washing temperature (WTE), and particle size) on the combustion characteristics and ash formation characteristics were discussed. The results show that the combustion characteristics of RH were significantly coupling-affected by the WTE and WTI, and the comprehensive characteristics of volatile release were significantly coupling-affected by the particle size and WTI. Specifically, under the condition of high-temperature washing, prolonging the WTI will increase the ignition temperature of washed RH powder. The particle size could affect the temperature of the maximum rate of decomposition. Under the same conditions, the temperature difference of maximum rate of decomposition between washed RH powder and RH was 5–10 °C. For the original RH, the longer the WTI, the more unfavorable it was to increase the maximum weight loss rate, and the opposite was true for RH powder. With the increase in WTE, the flammability index, burnout temperature, and volatile devolatilization initial temperature increased obviously. In addition, washing pretreatment could reduce the ashing quality of RH and RH powder to varying degrees, and the ash quality was decreased by about 15% compared with that of unwashed RH. The alkali metal removal effect of washed RH powder was better than that of washed RH. The proportion of alkali metal K was decreased from 1 to 4% (washed RH) to 0.2–1% (washed RH powder). The ash deposit and slagging phenomenon were obviously improved. Under the same WTI, the higher the WTE was, the better the removal effect of alkali metals was. Correspondingly, the proportion of the eutectic composite salt of Mg–Fe–Al with a high melting point increased in the high-temperature sintering stage, which effectively improved the ash melting point and reduced the probability of ash deposit and slagging.

The five-coordinate complex [RuCl₂(PNP)] (1) was synthesized from the binuclear [RuCl₂(p-cym)]₂ with a PNP-type ligand (PNP = 3,6-di-tert-butyl-1,8-bis(diisopropylphosphino)methyl)-9H-carbazole – (Cbzdiphos^iPr)H) in a toluene solution, within 20 h at 110 °C, producing a green solid, which was precipitated with a 1/1 mixture of n- pentane/HMDSO. The complex was characterized by NMR─¹H, ¹³C, and ³¹P{¹H}, mass spectroscopy─LIFDI, FTIR, UV/vis spectroscopy, and cyclic voltammetry, as well as a description of the optimized structure by DFT calculation. The reactivity of 1 was investigated in the presence of potassium triethylborohydride (KBEt₃H, in THF solution of 1.0 mol L^–1) and ammonium formate (NH₄HCO₂), producing an in situ hydride complex and a formate intermediate species coordinated to the ruthenium center. The complex 1, loaded with 0.08%, catalyzed the decomposition of ammonium formate (AF) into H₂, CO₂, and NH₃ in THF solutions at 80 °C, with 94% of H₂ and TOF = 206 h^–1 (molar ratio [Ru]/AF = 1/1204). The catalytic activity increased remarkably for the decomposition of formic acid (FA) as a substrate to produce H₂ and CO₂. In the HMDSO solution at 80 °C, a conversion of 100% was obtained in relation to H₂ and TOF = 3010 h^–1 (molar ration [Ru]/FA/NEt₃ = 1/1204/843). In an equimolar mixture of AF/FA in HMDSO solution at 80 °C, without additives, the complex 1 catalyzed the decomposition of both with 100% of H₂ and TOF = 987 h^–1 (molar ratio [Ru]/AF/FA= 1/602/602). Under the later conditions, as well as upon AF decomposition, carbamic acid [HO(C═O)NH₂] was obtained as a coproduct of a secondary reaction between NH₃ and CO₂ (yield = 50% in relation to the amount of AF). A kinetic study for decomposing FA, in the range of 60–100 °C, provided ΔS‡ = −9.7 e.u, ΔG‡ = 13.35 kJ mol^–1, and E_a = 64 kJ mol^–1, suggesting that the mechanism is more associative than for the known complexes.

An aminoglycoside, tobramycin sulfate (TbS), was complexed with hexadecanoic acid (HdA), resulting in a TbS/HdA complex with a repeat unit of 5.3 nm of a lamellar nanostructure. The nanometer-sized TbS/HdA particles were produced using poloxamer 188 as a dispersing agent. The particles were agglomerate-free with sizes in the range of 90–450 nm. The particle size was controlled by optimizing the homogenization conditions and the concentration of poloxamer-188. The lamellar nanostructure of the TbS/HdA complex was retained in the nanoparticle cores, even after the rigorous homogenization step. These core–shell-type nanoparticles were called lamellosomes because each particle consisted of a TbS/HdA lamellar core surrounded by a crown of hydrophilic poloxamer. The ζ-potentials of nanoparticles were in the range of −20 to −26 mV and did not aggregate even after exposing them up to the concentrations of 0.2 mol  L^–1 NaCl. However, the nanoparticles were sensitive to the changes in the pH in terms of their aggregation or disintegration. Thus, the steric effects and ionic charge seem to be responsible for the stabilization of the nanoparticles. The TbS/HdA matrix or HdA lamella could dissolve dexamethasone up to ∼2% (w/w) without causing crystallization. The release of the entrapped drug was significantly retarded. The TbS/HdA lamellosomes could serve as aminoglycoside carriers, which can further load drugs, showing potential as a multidrug cargo.

This study introduces an innovative computational approach using hybrid machine learning models to predict toxicity across eight critical end points: cardiac toxicity, inhalation toxicity, dermal toxicity, oral toxicity, skin irritation, skin sensitization, eye irritation, and respiratory irritation. Leveraging advanced cheminformatics tools, we extracted relevant features from curated data sets, incorporating a range of descriptors such as Morgan circular fingerprints, MACCS keys, Mordred calculation descriptors, and physicochemical properties. The consensus model was developed by selecting the best-performing classifier─Random Forest (RF), eXtreme Gradient Boosting (XGBoost), or Support Vector Machines (SVM)─for each descriptor, optimizing predictive accuracy and robustness across the end points. The model obtained strong predictive performance, with area under the curve (AUC) scores ranging from 0.78 to 0.90. This framework offers a reliable, ethical, and effective in silico approach to chemical safety assessment, underscoring the potential of advanced computational methods to support both regulatory and research applications in toxicity prediction.

In recent years, there has been growing interest in optical data processing, driven by the demand for high-speed and high-bandwidth data handling in data centers. One of the key milestones for enabling effective all-optical data processing systems is the development of efficient optical memory. Previously, we introduced a novel approach for establishing nonvolatile optical memory, based on the classification of scattering fields generated by gold nanoparticles. In this ongoing research, we apply advanced machine learning techniques to enhance the performance of the proposed nonvolatile memory element. By utilizing Random Forest and t-SNE algorithms, we successfully classified and analyzed the scattered images obtained from the optical memory device. The classification model presented in this study achieved an accuracy and average F1-score of 0.81 across nine distinct classes.

Organic transformations are very important in synthetic organic chemistry and are used immensely in pharmaceuticals. Polyaniline is a marvelous and exceptional conducting polymer because of its extensive and valuable applications. Various modified polyaniline derivatives were developed by researchers and explored as solid heterogeneous catalysts for synthesizing important organic compounds through different organic transformations. Polyaniline-supported catalysts have many advantages: easy synthesis, environmental stability, environmental friendliness, high yield, short reaction times, the requirement for green solvent or solventless medium, and excellent reusability. In past years, polyaniline-supported catalysts have been widely used in various important organic syntheses under solvent-free or green reaction conditions. Hence, here is a comprehensive, detailed review of the application of polyaniline catalysts in organic transformations with all of their advantages and future scope.

Micro-polluted surface waters (MPSWs) draw increased concern for environmental protection. However, traditional treatment methods such as activated sludge, ozone activated carbon, and membrane filtration suffer from high cost and susceptibility to secondary pollution and are rarely used to address MPSWs. Herein, a new stepped combined constructed wetland planted with Eichhornia crassipes without additional inputs was developed. In a 60-day experiment conducted in a drainage canal, we evaluated contaminant removal and bacterial communities using laboratory analysis and amplicon sequencing. Our results showed that the stepped combined constructed wetland achieved impressive removal rates for various contaminants. It was able to remove 70% of suspended solids, 51% of total nitrogen, 55% of total phosphorus, 70% of ammonia nitrogen, and 64% of the chemical oxygen demand. The dominant bacterial phyla found in stepped combined constructed wetland was Proteobacteria and Actinobacteria, with average relative abundances of 43.4 and 19.9%, respectively. We also observed clear differences in bacterial genera between the influent and effluent water samples. Specifically, we found that the stepped combined constructed wetland significantly reduced the abundance of bacteria such as hgcl clade, Rhizorhapis, and Cyanobacteria, while increasing the abundance of bacteria like Flavobacterium, Limnohabitans, Alpinimonas, Erwinia, and Saccharibacteria. The dominant bacterial community comprised nitrifying bacteria (Azoarcus and Nitrospira), denitrifying bacteria (e.g., Mycobacterium, Paracoccus, Ralstonia, Rhodobacter, Escherichia Shigella), and nitrogen-fixing bacteria (Rhizobium, Bradyrhizobium, Azospirillum). Notably, the abundance of nitrogen-fixing bacteria, nitrite-oxidizing bacteria, and denitrifying bacteria increased with the stepped combined constructed wetland presence. The stepped combined constructed wetland technology is highly cost-effective, with a total investment of only 259.83 USD. The majority of this investment is used for construction, with minimal expenditure required for operation and maintenance. Therefore, the stepped combined constructed wetland presents an economical and environmentally friendly solution for pollutant removal in slow flow and still water areas. It offers numerous benefits, including improved pollutant removal efficiency, low cost, ecological advantages, and extensive development potential, in various fields.

