Mie Potentials for Phase Equilibria Calculations: Application to Alkanes and PerfluoroalkanesClick to copy article linkArticle link copied!
Abstract
Transferable united-atom force fields, based on n − 6 Lennard-Jones potentials, are presented for normal alkanes and perfluorocarbons. It is shown that by varying the repulsive exponent the range of the potential can be altered, leading to improved predictions of vapor pressures while also reproducing saturated liquid densities to high accuracy. Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine the vapor liquid coexistence curves, vapor pressures, heats of vaporization, and critical points for normal alkanes methane through tetradecane, and perfluorocarbons perfluoromethane through perfluorooctane. For all molecules studied, saturated liquid densities are reproduced to within 1% of experiment. Vapor pressures for normal alkanes and perfluorocarbons were predicted to within 3% and 6% of experiment, respectively. Calculations performed for binary mixture vapor−liquid equilibria for propane + pentane show excellent agreement with experiment, while slight deviations are observed for the ethane + perfluoroethane mixture.
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(39)
, 9544-9552. https://doi.org/10.1021/acs.jpcb.4c04456
- Maximilian Fleck, Samir Darouich, Niels Hansen, Joachim Gross. Transferable Anisotropic Mie Potential Force Field for Alkanediols. The Journal of Physical Chemistry B 2024, 128
(19)
, 4792-4801. https://doi.org/10.1021/acs.jpcb.4c00962
- Maximilian Fleck, Joachim Gross, Niels Hansen. Multifidelity Gaussian Processes for Predicting Shear Viscosity over Wide Ranges of Liquid State Points Based on Molecular Dynamics Simulations. Industrial & Engineering Chemistry Research 2024, 63
(8)
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(22)
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(14)
, 4546-4558. https://doi.org/10.1021/acs.jctc.3c00338
- Sebastian Schmitt, Florian Fleckenstein, Hans Hasse, Simon Stephan. Comparison of Force Fields for the Prediction of Thermophysical Properties of Long Linear and Branched Alkanes. The Journal of Physical Chemistry B 2023, 127
(8)
, 1789-1802. https://doi.org/10.1021/acs.jpcb.2c07997
- Turan Selman Erkal, Norazanita Shamsuddin, Serdal Kirmizialtin, A. Ozgur Yazaydin. Computational Investigation of Structure–Function Relationship in Fluorine-Functionalized MOFs for PFOA Capture from Water. The Journal of Physical Chemistry C 2023, 127
(6)
, 3204-3216. https://doi.org/10.1021/acs.jpcc.2c07737
- Sonja A. M. Smith, Jamie T. Cripwell, Cara E. Schwarz. Application of Renormalization Corrections to SAFT-VR Mie. Industrial & Engineering Chemistry Research 2022, 61
(34)
, 12797-12812. https://doi.org/10.1021/acs.iecr.2c02004
- Pedro Morgado, João Barras, Amparo Galindo, George Jackson, Eduardo J. M. Filipe. Modeling the Fluid-Phase Equilibria of Semifluorinated Alkanes and Mixtures of (n-Alkanes + n-Perfluoroalkanes) with the SAFT-γ Mie Group-Contribution Approach. Journal of Chemical & Engineering Data 2020, 65
(12)
, 5909-5919. https://doi.org/10.1021/acs.jced.0c00785
- Julia Gebhardt, Matthias Kiesel, Sereina Riniker, Niels Hansen. Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients. Journal of Chemical Information and Modeling 2020, 60
(11)
, 5319-5330. https://doi.org/10.1021/acs.jcim.0c00479
- Matthias Fischer, Gernot Bauer, Joachim Gross. Transferable Anisotropic United-Atom Mie (TAMie) Force Field: Transport Properties from Equilibrium Molecular Dynamic Simulations. Industrial & Engineering Chemistry Research 2020, 59
(18)
, 8855-8869. https://doi.org/10.1021/acs.iecr.0c00848