Currently, coke with significant differences in CRI/CSR (coke reactivity index and coke strength after reaction) can already be effectively utilized in blast furnaces (BFs). However, there remains a considerable controversy on the replaceability of high and low CRI/CSR coke. Therefore, an analysis was conducted on the metallurgical performance of C1, C2, and C3(CRI:C3 > C2 > C1&CSR:C3 < C2 < C1) through simulated BF under the ore-coke coexistence (OCC) experiment. The behavior of solution loss and degradation, reduction, and thermal function of coke was investigated, and the difference of C1 ∼ C3 was quantified through deviation analysis. The findings are as follows: opposite to the result of CRI/CSR testing, the solution loss and degradation behavior of the cokes is similar under OCC. This behavior results in roughly equivalent impacts of coke on the gasification point, indirect and direct reduction. Thermodynamic analysis reveals that there is minimal difference in heat flux trend, particularly within key temperature zones. The deviation analysis result of C2 and C3 comparing to C1 is less than 5%. Therefore, it can be inferred that coke exhibiting significant variations in CRI/CSR may demonstrate same metallurgical performance. Based on this inference, the replacement of C2 and C3 to C1 in BF production could be considered as a potential strategy to optimize resource utilization and cost saving.

The selective deprotection of substituted aryl esters like acetates and propionates in the presence of different electron-donating and -withdrawing functional groups to the corresponding phenols in good yields was reported using the Lewis acid supported solid acid catalyst 20% InCl₃/MCM-41 prepared by the wet impregnation method. The textural and microscopic properties of the catalyst were studied, which revealed a high degree of dispersion of InCl₃ over MCM-41, promising quantification of Lewis acidity, and well-ordered honeycomb structure. The methodology was further explored for the selective deprotection of acetates and propionates in the presence of substituted amides that remain unaltered. Reusability studies revealed the robust nature of the catalyst without losing the catalytic activity for up to six recycles corroborated with hot leaching test studies monitored by ICP-AES analysis, which was further authenticated with XPS studies of the catalyst before and after the reaction.

Inhalation exposure to respirable crystalline silica (RCS) during the fabrication of engineered stone-based kitchen countertops has been on the rise in recent years and has become a significant occupational health problem in the United States and globally. Little is known about the presence of nanocrystalline silica (NCS), i.e., particles below 100 nm. We present a methodology to quantify the crystalline silica content in the sub-100 nm size fraction of the aerosol released during engineered stone fabrication using X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy. Aerosol was generated in a test chamber designed per EN 1093-3 and sampled using cascade impactors. XRD and FTIR analysis showed the presence of both α-quartz (15–60%) and cristobalite (10–50%) polymorphs in all size fractions. With increasing particle size, the cristobalite content increased. Seventy percent of the total aerosol mass in the sub-100 nm fraction was found to be crystalline silica, qualitatively confirmed by electron diffraction and electron energy loss spectroscopy. The presence of other minerals was detected in all size fractions; no polymeric resin binder was detected in the sub-100 nm fraction. Although the sub-100 nm fraction was about 1% of the aerosol mass, it accounted for 4–24% of the aerosol surface area based on the total lung deposition. If the surface area is a more relevant exposure metric, the assessment of the efficacy of current engineering control systems using mass as an exposure metric may not provide adequate protection.

Precise administration of tirofiban must be carefully considered to achieve the best treatment efficacy and maximize safety for patients. Herein, a paper spray ionization (PSI) linear ion trap (LIT) portable mass spectrometer (pMS) based point-of-care testing (POCT) technique was developed for on-site sampling, clinical testing, and immediate analysis of tirofiban blood drug concentrations. The results showed that tirofiban formed a significant and stable parent ion peak at m/z 441.3 by MS1 full scan in positive ion mode, which fragmented into product ions at m/z 395.4, m/z 321.3, m/z 276.3, and m/z 260.3 through collision-induced dissociation (CID) in MS/MS. To improve ion response, the parameters were optimized to the voltages of ionization 3600 V, ion isolation 1 (ISO1) 8 V, ion isolation 2 (ISO2) 2 V, and collision-induced dissociation (CID) 3 V. This method was validated, and the limit of detection (LOD) and limit of quantification (LOQ) were found to be 10.1 and 33.7 μg·L^–1, respectively. For precision, it had the relative standard deviation (RSD) of interday precision of 4.8 to 6.7% and the RSD of intraday precision of 7.8 to 8.3%. The recovery of the method ranged from 87.5 to 93.4%. Although matrix effects in blood samples had some inhibitory effects on the target signal formation, the method compensated for part of the matrix effects by establishing a matrix-matched calibration curve, which exhibited good linearity with a R2 of 0.9987. Finally, the method was applied to the detection of tirofiban in clinically collected blood samples. Out of 12 samples, ten had tirofiban concentrations between 35.4 and 72.1 μg·L^–1 while the remaining two were below the LOQ. The method needs further optimization and validation in the future to improve its sensitivity and stability.

In recent years, a type of layered oxide, LiNi_xMn_yCo_zO₂ (NMC) where x+y+z = 1, has become the preferred cathode material for electric vehicle (EV) batteries. Despite some disorder in the crystal structure due to Li⁺/Ni²⁺ cation mixing, the composition offers a high specific capacity of up to 200 mAh g^–1 at 4.3 V vs Li|Li⁺. The objective of this study is to comprehensively evaluate the structural and electrochemical changes in NMC811 after storage in ambient conditions. In this report, we study stoichiometric and Li-rich NMC811 in terms of their structural, morphological, and electrochemical differences. Following literature reports, a rigorous aqueous washing procedure was used alternatively to remove a possible lithium excess from the NMC surface. The findings of this study hold immense significance as they focus on the potential challenges that may arise due to the remaining lithium content or Li⁺ extraction from the near-surface NMC811 materials. There is no consensus in the literature on whether excess lithium can harm the material’s structural and electrochemical properties, reduce performance and safety concerns, or be beneficial regarding its protective properties, for Ni-rich NMC. Proper treatment of as-synthesized Ni-rich NMCs helps to develop procedures to address the residual lithium compounds issues, leading to enhanced performance and safety. Here with this report, we show another aspect not being considered in the literature before, regarding morphological NMC811 reshaping and a mechanism of LRC transition and growth due to aging. In addition, we linked the selected structural parameters to the electrochemical performance of various NMC811 materials. We discuss the well-known structural factors and their limitations and introduce a doublet resolution criterion that can help in predicting electrochemical performance.

Plutonium uranium reduction extraction (PUREX) is a liquid–liquid extraction process used to recover plutonium (Pu) and uranium (U) from irradiated uranium fuel for various nuclear-related applications. Despite extensive efforts, quantitative prediction of liquid–liquid extraction parameters, i.e., distribution ratios and separation factors, of the process remains challenging. Existing thermodynamic models are difficult to develop and often have limited utility due to the complexity of the aqueous feed. Nitric acid is a critical component of the PUREX system, both as a driving force for dissolving irradiated fuels in preprocessing stages, as well as being efficiently extracted by tributyl phosphate (TBP). Models to understand nitric acid’s distribution behavior is therefore a prerequisite to predict actinide extraction. In this work, we compiled a wealth of solvent extraction literature data and built machine learning (ML) models capable of predicting the organic phase nitric acid equilibrium concentration from initial acid and TBP concentrations across a variety of diluents. Our results demonstrate that ML is highly capable of predicting nitric acid extraction behavior in PUREX systems, and the resultant ML-aided response surfaces demonstrate promising progress as an in silico aid for optimizing the design of experiments for future work with the PUREX process.

Zeaxanthin is a high-value carotenoid, found naturally in fruits and vegetables, flowers, and microorganisms. Flavobacterium genus is widely known for the production of zeaxanthin in its free form. Nowadays, the production of zeaxanthin from bacteria is still noncompetitive with traditional methods. The study of different operational conditions to enhance carotenoid production, along with the development of better models, is critical to improve the optimization, prediction, and control of the bioprocess. In this work, the influence of dissolved oxygen concentration was studied on zeaxanthin, β-cryptoxanthin, and β-carotene production. It was found that 10% pO₂ was the best condition for zeaxanthin production in a batch bioprocess, reaching a total carotenoid concentration of 3280 ± 88 μg/L, with 86% of zeaxanthin. To enhance carotenoid production, a fed-batch culture was performed. Although biomass and total carotenoid productivity were similar between batch and fed-batch processes, the total carotenoid concentration in the fed-batch was the highest (8.3 mg/L) but with lower zeaxanthin content and productivity. Two kinetic models were proposed based on a modified Monod and Luedeking–Piret model, as well as glucose, biomass, oxygen, and each carotenoid concentration mass balance. The binary model that considers oxygen in biomass growth and product formation presented a better fit to the experimental data.

This study tested the accuracy and thermodynamic consistency of four CEoS/α-function models. The objective was to find the most suitable CEoS/α-function combo for producing accurate and consistent physical and derivative properties for nonpolar, polar and hydrogen bonding components at subcritical conditions. The models tested were PR-Twu, PR-Soave, RK-Twu, and RK-Soave. The first term in the model’s name refers to the CEoS used: Peng–Robinson (PR) or Redlich–Kwong (RK). The second term indicates the α-function used, i.e., Twu’s or Soave’s. The models were tested on a data set containing saturation pressure, enthalpy of vaporization and saturated liquid heat capacity of 147 pure components classified as polar, nonpolar, and hydrogen bonding. The three Twu α-function parameters were fitted to data and constrained to produce thermodynamic consistent values across the phase diagram; and, the Soave α-function parameter was predicted from a well-known correlation. The thermodynamic consistency of the models was assessed by calculating the Waring number and the saturated liquid speed of sound of 147 and 79 pure components, respectively. The results showed that PR-Twu and RK-Twu produced more accurate pure component properties compared to those from PR-Soave and RK-Soave. However, there was not a significant difference between the performance of PR-Twu and RK-Twu for calculating pure component properties. The same result was obtained when comparing PR-Soave and RK-Soave. Interestingly, the consistency analysis showed that only PR-Twu and PR-Soave produced consistent Waring number trends for components with acentric factors below 0.7. It was also observed that the saturated liquid speed of sound calculated from all four models tested was not accurate as the models cannot produce precise −(∂P∂v)_T and liquid volumes. Besides, using volume translation is detrimental to the accuracy of the calculated saturated liquid speed of sound. The most accurate and consistent model was PR-Twu; however, caution should be exercised when modeling the saturated liquid heat capacity of hydrogen bonding components.