- Matthias Fischer, Gernot Bauer, Joachim Gross. Force Fields with Fixed Bond Lengths and with Flexible Bond Lengths: Comparing Static and Dynamic Fluid Properties. Journal of Chemical & Engineering Data 2020, 65
(4)
, 1583-1593. https://doi.org/10.1021/acs.jced.9b01031
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(2)
, 919-929. https://doi.org/10.1021/acs.iecr.9b05323
- Richard A. Messerly, Mohammad Soroush Barhaghi, Jeffrey J. Potoff, Michael R. Shirts. Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria. Journal of Chemical & Engineering Data 2019, 64
(9)
, 3701-3717. https://doi.org/10.1021/acs.jced.8b01232
- Christian Waibel, Joachim Gross. Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen. Journal of Chemical Theory and Computation 2019, 15
(4)
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(1)
, 572-583. https://doi.org/10.1021/acs.jctc.8b00343
- Zheng Gong, Yanze Wu, Liang Wu, Huai Sun. Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning. Journal of Chemical Information and Modeling 2018, 58
(12)
, 2502-2516. https://doi.org/10.1021/acs.jcim.8b00407
- Sadia Rahman, Olga Lobanova, Guadalupe Jiménez-Serratos, Carlos Braga, Vasilios Raptis, Erich A. Müller, George Jackson, Carlos Avendaño, Amparo Galindo. SAFT-γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions. The Journal of Physical Chemistry B 2018, 122
(39)
, 9161-9177. https://doi.org/10.1021/acs.jpcb.8b04095
- Richard A. Messerly, S. Mostafa Razavi, Michael R. Shirts. Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions. Journal of Chemical Theory and Computation 2018, 14
(6)
, 3144-3162. https://doi.org/10.1021/acs.jctc.8b00223
- Christian Waibel, Joachim Gross. Modification of the Wolf Method and Evaluation for Molecular Simulation of Vapor–Liquid Equilibria. Journal of Chemical Theory and Computation 2018, 14
(4)
, 2198-2206. https://doi.org/10.1021/acs.jctc.7b01190
- Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Loren Schwiebert, and Jeffrey J. Potoff . Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes. Journal of Chemical & Engineering Data 2017, 62
(6)
, 1806-1818. https://doi.org/10.1021/acs.jced.6b01036
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(46)
, 12123-12132. https://doi.org/10.1021/acs.iecr.6b02182
- Richard A. Messerly, Thomas A. Knotts IV, Richard L. Rowley, and W. Vincent Wilding . Improved Estimates of the Critical Point Constants for Large n-Alkanes Using Gibbs Ensemble Monte Carlo Simulations. Journal of Chemical & Engineering Data 2016, 61
(10)
, 3640-3649. https://doi.org/10.1021/acs.jced.6b00574
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(24)
, 13093-13164. https://doi.org/10.1021/acs.chemrev.5b00215
- Fenglei Cao and Huai Sun . Transferability and Nonbond Functional Form of Coarse Grained Force Field – Tested on Linear Alkanes. Journal of Chemical Theory and Computation 2015, 11
(10)
, 4760-4769. https://doi.org/10.1021/acs.jctc.5b00573
- Andrea Hemmen and Joachim Gross . Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins. The Journal of Physical Chemistry B 2015, 119
(35)
, 11695-11707. https://doi.org/10.1021/acs.jpcb.5b01354
- Andrea Hemmen, Athanassios Z. Panagiotopoulos, and Joachim Gross . Grand Canonical Monte Carlo Simulations Guided by an Analytic Equation of State—Transferable Anisotropic Mie Potentials for Ethers. The Journal of Physical Chemistry B 2015, 119
(23)
, 7087-7099. https://doi.org/10.1021/acs.jpcb.5b01806
- V. Lachet, J.-M. Teuler, and B. Rousseau . Classical Force Field for Hydrofluorocarbon Molecular Simulations. Application to the Study of Gas Solubility in Poly(vinylidene fluoride). The Journal of Physical Chemistry A 2015, 119
(1)
, 140-151. https://doi.org/10.1021/jp506895p
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(10)
, 3069-3079. https://doi.org/10.1021/je500151a
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(10)
, 3144-3150. https://doi.org/10.1021/je500202q
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(7)
, 2632-2647. https://doi.org/10.1021/ct500161f
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(34)
, 9910-9921. https://doi.org/10.1021/jp404314k
- Pedro Duarte, Marcelo Silva, Djêide Rodrigues, Pedro Morgado, Luís F. G. Martins, and Eduardo J. M. Filipe . Liquid Mixtures Involving Hydrogenated and Fluorinated Chains: (p, ρ, T, x) Surface of (Ethanol + 2,2,2-Trifluoroethanol), Experimental and Simulation. The Journal of Physical Chemistry B 2013, 117
(33)
, 9709-9717. https://doi.org/10.1021/jp3105387
- Carlos Avendaño, Thomas Lafitte, Claire S. Adjiman, Amparo Galindo, Erich A. Müller, and George Jackson . SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes. The Journal of Physical Chemistry B 2013, 117
(9)
, 2717-2733. https://doi.org/10.1021/jp306442b
- Carlos Avendaño, Thomas Lafitte, Amparo Galindo, Claire S. Adjiman, George Jackson, and Erich A. Müller . SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide. The Journal of Physical Chemistry B 2011, 115
(38)
, 11154-11169. https://doi.org/10.1021/jp204908d
- Pedro Morgado, Carlos M. C. Laginhas, J. Ben Lewis, Clare McCabe, Luís F. G. Martins, Eduardo J. M. Filipe. Viscosity of Liquid Perfluoroalkanes and Perfluoroalkylalkane Surfactants. The Journal of Physical Chemistry B 2011, 115
(29)
, 9130-9139. https://doi.org/10.1021/jp201364k
- Thijs van Westen, Thijs J. H. Vlugt, and Joachim Gross . Determining Force Field Parameters Using a Physically Based Equation of State. The Journal of Physical Chemistry B 2011, 115
(24)
, 7872-7880. https://doi.org/10.1021/jp2026219
- Katie A. Maerzke and J. Ilja Siepmann . Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes. The Journal of Physical Chemistry B 2011, 115
(13)
, 3452-3465. https://doi.org/10.1021/jp1063935
- Thi Vo. Theory and simulation of ligand functionalized nanoparticles – a pedagogical overview. Soft Matter 2024, 20
(17)
, 3554-3576. https://doi.org/10.1039/D4SM00177J
- Javier Pozos-García, Edgar Núñez-Rojas, José Luis Quiroz-Fabián, Adriana Pérez-Espinosa, José Alejandre. Efficient search of molecular interaction parameters for polar liquids. Molecular Physics 2024, 131 https://doi.org/10.1080/00268976.2024.2343386
- Saumya Suvarna, Madhu Priya. Role of range of interaction potential on structure and dynamics of a one-component system of particles interacting via Mie potential. AIP Advances 2024, 14
(4)
https://doi.org/10.1063/5.0199631
- Denis Saric, Ian H. Bell, Gabriela Guevara-Carrion, Jadran Vrabec. Influence of repulsion on entropy scaling and density scaling of monatomic fluids. The Journal of Chemical Physics 2024, 160
(10)
https://doi.org/10.1063/5.0196592
- Richard J. Sadus. Intermolecular pair potentials and force fields. 2024, 51-116. https://doi.org/10.1016/B978-0-323-85398-9.00017-4
- Nikita A. Dmitryuk, Lucia A. Mistryukova, Nikita P. Kryuchkov, Sergey A. Khrapak, Stanislav O. Yurchenko. Diffusion mobility increases linearly on liquid binodals above triple point. Scientific Reports 2023, 13
(1)
https://doi.org/10.1038/s41598-022-26390-w
- Gajanan Kanagalingam, Sebastian Schmitt, Florian Fleckenstein, Simon Stephan. Data scheme and data format for transferable force fields for molecular simulation. Scientific Data 2023, 10
(1)
https://doi.org/10.1038/s41597-023-02369-8