Hydrogen (H₂) offers a less carbon-intensive energy production method than natural gas. The potential of utilizing hydrogen at a large scale within the future energy mix to fuel the world opens the door to investigating hydrogen production from heavy and extra-heavy oil reservoirs. Various reaction mechanisms are involved in the in situ combustion gasification of heavy oil to produce sustainable and low carbon intensive hydrogen. In-situ catalytic hydrogen production involves injecting a catalyst into the reservoir or utilizing the in situ reservoir materials to catalyze the various reactions. Clay minerals and formation water were found to serve as in situ catalytic materials and enhance the in situ hydrogen production process. This work presents a comparative review of the catalytic and noncatalytic experimental studies carried out on in situ hydrogen production. The formation damage induced by the in situ combustion and its effect on hydrogen production was highlighted. In addition, the impact of the formation damage induced by the in situ combustion on the hydrogen production process is discussed. This study categorized the experimental studies conducted on the hydrogen production from heavy oil into catalytic and noncatalytic processes to highlight the effect of the synthetic and natural reservoir catalytic materials on in situ hydrogen production.

This study examines the effect of ultrathin aluminum oxide (Al₂O₃) passivation layer on the performance of the kesterite Cu₂ZnSnS₄ (CZTS) solar cells. The Al₂O₃ layer was applied at the back CZTS/Mo interface using atomic layer deposition (ALD). Our findings indicate that the interface passivation with Al₂O₃ can significantly enhance the adhesion of CZTS to Mo, preventing delamination during annealing. An optimal Al₂O₃ thickness of 1–2.5 nm yielded a more than 30% increase in efficiency, primarily through enhancements of the open-circuit voltage (V_oc) and short-circuit current (I_sc), which resulted from reduced interface recombination and improved charge collection within the CZTS bulk. Furthermore, the Al₂O₃ layer modified MoS₂ formation at the CZTS/Mo back interface, reducing series resistance (R_s). Nevertheless, a thicker Al₂O₃ layer led to a sharp decrease in efficiency due to increased series resistance and hindered the extraction of holes. Our work reveals that precise control of the Al₂O₃ layer thickness is essential to optimize CZTS solar cell performance by balancing the benefits of passivation with its potential drawbacks.

Inducible cyclooxygenase-2 (COX-2) is a crucial enzyme involved in the processes of inflammation and carcinogenesis, primarily by catalyzing the production of prostaglandin E2 (PGE2), a significant mediator of inflammation. In this study, we designed and synthesized a series of novel chrysin derivatives to evaluate their anti-inflammatory potential through COX-2 inhibition using in vitro cultures of RAW264.7 macrophages and in silico molecular docking assays. Among the synthesized derivatives, compounds 1a and 8 demonstrated significant inhibition of lipopolysaccharide (LPS)-stimulated proinflammatory cytokine production, including interleukin-6 and tumor necrosis factor-alpha, in RAW264.7 cells. Additionally, these derivatives effectively inhibited PGE2 secretion through COX-2 enzyme inhibition in LPS-stimulated RAW264.7 cells. Molecular docking simulation results revealed that 1a and 8 possess high binding affinities for the COX-2 active site, indicating a strong potential for enzyme inhibition. Furthermore, druglikeness and ADMET predictions for these compounds indicated favorable pharmacokinetic properties, suggesting their suitability as drug candidates. Therefore, compounds 1a and 8 hold promise as potential anti-inflammatory agents for further development.

As natural resources continue to be exploited, dense medium cyclones (DMCs) are increasingly utilized for the preconcentration of low-grade ores to meet the demands for higher feed grade, increased processing capacity, and reduced energy consumption. However, determining the optimal fineness of ferrosilicon remains ambiguous for different types of ores and is often described as more of an art than a science. This paper investigates the subtle effects of ferrosilicon fineness on flow field characteristics, medium classification, and the ore separation process using a validated numerical approach, which integrates a two-fluid model, a turbulence dispersion model, and a discrete phase model. The results reveal that, under consistent operating conditions, increasing the ferrosilicon fineness enhances the tangential velocity and pressure drop while having minimal impact on axial velocity and water split. The ferrosilicon fineness also influences the distribution of the turbulence field, and in combination with the changes in the particle size distribution (PSD) itself, it modifies the characteristics of the density field. This results in a reduction in the density difference between the overflow and underflow with finer ferrosilicon particles, thereby lowering the cut density but improving the separation accuracy. Moreover, the residence time of particles with different densities in the DMC also varies significantly with changes in separation density. The study underscores that even minor changes in ferrosilicon fineness can impact separation performance, highlighting the need for careful consideration of this factor in process design and medium recovery.

Curcumin (Cur) is a great candidate for antioxidant applications; however, due to its low solubility and poor bioavailability, it remains only hardly employed as a therapeutic agent. Moreover, curcumin is very unstable and tends to degrade quickly. Metal–organic frameworks (MOFs) have gained great attention in the field of drug loading due to their diversity and tunability, so they are seen as great candidates for hosting curcumin. Aluminum fumarate MOF (AlMOF) was able to hold curcumin successfully by the wet impregnation technique. The resulting system significantly increased the stability of curcumin, so it went from degrading to 58.9% after 3 days to degrading to 16% after 10 days when entrapped in AlMOF. In addition, the antioxidant activity of curcumin was also greatly boosted in the MOF-Cur system compared to curcumin in its free state. These results open the door to an in-depth study of MOF-Cur systems as great therapeutic agents due to the enhancement of the therapeutic properties of curcumin, all while protecting it, favoring its solubility, and maintaining its stability.

Two-dimensional (2D) silicon-based materials have garnered significant attention for their promising properties, making them suitable for various advanced technological applications. Here, we present Irida-Silicene (ISi), a novel 2D silicon allotrope inspired by Irida-Graphene (IG), which was recently proposed and is entirely composed of carbon atoms. ISi exhibits a buckled structure composed of 3–6–8 membered rings, unlike its planar carbon counterpart. Using density functional theory (DFT) calculations, we discuss its stability, structural, electronic, optical, and mechanical properties. Our results indicate that ISi exhibits bond lengths ranging from 2.27 to 2.32 Å, with buckling of 0.78 Å, the latter significantly larger than that reported for silicene. The nanomaterial demonstrates good dynamical and thermal stability at room temperature, without phonon dispersion with imaginary frequencies, and a cohesive energy of −4.98 eV/atom. ISi is a metallic monolayer with a Dirac cone above the Fermi level in the center of the band, and it is also a nonmagnetic material. Furthermore, the system displays anisotropic electronic properties, showing semiconducting behavior depending on the direction, with a region devoid of electronic states between −0.2 and −0.8 eV. The optical activity of ISi is primarily observed in the infrared and ultraviolet regions, with a peak for photons with an energy of 5.5 eV in the latter case. Finally, regarding mechanical properties, we report estimated elastic and bulk moduli of approximately 34 and 41 N/m, respectively. The system can withstand up to 15% of strain, depending on the direction and type of deformation. These findings suggest that ISi holds potential for various technological applications, expanding the potential uses of 2D silicon-based materials beyond silicene.

The remediation of antimicrobial resistance (AMR) is a fundamental challenge for global healthcare. Intrinsically disordered proteins (IDPs) are recognized drug targets for neurodegeneration and cancer but have not been considered to date for AMR. Here, a novel link between structural disorder and AMR is identified by mapping predicted disorder profiles onto existing transcriptomic data for resistant and susceptible E. coli isolates. The AMR-relevant IDPs fall into two distinct classes, those involved in the bacterial stress response and those differentially expressed between resistant and susceptible strains following antibiotic exposure. A residue-wise conservation analysis of relevant bacterial IDPs identified mutations within intrinsically disordered regions that correlate with pronounced changes in antimicrobial susceptibility, providing valuable insight into the functional importance of bacterial intrinsic disorder in the ESKAPEE pathogens. The identification of susceptibility-inducing IDPs in E. coli highlights the potential of disorder-based antimicrobial drug discovery for the remediation of drug-resistant bacterial infections.