- David Fertig, Simon Stephan. Influence of dispersive long-range interactions on transport and excess properties of simple mixtures. Molecular Physics 2023, 121
(19-20)
https://doi.org/10.1080/00268976.2022.2162993
- Johann Fischer, Martin Wendland. On the history of key empirical intermolecular potentials. Fluid Phase Equilibria 2023, 573 , 113876. https://doi.org/10.1016/j.fluid.2023.113876
- Mengru Zhang, François Sicard, Turan Selman Erkal, Geoffrey M. Bowers, A. Ozgur Yazaydin. The role of surface thermodynamics and kinetics in the removal of PFOA from aqueous solutions. Surfaces and Interfaces 2023, 41 , 103271. https://doi.org/10.1016/j.surfin.2023.103271
- Simon Stephan, Maximilian Urschel. Characteristic curves of the Mie fluid. Journal of Molecular Liquids 2023, 383 , 122088. https://doi.org/10.1016/j.molliq.2023.122088
- Justinas Šlepavičius, Alessandro Patti, James L. McDonagh, Carlos Avendaño. Application of machine-learning algorithms to predict the transport properties of Mie fluids. The Journal of Chemical Physics 2023, 159
(2)
https://doi.org/10.1063/5.0151123
- Marcus J. Tillotson, Nikolaos I. Diamantonis, Corneliu Buda, Leslie W. Bolton, Erich A. Müller. Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities. Physical Chemistry Chemical Physics 2023, 25
(18)
, 12607-12628. https://doi.org/10.1039/D2CP05423J
- Gözdenur Toraman, Toon Verstraelen, Dieter Fauconnier. Impact of Ad Hoc Post-Processing Parameters on the Lubricant Viscosity Calculated with Equilibrium Molecular Dynamics Simulations. Lubricants 2023, 11
(4)
, 183. https://doi.org/10.3390/lubricants11040183
- Sainan Sun, Zhi Yang, Bowen Sheng, Yunxiao Wang, Yanxing Zhao, Xueqiang Dong, Maoqiong Gong. The viscosity of liquid ethene: Measurement and molecular dynamic simulation. The Journal of Chemical Thermodynamics 2023, 178 , 106957. https://doi.org/10.1016/j.jct.2022.106957
- Daniel J. Carlson, Neil F. Giles, W. Vincent Wilding, Thomas A. Knotts. Improved liquid viscosity prediction with the novel TLVMie force field for branched hydrocarbons. Fluid Phase Equilibria 2023, 566 , 113681. https://doi.org/10.1016/j.fluid.2022.113681
- Sven Pohl, Robin Fingerhut, Monika Thol, Jadran Vrabec, Roland Span. Equation of state for the Mie (
λ
r,6) fluid with a repulsive exponent from 11 to 13. The Journal of Chemical Physics 2023, 158
(8)
https://doi.org/10.1063/5.0133412
- Daniel J. Carlson, Neil F. Giles, W. Vincent Wilding, Thomas A. Knotts. Liquid viscosity oriented parameterization of the Mie potential for reliable predictions of normal alkanes and alkylbenzenes. Fluid Phase Equilibria 2022, 561 , 113522. https://doi.org/10.1016/j.fluid.2022.113522
- Tomás Rego, Gonçalo M.C. Silva, Michel Goldmann, Eduardo J.M. Filipe, Pedro Morgado. Optimized all-atom force field for alkynes within the OPLS-AA framework. Fluid Phase Equilibria 2022, 554 , 113314. https://doi.org/10.1016/j.fluid.2021.113314
- L. Dai, P. P. Rutkevych, S. Chakraborty, G. Wu, J. Ye, Y. H. Lau, H. Ramanarayan, D. T. Wu. Molecular dynamics simulation of octacosane for phase diagrams and properties
via
the united-atom scheme. Physical Chemistry Chemical Physics 2021, 23
(37)
, 21262-21271. https://doi.org/10.1039/D1CP02720D
- Fariborz Shaahmadi, Ruan M. Hurter, Andries J. Burger, Jamie T. Cripwell. Improving the SAFT-γ Mie equation of state to account for functional group interactions in a structural (s-SAFT-γ Mie) framework: Linear and branched alkanes. The Journal of Chemical Physics 2021, 154
(24)
https://doi.org/10.1063/5.0048315
- Thijs van Westen. Algebraic second virial coefficient of the Mie
m