Surfactant chemical-enhanced oil recovery plays a crucial role in achieving ultralow interfacial tension between remaining crude oil and injected water, thereby enhancing oil recovery rates. This study aims to investigate the impact of pressure and gas/oil ratios (GORs) on surfactant flooding for enhanced oil recovery, focusing on high-pressure and high-temperature (HPHT) conditions. High-temperature salinity screening was employed to identify optimal surfactant formulations for Type III microemulsions. HPHT phase behavior tests were conducted to examine water and oil solubilization under pressure, with a particular focus on how GOR affects these parameters. The research utilized a unique approach to analyzing GOR variations at different pressure levels in a crude oil sample through salinity screening experiments and HPHT phase behavior tests using methane-containing live oil. With increasing pressure, while maintaining a lower GOR, the water solubilization ratio in the microemulsion increased dramatically, whereas the solubilization ratio of oil decreased. Furthermore, both oil and water solubilization ratios decreased at higher GOR and pressure compared to dead oil results. The optimum salinity was found to be equal to 17,283 ppm at a GOR of 180 scf/stb and decreased to 14,403 ppm at a GOR of 280 scf/stb, validating that the optimum salinity decreases with increasing GOR value. The tendency of microemulsion generation also decreased with increasing GOR from 180 to 280 and 380 scf/stb. Additionally, the minimum bubble point pressure required to solubilize the total amount of gas in the oil increased from 2500 psi at a GOR of 280 scf/stb to 3000 psi at a GOR of 380 scf/stb. The microemulsion was not observed at any pressure level and at any salinity at a higher GOR (380 scf/stb). This study provides valuable insights into the petroleum industry, offering potential improvements in reservoir management, forecasting accuracy, and recovery efficiency. The research’s innovative approach to analyzing GOR variations and its impact on surfactant flooding under HPHT conditions contributes to the field’s knowledge and could lead to more effective and efficient oil recovery strategies.

With its advantages of high cross-sectional utilization, shallow depth, and uninterrupted surface road traffic, the pipe-jacking method has been widely used in underground passages, metro stations, and other projects. However, this leads to a large volume of pipe-jacking waste soils that must be processed. Pipe-jacking waste soils are different from shield-tunneling waste soils. Therefore, it is not appropriate to simply use the same treatment method for shield-tunneling waste soils in the treatment of pipe-jacking waste soils. In this study, pipe-jacking waste soil samples were improved with 7% polyacrylamide (PAM) and 12% sodium-based bentonite solutions, with good performance being achieved. Based on this, quick lime and fly ash were used in the solidification of pipe-jacking waste soils, and experiments with different solution concentrations and solidification material additions were conducted, involving tests of compression, freeze–thaw cycling, wet–dry cycling, and microstructure. The results indicate that within the ranges of PAM and sodium-based bentonite addition ratios applied in this study, the solidification effects of quick lime and fly ash will not be significantly reduced during the improvement processes of pipe-jacking waste soils under balanced earth pressure conditions. Instead, it was found that there was an increase of up to 16% in the strength of pipe-jacking waste soils. Structural compactness can be primarily enhanced by gelatinous PAM, while sodium-based bentonite can promote the formation of hydrated colloids (such as C–S–H) and fill soil pores with hydrated gelatinous bentonite particles, thereby enhancing soil stability.

With the continuous exploitation of global mineral resources, backfill technology for gob areas has become a crucial aspect of mine safety and sustainable development. As a primary method of gob area backfill, slurry backfill directly relates its flow properties and filling height to the efficiency and safety of mine extraction. To enhance the flow properties of the slurry and increase its filling height, a research study on the flow and deposition characteristics of a gas-containing filling slurry was conducted using a combination of theoretical analysis, laboratory experiments, and field tests. Experiments on the gas content were conducted using a concrete gas content tester, rheological property experiments were performed using a paddle rheometer, slump flow tests were carried out using a slump cone, and slurry deposition experiments were conducted using gob area similarity models. Analysis of viscosity characteristics revealed that the slurry gas content increased with the addition of air-entraining agents and the yield stress of the slurry decreased by 49.27% with an increase in the gas content at the same mix ratio, resulting in a 48% reduction in slurry viscosity. By analyzing the mechanism of gas phase enhancement on slurry flow, it was found that the anionic strength of bubbles generated by adding air-entraining agents was greater than the anionic strength within the slurry, changing the original particle arrangement and disrupting the tailings flocculation, thereby increasing the distance between floccules and enhancing the slurry’s fluidity. Based on field tests, a semiindustrial flow and deposition experimental platform was established based on similarity theory, which found that the settlement rate of filling slurry with air-entraining agents decreased, improving the expansion ratio. This research is of significant importance for improving the effectiveness of the slurry backfill.

The rising incidence of fungal infections coupled with limited treatment options underscores the urgent need for novel antifungal therapies. Riboswitches, particularly thiamin pyrophosphate (TPP) class, have emerged as promising antimicrobial targets. This study presents a comprehensive genome-wide analysis of TPP riboswitches in 156 medically relevant fungi utilizing advanced covariance models (CMs) tailored for fungal sequences. Our investigation identified 378 conserved TPP riboswitch sequences distributed across 140 distinct species, revealing a broader prevalence than that previously recognized. Notably, we provide evidence for a novel putative group of TPP riboswitches, designated TPPsw^SUGAR, associated with sugar transporters in Mucoromycota and Basidiomycota. This group exhibits distinctive structural features while maintaining key TPP-binding motifs, potentially expanding our understanding of the riboswitch diversity in fungi. Our analysis highlights the impact of P3 stem variability on riboswitch detection and characterization, demonstrating the superiority of fungal-specific CMs over generic models. We observed multiple TPP riboswitches in over 50% of the examined species, including clinically significant pathogens involved in aspergillosis and mucormycosis. Remarkably, Aspergillus latus, a species associated with COVID-19 coinfections, harbors six distinct TPP riboswitch sequences, whereas the extremophilic black fungus Hortaea werneckii possesses nine. These findings not only elucidate the diverse distribution of TPP riboswitches in pathogenic fungi but also emphasize their potential as multifaceted targets for antifungal drug development. By addressing key limitations of previous detection methods and providing insights into riboswitch structural diversity, this study lays a foundation for future investigations into riboswitch-mediated regulation in fungi and the development of novel antifungal strategies.

Chemical pesticide residues have negative consequences for human health and the environment. Prioritizing a detection method that is both reliable and efficient is essential. Our innovative research explored the application of biosensors based on carbon quantum dots (CQDs) derived from waste tea to detect commonly used pesticides in tea. CQDs have been synthesized using a simple one-pot hydrothermal approach and thoroughly characterized using advanced techniques such as high-resolution transmission electron microscopy, ultraviolet–visible spectroscopy, photoluminescence (PL) spectroscopy, Raman spectroscopy, X-ray diffraction, atomic force microscopy, and X-ray photoelectron spectroscopy. The fluorescence resonance energy transfer-based fluorescence “turn on–off” mechanism has been successfully employed to study the detection of four different pesticides, viz., quinalphos 25 EC, thiamethoxam 25 WG, propargite 57 EC, and hexaconazole 5 EC. The detection limits for quinalphos 25 EC, thiamethoxam 25 WG, and propargite 57 EC were determined to be 0.2, 1, and 10 ng/mL, respectively. Notably, these values are significantly lower than the maximum residue level for each pesticide. We achieved a strong linear correlation (R = −0.96) with a detection limit of 0.2 ng/mL for quinalphos 25 EC. The quantum yield was determined to be 40.05%. Our research demonstrates that the developed nanobiosensor reliably and accurately detects pesticides, including those present in experimental samples containing mixtures of pesticides.

Because of the existence of moisture in indoor air, it is still a serious challenge to capture formaldehyde indoors with the metal–organic material Fe-HHTP-MOF. To explore the relationship between the structure and performance of Fe-HHTP-MOF in dry and humid air, molecular dynamics simulation was used to study the adsorption amount of Fe-HHTP-MOF for formaldehyde and water under different temperatures and adsorption pressures, as well as the adsorption amount of Fe-HHTP-MOF for formaldehyde in the presence of both water and formaldehyde, and the differences in adsorption of formaldehyde and water by Fe-HHTP-MOF were compared and analyzed when water coexisted. The results show that under single-component isothermal adsorption, the hydrogen bond energy formed by Fe-HHTP-MOF adsorbing H₂O molecules is much greater than the van der Waals energy formed by adsorbing HCHO molecules. In a dry state, as the temperature increases, the adsorption amount of HCHO molecules decreases. When the temperature rises to 313.15 K, even if the temperature is further increased, the effect on the adsorption amount of HCHO molecules is small. Moreover, after the adsorption pressure is greater than 7.78 MPa, the adsorption amount of HCHO molecules tends to flatten. When H₂O molecules coexist, at the same adsorption pressure and temperature, H₂O molecules with polar functional groups preferentially occupy the adsorption sites, and the adsorption amount of HCHO molecules in the presence of H₂O is lower than that in the dry state. As the temperature increases, under the same adsorption pressure, the intermolecular interaction strengthens, and the molecular activity increases. The influence of water molecules on the adsorption of HCHO by Fe-HHTP-MOF weakens, and HCHO molecules reach the saturated adsorption site ahead of time. The adsorption energy of H₂O is greater than that of HCHO, indicating that the presence of water may hinder the capture of HCHO.

In recent years, new oil reservoirs have been discovered and exploited in the ninth member (Chang 9 Member, T₃y₉) of the Upper Triassic Yanchang Formation (T₃y) in the Longdong area, Ordos Basin. Some studies have shown that the crude oils of the Chang 9 Member may originate from the Chang 9 source rock in some areas, which may be related to the distribution of the source rock. However, the distribution of the Chang 9 source rock in the Longdong area is still unclear, which hinders further exploration and development of petroleum. In this study, we established a multiple linear regression model for predicting total organic carbon (TOC) based on the relationship between well-logging parameters and measured TOC values of shale core samples from 30 wells in the study area. The results show that the Chang 9 shale is mainly composed of gray and dark mudstones, which mainly belong to the interdistributary bay and front delta depositional subfacies. The TOC values of the shale core samples from this member vary in a range of 0.11–4.8%, with an average value of 0.96%. Compared with traditional and improved Δlog R models, our model shows a higher accuracy of TOC prediction with R² = 0.9181, which meets the requirements for predicting the distribution of the Chang 9 source rock. In the map of the Chang 9 source rock predicted by our model, the thickness of the source rock (TOC ≥ 1.0%) varies in the range of 1–12 m, showing a decreasing trend from northeast to southwest in the Longdong area. The crude oil in the northeastern areas enjoys a high ratio of 17α(H)-C₃₀ rearranged hopane and C₃₀ hopane (C₃₀*/C₃₀), and the thickness of the Chang 9 source rock is also greater than in other areas. It is speculated that the Chang 9 Member tight oil in the northeast area is mainly from the Chang 9 source rock, while the oil in other areas is from the Chang 7 source rock. In our study, we presented a method for predicting the source rock distribution, which can be widely used for exploring the tight oil of the Chang 9 Member in the study area.

Nasopharyngeal carcinoma (NPC) is prevalent in Southern China. Unfortunately, current treatments encounter multidrug resistance (MDR). Overexpression of P-glycoprotein (P-gp), resulting in the efflux of chemotherapy drugs, is one of the significant mechanisms causing MDR. d-α-Tocopheryl poly(ethylene glycol) 1000 succinate (TPGS) has been demonstrated to effectively inhibit P-gp expression. The objectives of this study are to improve tumor MRI imaging, optimize docetaxel (DOC) administration, and target P-gp to overcome NPC resistance. Multifunctional micelles of TPGS (MM@DOC), loaded with magnetic nanoparticles, were synthesized for the targeted delivery of the first-line anticancer drug. MM@DOC exhibited greater toxicity and induced higher levels of apoptosis in DOC-resistant NPC cells (C666–1/DOC) compared to DOC. MM@DOC loaded with magnetic nanoparticles improved the quality of tumor MRI imaging. MM@DOC also demonstrated significant antitumor effects in nude mice with C666–1/DOC NPC. In conclusion, MM@DOC exhibited promising inhibitory effects on resistant tumors both in vitro and in vivo, optimized tumor MRI imaging, and showed great potential in drug delivery and overcoming resistance.

We herein report a microwave-assisted Buchwald–Hartwig double amination reaction to synthesize potential thermally activated delayed fluorescence compounds, forming C(sp²)-N bonds between donor and acceptor units. Our approach reduces reaction times from 24 h to 10–30 min and achieves moderate to excellent yields, outperforming conventional heating methods. The method is compatible with various aryl bromides and secondary amines, including phenoxazine, phenothiazine, acridine, and carbazole. Density functional theory calculations have attributed the lack of reactivity with high energy barriers in the reductive elimination (RE) steps. Electron-withdrawing groups such as CF₃ increase the RE barrier, resulting in a 0% yield, while substituting carbazole with acridine lowers the barriers and enhances higher yields. Distortion–interaction analysis highlights steric hindrance as a key factor affecting the reaction outcome when the RE barrier is low and steric hindrance is minimal. This microwave-assisted method not only demonstrates a superior performance in terms of higher yields and shorter reaction times but also offers significant potential for reducing production costs of these materials.

Elevated serum phosphate levels have been linked to increased mortality rates. This study investigated the effect of millimolar (mM) concentrations of sodium hexametaphosphate (SHMP) on trypsin’s aggregation and structural stability at intestinal pH levels. We used various spectroscopic and microscopic techniques to investigate the structural changes of trypsin aggregates. Turbidity and light scattering results revealed that trypsin aggregates began to solubilize at SHMP concentrations above 1 mM, with maximum solubilization observed at 6 mM SHMP. Intrinsic, thioflavin T (ThT) fluorescence, and far-UV CD spectra indicated that trypsin amorphous aggregates turn into native-like structures in the presence of 6 mM SHMP. Transmission electron microscope (TEM) imaging also showed the disappearance of amorphous aggregates at higher SHMP concentrations. This study showed that higher SHMP concentrations solubilized the trypsin aggregates and induced a native-like conformation. These findings highlighted that SHMP could be a good protein aggregate solubilizer, with future applications in inclusion body solubilization and protein refolding.

Bothrops species are the main cause of snake bites in rural communities of tropical developing countries of Central and South America. Envenomation by Bothrops snakes is characterized by prominent local inflammation, hemorrhage and necrosis as well as systemic hemostatic disturbances. These pathological effects are mainly caused by the major toxins of the viperidae venoms, the snake venom metalloproteinases (SVMPs). Despite the antivenom therapy efficiency to block the main toxic effects on bite victims, this treatment shows limited efficacy to prevent tissue necrosis. Thus, drug-like inhibitors of these toxins have the potential to aid serum therapy of accidents inflicted by viper snakes. Broad-spectrum metalloprotease inhibitors bearing a hydroxamate zinc-binding group are potential candidates to improve snake bites therapy and could also be used to study toxin-ligand interactions. Therefore, in this work, we used both docking calculations and molecular dynamics simulations to assess the interactions between six hydroxamate inhibitors and two P–I SVMPs selected as models: Atroxlysin-I (hemorrhagic) from Bothrops atrox, and Leucurolysin-a (nonhemorrhagic) from Bothrops leucurus. We also employed a large variety of end-point free energy methods in combination with entropic terms to produce scoring functions of the relative affinities of the inhibitors for the toxins. Then we identified the scoring functions that best correlated with experimental data obtained from kinetic activity assays. In addition, to the characterization of these six molecules as inhibitors of the toxins, this study sheds light on the main enzyme–inhibitor interactions, explaining the broad-spectrum behavior of the inhibitors, and identifies the energetic and entropic terms that improve the performance of the scoring functions.

The development of catalysts with high activity and selectivity for the electrochemical nitrogen reduction reaction (NRR) remains crucial. Molybdenum carbide (Mo₂C) shows promise as an electrocatalyst for NRR but faces challenges due to the difficulty of N₂ adsorption and activation as well as the competitive hydrogen evolution reaction. In this study, we propose a strategy of combining TiO₂ with Mo₂C to form heterostructure catalysts. Our first-principles theoretical calculations indicate that the TiO₂–Mo₂C heterostructure exhibits enhanced N₂ adsorption and activation, attributed to the increased interaction between the π_4d^* orbital of Mo and the π_2p^* orbital of N₂, facilitated by the directional modulation of Mo’s d-orbitals by TiO₂. A more positive integrated crystal orbital Hamilton population and an elongated N≡N bond length prove this. Additionally, the higher Gibbs free energy for N₂ compared to that for H demonstrates a preference for N₂ adsorption. We further elucidate the catalytic mechanism for converting N₂ to NH₃ on the TiO₂–Mo₂C surface, identifying the associative distal pathway as the dominant route over the associative alternating pathway. This work highlights unique advantages of the TiO₂–Mo₂C heterostructure for the NRR and provides theoretical guidance for designing efficient NRR electrocatalysts.

Biodiesel offers an alternative to fossil fuels, primarily because it is derived from renewable sources, with the potential to mitigate issues such as pollutant and greenhouse gas emissions, resource scarcity, and the market instability of petroleum derivatives. However, lower durability and stability pose challenges. To address this, researchers worldwide are exploring technologies that employ specific molecules to slow down biodiesel’s oxidation process, thereby preserving its key physicochemical properties. This study investigates heterocyclic dihydroquinolinone derivatives as potential additives to enhance the oxidative stability of diesel-biodiesel blends. Comprehensive structural and computational analyses were carried out by density functional theory to investigate the reactivity aspects of these compounds as potential additive candidates. The supramolecular arrangements were predominantly stabilized by weak molecular interactions, such as C–H···O and C–H···π, which are associated with antioxidant and antibacterial properties. We demonstrate that these groups can act as electron-donating or electron-withdrawing substituents. We explored frontier molecular orbitals, which provide insights into chemical reactivity, acidity, basicity, and the best oxidizing and reducing agents. Finally, the molecular chemical potential maps indicate the nucleophilic and electrophilic regions and the Fukui indices show the sites of nucleophilic, electrophilic, and radical attacks. This comprehensive study paves the way to understanding how dihydroquinolinone-based compounds serve as alternatives for fuel additives.

Altered levels of intracellular protein glycosylation with O-linked β-N-acetylglucosamine (O-GlcNAc) have emerged as being involved in various cancers and neurodegenerative diseases. OGA inhibitors have proven critically useful as tools to help understand the roles of O-GlcNAc, yet accessing large quantities of inhibitors necessary for many animal studies remains a challenge. Herein is described a scalable method to produce Thiamet-G, a potent, selective, and widely used brain-permeable OGA inhibitor. This synthetic route begins with inexpensive precursor, requires no column chromatography, employs simple nontoxic reagents, and in a single campaign can furnish several hundred grams of crystalline Thiamet-G in an overall yield of 44% over six steps.

Electronic waste (e-waste) has become a significant environmental concern worldwide due to the rapid advancement of technology and short product lifecycles. Waste-printed electronic boards (WPCBs) contain valuable metals and semiconductors; among them, tin can be recycled and repurposed for sustainable material production. This study presents a potential ecofriendly methodology for the recovery of tin from WPCBs in the form of tin oxide nanostructured powders. The soldering points in the WPCBs are extracted and dissolved in the dilute HNO₃ solution, followed by the formation of metastannic acid, which is subsequently transformed into SnO₂ nanoparticles. Different characterization techniques (XRD, XPS, FE-SEM, and TEM) are employed to confirm the morphology and composition of nanoparticles. The prepared SnO₂ NPs, having a size range of <50 nm, show excellent photocatalytic degradation of cationic (methylene blue, MB) and anionic (eosin Y, EY) dyes for wastewater treatment. The as-synthesized SnO₂ can degrade the mixed dyes (MB+EY) under the illumination of natural sunlight at rate constants of 0.0153 and 0.1103 min^–1 for MB and EY, respectively. The positive zeta potential and smaller particle size of the SnO₂ NPs possess the extra advantage of the adsorption of anionic over cationic dye, resulting in faster degradation of EY, which is further supported by DFT calculation. The synthesis of SnO₂ from waste-printed electronic boards offers a dual benefit: It not only provides a sustainable solution for managing electronic waste but also contributes to the production of useful photocatalysts for wastewater treatment. By converting waste into valuable resources, this approach aligns with the principles of the circular economy and mitigates the environmental impact associated with e-waste disposal.