− 6 intermolecular potential based on perturbation theory. The Journal of Chemical Physics 2021, 154
(23)
https://doi.org/10.1063/5.0050659
- B. Ibarra-Tandi, J.A. Moreno-Razo, J. Munguía-Valadez, J. López-Lemus, M.A. Chávez-Rojo. Effects of the repulsive and attractive forces on phase equilibrium and critical properties of two-dimensional non-conformal simple fluids. Journal of Molecular Liquids 2021, 326 , 115234. https://doi.org/10.1016/j.molliq.2020.115234
- Thijs van Westen, Joachim Gross. Accurate first-order perturbation theory for fluids:
uf
-theory. The Journal of Chemical Physics 2021, 154
(4)
https://doi.org/10.1063/5.0031545
- Richard J. Sadus. Effect of the range of particle cohesion on the phase behavior and thermodynamic properties of fluids. The Journal of Chemical Physics 2020, 153
(24)
https://doi.org/10.1063/5.0031517
- Richard J. Sadus. Vapor–liquid equilibria and cohesive
r
−4 interactions. The Journal of Chemical Physics 2020, 153
(20)
https://doi.org/10.1063/5.0029552
- Aleksey Vishnyakov, Tim Weathers, Ashvin Hosangadi, Yee C. Chiew. Molecular models for phase equilibria of alkanes with air components and combustion products I. Alkane mixtures with nitrogen, CO2 and water. Fluid Phase Equilibria 2020, 514 , 112553. https://doi.org/10.1016/j.fluid.2020.112553
- Pedro Morgado, Beatriz Colaço, Vera Santos, George Jackson, Eduardo J. M. Filipe. Modelling the thermodynamic properties and fluid-phase equilibria of
n
-perfluoroalkanes and their binary mixtures with the SAFT-
γ
Mie group contribution equation of state. Molecular Physics 2020, 118
(9-10)
, e1722270. https://doi.org/10.1080/00268976.2020.1722270
- E. M. Apfelbaum, V. S. Vorob’ev. Systematization of the Critical Parameters of Substances due to Their Connection with Heat of Evaporation and Boyle Temperature. International Journal of Thermophysics 2020, 41
(1)
https://doi.org/10.1007/s10765-019-2581-6
- S. Mostafa Razavi, Richard A. Messerly, J. Richard Elliott. Coexistence calculation using the isothermal-isochoric integration method. Fluid Phase Equilibria 2019, 501 , 112236. https://doi.org/10.1016/j.fluid.2019.06.026
- Richard A. Messerly, Michelle C. Anderson, S. Mostafa Razavi, J. Richard Elliott. Mie 16–6 force field predicts viscosity with faster-than-exponential pressure dependence for 2,2,4-trimethylhexane. Fluid Phase Equilibria 2019, 495 , 76-85. https://doi.org/10.1016/j.fluid.2019.05.013
- Dominik Weidler, Joachim Gross. Phase equilibria of binary mixtures with alkanes, ketones, and esters based on the Transferable Anisotropic Mie force field. Fluid Phase Equilibria 2019, 490 , 123-132. https://doi.org/10.1016/j.fluid.2019.02.009
- Mohammad Soroush Barhaghi, Jeffrey J. Potoff. Prediction of phase equilibria and Gibbs free energies of transfer using molecular exchange Monte Carlo in the Gibbs ensemble. Fluid Phase Equilibria 2019, 486 , 106-118. https://doi.org/10.1016/j.fluid.2018.12.032
- Jörg Baz, Niels Hansen, Joachim Gross. On the use of transport properties to discriminate Mie-type molecular models for 1-propanol optimized against VLE data. The European Physical Journal Special Topics 2019, 227
(14)
, 1529-1545. https://doi.org/10.1140/epjst/e2019-800178-4
- Richard A. Messerly, Michelle C. Anderson, S. Mostafa Razavi, J. Richard Elliott. Improvements and limitations of Mie λ-6 potential for prediction of saturated and compressed liquid viscosity. Fluid Phase Equilibria 2019, 483 , 101-115. https://doi.org/10.1016/j.fluid.2018.11.002
- Pedro Morgado, Luís F. G. Martins, Eduardo J. M. Filipe. From nano-emulsions to phase separation: evidence of nano-segregation in (alkane + perfluoroalkane) mixtures using
129