In this study, we realized a real-time and enzyme-free measurement of lactate in sweat in the same way as an enzyme-based amperometric method. A conductive polymer, which is based on polyaniline (PANI), was strongly coated on a glassy carbon electrode as a poly m-aminophenylboronic acid (PANI–PBA) membrane by drop-casting, which is a convenient method, owing to adhesive phytic acid (PA) molecules with negative charges included as a dopant. This polymer membrane had a functional structure with PBA in the PANI main chain, which expectedly induced electrical charges upon diol binding to lactate, owing to the formation of deprotonated boronate esters with negative charges. This indicates that PBA served as the self-dopant and as the site of binding to lactate. On the basis of the fundamental electrochemical characteristics such as the membrane resistance, the change in the current density of the PA-doped PANI–PBA electrode was quantitatively monitored with the change in lactate concentration from 1 to 300 mM under acidic conditions in real time, considering pH and interfering substances in sweat. Moreover, the sweat lactate concentration was determined to be ca. 60 mM using the PA-doped PANI–PBA electrode in a microfluidic system in measurements using sweat samples collected during exercise load. A change in current density induced a change in the density of charges in the capacitive PA-doped PANI–PBA membrane. This means that the detection mechanism for the change in the lactate concentration in sweat was based on repeated charging and discharging in the PA-doped PANI–PBA electrode.

The short-chain (C₄ to C₇) and ultrashort-chain (C₃ to C₂) per- and polyfluoroalkyl substances (PFAS) are bioaccumulative, carcinogenic to humans, and harder to remove using current technologies, which are often detected in drinking and environmental water samples. Herein, we report the development of nonafluorobutanesulfonyl (NFBS) and polyethylene-imine (PEI)-conjugated Fe₃O₄ magnetic nanoparticle-based magnetic nanoadsorbents and demonstrated that the novel adsorbent has the capability for highly efficient removal of six different short- and ultrashort-chain PFAS from drinking and environmental water samples. Reported experimental data indicates that by capitalizing the cooperative hydrophobic, fluorophilic, and electrostatic interaction processes, NFBS-PEI-conjugated magnetic nanoadsorbents can remove ∼100% short-chain perfluorobutanesulfonic acid within 30 min from the water sample with a maximum absorption capacity q_m of ∼234 mg g^–1. Furthermore, to show how cooperative interactions are necessary for effective capturing of ultrashort and short PFAS, a comparative study has been performed using PEI-attached magnetic nanoadsorbents without NFBS and acid-functionalized magnetic nanoadsorbents without PEI and NFBS. Reported data show that the ultrashort-chain perfluoropropanesulfonic acid capture efficiency is the highest for the NFBS-PEI-attached nanoadsorbent (q_m ∼ 187 mg g^–1) in comparison to the PEI-attached nanoadsorbent (q_m ∼ 119 mg g^–1) or carboxylic acid-attached nanoadsorbent (q_m ∼ 52 mg g^–1). In addition, the role of cooperative molecular interactions in highly efficient removal of ultrashort-chain PFAS has been analyzed in detail. Moreover, reported data demonstrate that nanoadsorbents can be used for effective removal of short-chain PFAS (<92%) and ultrashort-chain PFAS (<70%) simultaneously from reservoir, lake, tape, and river water samples within 30 min, which shows the potential of nanoadsorbents for real-life PFAS remediation.

Magnetron sputtering is a versatile method for investigating model system catalysts thanks to its simplicity, reproducibility, and chemical-free synthesis process. It has recently emerged as a promising technique for synthesizing δ-Ni₅Ga₃ thin films. Physically deposited thin films have significant potential to clarify certain aspects of catalysts by eliminating parameters such as particle size dependence, metal–support interactions, and the presence of surface ligands. In this work, we demonstrate the potential of magnetron sputtering for the synthesis and analysis of thin film catalysts, using Ni₅Ga₃ as a model system. Initially, deposition conditions were optimized by varying the deposition pressure, followed by an investigation of the temperature effects, aiming to map a structure zone dependence on temperature and pressure as in the Thornton model. The evolution of film crystallinity was monitored using a combination of grazing incidence X-ray diffraction (GI-XRD) and high-resolution scanning electron microscopy (HR-SEM). Additionally, ultrathin films were synthesized and annealed in H₂ at high temperatures to demonstrate the possibility of producing size-controlled nanoparticles by adjusting the annealing conditions. This work demonstrates the full potential of magnetron sputtering as a technique for synthesizing model system catalysts in various forms, opening new avenues for the research and development of additional catalytic systems.

At present, the refining of crude solder has many drawbacks such as high energy consumption, high environmental pollution, equipment corrosion, and low current efficiency. Therefore, a new technique for refining crude solder is of great practical importance. In this work, the electrorefining of crude solder in methanesulfonic acid (MSA) medium was studied. The conductivities of tin─MSA solutions had been measured and modeled to characterize the electrolyte. The effects of the electrorefining conditions on the electrorefining process were investigated systematically. The cell voltage, current efficiency, and fine solder appearance were used to characterize the electrorefining performance. Some operating parameters of the electrorefining process are established as follows: current density 207 A/m², tin concentration 120–160 g/L, free-MSA concentration 90–120 g/L, electrode spacing 4 cm, and temperature 305.15–315.15 K. Under these conditions, the average cell voltage is 0.30 V and the current efficiency is 99.31%. The total content of tin and lead of the fine solder with good product appearance is >99.99%. This technique offers low energy consumption, high productivity, and low environmental pollution.

Tunneling times were calculated in electron transfer processes using an asymmetric harmonic double-well model. The simplicity of a direct variational calculation in the approximate solution of the Schrödinger equation, along with the interpretation of tunneling times within the probabilistic framework of a two-level system, allows for the efficient and accurate determination of tunneling times with minimal computational cost. These calculations were applied to electron transfer processes in the study of the photosynthetic reaction center and in the context of catalysis in UV-induced DNA lesion repair and are in agreement with the experimental, computational, and theoretical results with which they were compared. It was seen that the donor–acceptor distance needed to be adjusted for closer agreement between the calculated and experimentally observed times. However, the adjusted values for this distance remain close to those reported in the literature.

A transition metal-free domino Michael/S_N2/aromatization annulation of 2-pyridylacetates with bromonitroolefins has been developed. A wide range of substrates containing various substituted groups was compatible with the present methodology and afforded functionalized indolizines with moderate to excellent yield (up to 99% yield). In addition, the potential practicality of the method stood out through scale-up reactions and further transformations to other valuable compounds. In our view, this study is an essential complement for the rapid construction of indolizine derivatives through a metal-free strategy.

Co-doped ZIF-8 as a water-stable visible light photocatalyst was prepared by using a one-pot, fast, cost-effective, and environmentally friendly method. The band structure of ZIF-8 was tuned through the incorporation of different percentages of cobalt to attain an optimal band gap (E_g) that enables the activation of ZIF-8 under visible light and minimizes the recombination of photogenerated charge carriers. A magnetic composite of Co-doped ZIF-8 was also synthesized to facilitate catalyst recycling and reusability through the application of an external magnetic field. Surface modification of magnetic Fe₃O₄ nanoparticles with microcrystalline cellulose (MCC) was used to reduce the level of agglomeration. The photocatalytic activities of Co-doped ZIF-8 (Co-ZIF-8) and Fe₃O₄/MCC/Co-ZIF-8 were evaluated for the photodegradation of methylene blue (MB) under visible light irradiation from a 20 W LED source. Co-ZIF-8 showed considerably higher photocatalytic activity than pure ZIF-8, confirming the success of the doping strategy. Both Co20%-ZIF-8 and Fe₃O₄/MCC/Co20%-ZIF-8 exhibited similar and remarkable photocatalytic activity under visible light (achieving 97% MB removal). The mechanism of photodegradation of MB by Fe₃O₄/MCC/Co20%-ZIF-8 was studied, revealing a first-order degradation kinetics (k = 13.78 × 10^–3 min^–1), with peroxide and hole species as the predominant active reagents. The magnetic composite successfully displayed recyclability and reusability over multiple cycles with negligible reduction in MB photodegradation efficiency.

Herein, we demonstrate a one-step, scalable, solution-processed method for the growth of nickel sulfide (NiS) nanostructures using single-source precursors (SSPs) on a flexible substrate as a versatile framework for simultaneous detection of four DNA nucleobases. The as-grown NiS nanostructures exhibit a broad bandgap range and spherical morphology with high surface area and significant porosity, as confirmed by SEM, TEM, and BET surface area analysis. Consequently, the NiS/Ni-foam electrode exhibited remarkable electrochemical performance toward the oxidation of A, G, T, and C due to its large surface area, high electrode activity, and efficient electron transfer capacity. Under the optimum conditions, the electrode demonstrated selective and simultaneous detection of all four nucleobases over a wide linear range from 200 to 1000 μM for A and G, and 50 to 500 μM for T and C, with a low limit of detection of 159 μM for A, 147.6 μM for G, 16.8 μM for T, and 45.9 μM for C, along with high sensitivity of 1.2 × 10^–4 A M^–1 for A, 6.1 × 10^–4 A M^–1 for G, 1.2 × 10^–3 A M^–1 for T, and 3.0 × 10^–4 A M^–1 for C. The as-fabricated electrode revealed excellent reproducibility and stability toward nucleobase detection and demonstrated a reliable DPV response under different bending and twisting conditions. For immediate practical application, NiS/Ni-foam was utilized to quantify the concentration of all nucleobases in calf thymus and Escherichia coli (E. coli) DNA, resulting in a (G + C)/(A + T) ratio of 0.79 and 1.10, respectively. This simple, cost-effective, and flexible NiS/Ni-foam electrode paves the way for the development of non-invasive, wearable biosensors for potential applications in early disease detection.

Efforts addressing sludge management, food security, and resource recovery have led to novel approaches in these areas. Electrically assisted conversion of sludge stands out as a promising technology for sewage sludge valorization, producing nitrogen and phosphorus-based fertilizers. The adoption of this technology, which could lead to a fertilizer circular economy, holds the potential to catalyze a transformative change in wastewater treatment facilities toward process intensification, innovation, and sustainability. This paper provides insights into the economic aspects of the technology, policy considerations, and challenges involved in realizing the potential of electrified processes for sludge valorization. To demonstrate the impact of the technology, a case study for its implementation in the United States assuming the municipal wastewater treatment plants market is discussed. It was found that electrically assisted sludge conversion could enable the recovery of nitrogen and phosphorus from waste, representing up to 9% of the nitrogen and 32% of the phosphorus consumption of the U.S. for fertilizer use. This technology also enables full electrification and modularization of the process, thereby presenting significant economic and environmental opportunities.

This study investigates whether 17β-estradiol (E2), a natural estrogen and one of the endocrine-disrupting chemicals responsible for water pollution, can be oxidatively decomposed under simulated solar light using a composite of tin oxide nanoparticles and graphene-like carbon nitride (g-CN) as a photocatalyst. The composite photocatalyst was prepared by heating a mixture of urea and tin acetate. FT-IR measurements revealed that g-CN possesses structural units similar to g-C₃N₄, a well-studied graphite-like carbon nitride. However, unlike g-C₃N₄, sharp diffraction lines were not observed in the XRD diffraction pattern of g-CN, indicating lower crystallinity. Elemental analysis showed that g-CN is slightly nitrogen-rich compared to g-C₃N₄, and UV–vis measurements indicated that the band gap of g-CN is slightly smaller than that of g-C₃N₄. The presence of tin in the composite of tin oxide and g-CN was clearly confirmed by XPS, although no sharp diffraction peaks were observed in the XRD patterns, suggesting the presence of microcrystals. Furthermore, FE-SEM observations did not reveal large tin oxide crystals, although EDS mapping indicated the presence of tin oxide. It was found that the prepared tin oxide and g-CN composites function effectively as photocatalysts for degrading E2 under simulated solar light. The degradation rate constant was evaluated to be k = 3.34 (0.14) × 10^–2 min^–1. Peroxide ion radicals were detected in ESR measurements from the irradiated solution, suggesting that peroxide ion radicals are generated through oxygen photoreduction as the counter-reaction of the oxidative decomposition of E2.

Dynamic soft matter systems composed of functionalized vesicles and liposomes are typically produced and then manipulated through external means, including the addition of exogenous molecules. In biology, natural cells possess greater autonomy, as their internal states are continuously updated, enabling them to effect higher order properties of the system. Therefore, a conceptual and technical gap exists between the natural and artificial systems. We engineered functionalized vesicles to form multicore aggregates capable of self-assembly due to the presence of complementary ssDNA strands. A dynamic process was then triggered through an exogenously triggered on-demand release of an endogenously produced displacer molecule, resulting in multicore aggregate disassembly. This approach explores how internal states of vesicles can affect the external organization, demonstrating a very simple programmable strategy for assembly and then endogenous disassembly. This framework supports the exploration of larger and more complex multicore entities, opening a path toward community behavior and a higher degree of autonomy.

The design of environmentally friendly methods for synthesizing molecular receptors is an expanding area within applied organic chemistry. This work systematically summarizes advances in the mechanochemical synthesis of molecular chemoreceptors. It discusses key achievements related to the synthesis of chemoreceptors containing azine, Schiff base, thiosemicarbazone, hydrazone, rhodamine 6G, imide, or amide moieties. Additionally, it highlights the application potential of mechanochemically synthesized molecular chemoreceptors in the recognition of ions and small molecules, along with a discussion of the mechanisms of detection processes.

Complex signal vectors, particularly spectra, are integral to many scientific domains. Interpreting these signals often involves decomposing them into contributions from independent components and subtraction or deconvolution of the channel and instrument noise. Despite the fundamental nature of this task, researchers frequently rely on costly commercial tools. To make such tools accessible to all, we present Tihi, interactive, open-source multiplatform software for interpolation, denoising, baseline correction, peak detection, and signal decomposition. Tihi provides a user-friendly graphical interface (GUI) that facilitates the analysis of spectroscopic data and more. It allows researchers to contribute to and freely distribute these tools, ensuring broad accessibility and fostering collaborative improvements. We present examples demonstrating the efficiency of the program using the spectra of different systems acquired by different spectroscopic techniques, including Raman (aspirin), IR (solid ammonia), XRD (anatase), and UV–vis (petal tip from the Puya alpestris flower). These examples showcase a variety of spectra that differ significantly, from signals with narrow profiles to signals with very broad profiles. This demonstrates the versatility of Tihi for peak identification in a wide range of spectroscopic techniques.

In deep and ultradeep clastic reservoirs, secondary porosity functions as the primary space for hydrocarbon storage, intricately associated with the dissolution processes of water-soluble organic acids (WSOAs). However, conventional theories concerning secondary porosity predominantly emphasize medium-depth or shallow reservoirs, lacking a thorough investigation into how WSOA-driven mechanisms affect deeper strata formations. To bridge this gap, our research involved selecting 36 samples from Mesozoic Permian clastic rock formations situated in western China’s Fukang Sag within the Junggar Basin region. We performed comprehensive analyses utilizing the Soxhlet extraction method combined with qualitative and quantitative assessments via 940 ion chromatography (Metrohm AG). These findings were integrated with oilfield production data to investigate the sources, composition, distribution characteristics, and influencing factors associated with organic acids in deep and ultradeep clastic reservoirs. Our investigation revealed that WSOAs persist even within ultradeep reservoirs; increased buried depths initially lead to a rise in WSOA concentrations followed by a subsequent decline. Similarly, effective porosities closely mirrored these trends alongside variations observed across WSOA concentrations while permeability remained consistently low yet stable throughout these transitions. This indicated significant involvement of WSOAs during dissolution processes contributing to the creation and maintenance of secondary pore spaces. Furthermore, notable positive correlations have emerged establishing a direct relationship between WSOA generation concentrations and corresponding shifts in formation pressures and temperatures. In deep and ultradeep reservoirs, the concentration of organic acids exhibits an initial increase followed by a subsequent decrease in response to escalating formation temperature and pressure. These findings underscore the critical roles played by key influential factors associated with WSOAs in these geological settings.

The PrBr₃–TlBr phase diagram was first established in the 1970s. Due to some inaccuracies, it was redetermined using differential scanning calorimetry. The results obtained differ significantly from those in the literature, which has been discussed in this paper. Only one congruently melting Tl₂PrBr₅ was confirmed, and the thermodynamic characterization of molar heat capacity temperature dependence was carried out for this compound. The compatibility of the obtained data was examined by using the CALPHAD method. The dependences of mixing enthalpy and mixing entropy of the liquid phase on the mole fraction were estimated.

This study investigates the fabrication of phase change material–poly(butylene adipate-co-terephthalate) (PCM–PBAT) composites through melt blending techniques, focusing on the impact of isophorone diisocyanate (IPDI) treatment on carbon nanotubes (CNTs) and (3-aminopropyl)triethoxysilane (APTES) treatment on aluminum nitride (AlN) particles. Analysis of mechanical properties highlights an enhancement in tensile strength with APTES-treated AlN particles, while dynamic mechanical analysis (DMA) reveals an increase in stiffness. Laser flash analysis (LFA) investigation demonstrates a significant increase, up to 325%, in thermal conductivity compared to PCM–PBAT composites without filler. Moreover, the fabricated composites exhibit enhanced latent heat storage capabilities, with the PCM–PBAT composite containing 30% filler (20PCM–PBAT–30F) showing promising latent heat values. These findings underscore the efficacy of selecting an appropriate PCM–PBAT ratio and surface functionalization of the filler particles in enhancing the latent heat storage and thermal and mechanical properties of the polymer composites, suggesting their potential application across diverse fields.

RET receptor tyrosine kinase is crucial for nerve and tissue development but can be an important oncogenic driver. This study focuses on exploring the design principles of potent RET inhibitors through molecular docking and 3D-QSAR modeling of 5,6-fused bicyclic heteroaromatic derivatives. First of all, RET inhibitors of 49 different bicyclic substructures were collected from five different data sources and selected through molecular docking simulations. QSAR models were built from the 3399 conformers of 952 RET inhibitors using the partial least-squares method and statistically evaluated. The optimal QSAR model exhibited high predictive performance, with R² (of training data) and Q² (of test data) values of 0.801 and 0.794, respectively, effectively predicting known inhibitors. The optimal model was doubly verified by patent-filed RET inhibitors as the out-of-set data to demonstrate acceptable residual analysis results. Moreover, feature importance analysis of the QSAR model outlined the impact of substituent characteristics on the inhibitory activity within the 5,6-fused bicyclic heteroaromatic core structures. Furthermore, the relationship between structure and inhibitory activity was successfully applied to the RET screening of known clinical and nonclinical kinase inhibitors to afford accurate off-target prediction.

Biosensors are transforming healthcare by delivering swift, precise, and economical diagnostic solutions. These analytical instruments combine biological indicators with physical transducers to identify and quantify biomarkers, thereby improving illness detection, management, and patient surveillance. Biosensors are widely utilized in healthcare for the diagnosis of chronic and infectious diseases, tailored treatment, and real-time health monitoring. This thorough overview examines several categories of biosensors and their uses in the detection of numerous biomarkers, including glucose, proteins, nucleic acids, and infections. Biosensors are commonly classified based on the type of transducer employed or the specific biorecognition element utilized. This review introduces a novel classification based on substrate morphology, offering a comprehensive perspective on biosensor categorization. Considerable emphasis is placed on the advancement of point-of-care biosensors, facilitating decentralized diagnostics and alleviating the strain on centralized healthcare systems. Recent advancements in nanotechnology have significantly improved the sensitivity, selectivity, and downsizing of biosensors, rendering them more efficient and accessible. The study examines problems such as stability, reproducibility, and regulatory approval that must be addressed to enable the widespread implementation of biosensors in clinical environments. The study examines the amalgamation of biosensors with wearable devices and smartphones, emphasizing the prospects for ongoing health surveillance and individualized medical care. This viewpoint clarifies the distinct types of biosensors and their particular roles, together with recent developments in the “smart biosensor” sector, facilitated by artificial intelligence and the Internet of Medical Things (IoMT). This novel approach seeks to deliver a comprehensive evaluation of the present condition of biosensor technology in healthcare, recent developments, and prospective paths, emphasizing their significance in influencing the future of medical diagnostics and patient care.

Silicon heterojunction (SHJ) solar cells, as one of the most promising passivated contact solar cell technologies of the next generation, have the advantages of high conversion efficiency, high open-circuit voltage, low-temperature coefficient, and no potential-induced degradation. For the single-side rear-emitter SHJ solar cells, the n-type carrier selective layer, which serves as the light-incident side, plays a pivotal role in determining the performance of heterojunction devices. Consequently, a superior n-doped layer should exhibit high optical transmittance and minimal optical absorption, along with a substantial effective doping level to guarantee the formation of dark conductivity (σ_d) and electron-transport capacity. In this work, we investigated the optical and electrical properties of different n-type monolayers and stacked gradient multilayers, including monolayer, bilayer, and trilayer Si-based thin films, acting as electron-transport layers (ETL) prepared by plasma-enhanced chemical vapor deposition, and studied the influences of these above layers on the performance of SHJ solar cells. The experimental results demonstrate that the ETL with an n-nc-Si:H/n-nc-SiOx:H/n⁺-nc-Si:H trilayer structure exhibits the potential to boost highly efficient solar cells. The bottom highly crystallized, lightly phosphorus-doped n-nc-Si:H film promotes rapid nucleation of the intermediate n-nc-SiOx:H film and thus reduces the thickness of the incubation layer, as well as improves the passivation contact. The n-nc-SiOx:H film in the middle layer provides excellent optical properties and reduces parasitic absorption, thereby increasing the short-circuit current density. Furthermore, the highly doped n⁺-nc-Si:H at the top offers an optimal ohmic contact with the reactive plasma deposition-grown TCO layer, which ultimately enhances the fill factor. Ultimately, a conversion efficiency of 20.41%, with an open-circuit voltage of 720 mV, a short-circuit current density of 39.34 mA/cm², and a filling factor of 72.05%, was achieved in the SHJ solar cell using a typical trilayer structure. This kind of trilayer structure has a particular significance for potential industrialized applications as it allows for efficient utilization of solar energy.

This research explores the development of engineered oil–water microemulsions stabilized by a synergistic combination of polymer and surfactant to enhance stability and interfacial properties for improved enhanced oil recovery (EOR). Conventional surfactant-stabilized emulsions often suffer from phase instability and limited wettability alteration during water flooding and chemical injection, hindering the EOR efficiency. In contrast, our formulations incorporating polymers significantly increase the emulsion viscosity and resilience to temperature fluctuations, resulting in enhanced phase stability. Experimental investigations reveal that while the water-microemulsion interfacial tension (IFT) increases with salinity, the oil-microemulsion IFT decreases substantially, achieving an optimal IFT of 4.43 × 10^–4 mN/m at balanced salinity levels. The microemulsions exhibit remarkable stability across varying temperatures, successfully transitioning between Winsor type II and III phases, which is critical for effective EOR applications. Notably, the addition of polymers enhances the viscosity of the surfactant-stabilized emulsion from 50 mPa·s at a shear rate of 10 s^–1 to 300 mPa·s, significantly improving emulsion stability, as confirmed by measured zeta potential values of −31.1 mV for the surfactant system and −33.2 mV for the polymer-augmented surfactant system. These enhancements contribute to improved sweep efficiency during the oil recovery processes. Furthermore, the microemulsions effectively alter the sandstone wettability from oil-wet to water-wet, promoting better oil displacement. Core flooding experiments demonstrate that injecting one pore volume of the polymer-augmented surfactant-stabilized microemulsion results in an additional 20.58% oil recovery compared with conventional water flooding.

Cancer stem cells (CSCs) are responsible for chemoresistance and tumor relapse in many solid malignancies, including lung and ovarian cancer. Ellagic acid (EA), a natural polyphenol, exhibits anticancer effects on various human malignancies. However, its impact and mechanism of action on cancer stem-like cells (CSLCs) are only partially understood. In this study, we evaluated the therapeutic potential and underlying molecular mechanism of EA isolated from tropical mango against CSLCs. Herein, we observed that EA treatment reduces the stem-like phenotypes in cancer cells, thereby lowering the cell survival and self-renewal potential of ovarian and lung CSLCs. Additionally, EA treatment limits the populations of lung and ovarian CSLCs characterized by CD133⁺ and CD44⁺CD117⁺, respectively. A mechanistic investigation showed that EA treatment induces ROS generation by altering mitochondrial dynamics, causing changes in the levels of Drp1 and Mfn2, which lead to an increased level of accumulation of DNA damage and eventually trigger apoptosis in CSLCs. Moreover, pretreatment with EA sensitizes CSLCs to cisplatin treatment by enhancing DNA damage accumulation and impairing the DNA repair ability of the CSLCs. Furthermore, EA pretreatment significantly reduces cisplatin-induced mutation frequency and improves drug retention in CSLCs, potentially suppressing the development of acquired drug resistance. Taken together, our results demonstrate an unreported finding that EA inhibits CSLCs by targeting mitochondrial function and triggering apoptosis. Thus, EA can be used either alone or in combination with other chemotherepeutic drugs for the management of cancer.

This study encompasses the validation of a simple, rapid, and sensitive HPLC/UV method developed in accordance with the guidelines set by ICH Q2(R2) for obtaining the active pharmaceutical ingredient from the glycosaminoglycan family in topical formulations. Previous methods reported for analyzing glycosaminoglycans in semisolid formulations are relatively complex and time-consuming, involving extraction, purification, and derivatization. This developed analytical method allows for straightforward extraction of the active pharmaceutical ingredient from the matrix, enabling the direct injection of samples. This method was performed and validated for the assay of the pharmaceutical gel and cream formulations to investigate the parameters of linearity (r = 0.9997 for the gel formulation and r = 0.9993 for the cream formulation), precision, accuracy, specificity, and robustness by HPLC/UV. Additionally, this method was used to determine the active ingredient in in vitro release studies. In vitro similarity correlation against commercial products was performed according to the Mann–Whitney U statistical test. The similarity results were 96.5–102.7% for the gel formulation and 98.0–106.0% for the cream formulation, which remained within the limits (75–133.33%) according to USP 1724. This proved that in vitro release profiles for both formulations were like those of the commercial product. In light of the research findings, we believe that the HPLC/UV analysis presented can be further enhanced in the future for determining the levels of active ingredients in various pharmaceutical formulations or for monitoring the levels of glycosaminoglycans in biological matrixes.

In the present study, porous calcium alginate films have been developed by the addition of 0.02, 0.1, and 0.5% (w/v) PVA to sodium alginate film solutionss. Poly(vinyl) alcohol played the role of a pore-forming agent for calcium alginate films, and the controlled pore sizes of the films were investigated by scanning electron microscopy and Fourier transform infrared spectroscopy analyses. Human fibroblast cell attachment was performed on the porous calcium alginate films (0.5-Ca-Alg), and then the film was coated with 1 and 3 wt % silver nanowires. Cell proliferation was enhanced on films after the coating of the silver nanowires. The MTT assay was performed on the calcium alginate films and silver nanowire-coated films, and the films were found to be nontoxic to human foreskin fibroblast cells at the end of 72 h of exposure. The existence of silver nanowires on the porous calcium alginate film endowed the material with good antibacterial activity. The swelling ability of the porous and silver nanowire-coated film (0.5-Ca-Alg-1/AgNW) increased by ∼64% in simulated body fluid (pH = 7.4) and distilled water compared to a nonporous film (Ca-Alg). The water vapor transmission rate of Ca-Alg was ∼45% enhanced thanks to the porosity of films and the existence of AgNW. Hereby, it is demonstrated that the novel silver nanowire-doped porous alginate materials would be potential wound dressing agents with desired physical properties, antibacterial activity, and availability to cell proliferation.