Xe NMR Spectroscopy. Physical Chemistry Chemical Physics 2019, 21
(7)
, 3742-3751. https://doi.org/10.1039/C8CP06509H
- Richard J. Sadus. Two-body intermolecular potentials from second virial coefficient properties. The Journal of Chemical Physics 2019, 150
(2)
https://doi.org/10.1063/1.5080308
- Younes Nejahi, Mohammad Soroush Barhaghi, Jason Mick, Brock Jackman, Kamel Rushaidat, Yuanzhe Li, Loren Schwiebert, Jeffrey Potoff. GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids. SoftwareX 2019, 9 , 20-27. https://doi.org/10.1016/j.softx.2018.11.005
- Richard A. Messerly, Michael R. Shirts, Andrei F. Kazakov. Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie
λ
-6 force field. The Journal of Chemical Physics 2018, 149
(11)
https://doi.org/10.1063/1.5039504
- Mohammad Soroush Barhaghi, Korosh Torabi, Younes Nejahi, Loren Schwiebert, Jeffrey J. Potoff. Molecular exchange Monte Carlo: A generalized method for identity exchanges in grand canonical Monte Carlo simulations. The Journal of Chemical Physics 2018, 149
(7)
https://doi.org/10.1063/1.5025184
- Richard J. Sadus. Second virial coefficient properties of the
n
-
m
Lennard-Jones/Mie potential. The Journal of Chemical Physics 2018, 149
(7)
https://doi.org/10.1063/1.5041320
- Dominik Weidler, Joachim Gross. Individualized force fields for alkanes, olefins, ethers and ketones based on the transferable anisotropic Mie potential. Fluid Phase Equilibria 2018, 470 , 101-108. https://doi.org/10.1016/j.fluid.2018.02.012
- Christian Waibel, Rolf Stierle, Joachim Gross. Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field. Fluid Phase Equilibria 2018, 456 , 124-130. https://doi.org/10.1016/j.fluid.2017.09.024
- Himanshu Goel, Zachary W. Windom, Charles L. Butler, Neeraj Rai. Phase Equilibria and Condensed Phase Properties of Fluorinated Alkanes via First Principles Simulations. ChemistrySelect 2017, 2
(36)
, 11969-11976. https://doi.org/10.1002/slct.201701972
- Mansi S. Shah, J. Ilja Siepmann, Michael Tsapatsis. Transferable potentials for phase equilibria. Improved united‐atom description of ethane and ethylene. AIChE Journal 2017, 63
(11)
, 5098-5110. https://doi.org/10.1002/aic.15816
- Stephan Werth, Katrin Stöbener, Martin Horsch, Hans Hasse. Simultaneous description of bulk and interfacial properties of fluids by the Mie potential. Molecular Physics 2017, 115
(9-12)
, 1017-1030. https://doi.org/10.1080/00268976.2016.1206218
- Jeremy R. Phifer, Courtney E. Cox, Larissa Ferreira da Silva, Gabriel Gonçalves Nogueira, Ana Karolyne Pereira Barbosa, Ryan T. Ley, Samantha M. Bozada, Elizabeth J. O’Loughlin, Andrew S. Paluch. Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations. Molecular Physics 2017, 115
(9-12)
, 1286-1300. https://doi.org/10.1080/00268976.2017.1284356
- Mohammad Soroush Barhaghi, Jason R. Mick, Jeffrey J. Potoff. Optimised Mie potentials for phase equilibria: application to alkynes. Molecular Physics 2017, 115
(9-12)
, 1378-1388. https://doi.org/10.1080/00268976.2017.1297862
- Richard A. Messerly, Thomas A. Knotts, W. Vincent Wilding. Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for
n
-alkanes. The Journal of Chemical Physics 2017, 146
(19)
https://doi.org/10.1063/1.4983406
- I.M. Zerón, L.A. Padilla, F. Gámez, J. Torres-Arenas, A.L. Benavides. Discrete perturbation theory for Mie potentials. Journal of Molecular Liquids 2017, 229 , 125-136. https://doi.org/10.1016/j.molliq.2016.12.026
- Paul A. Mountford, Mark A. Borden. On the thermodynamics and kinetics of superheated fluorocarbon phase-change agents. Advances in Colloid and Interface Science 2016, 237 , 15-27. https://doi.org/10.1016/j.cis.2016.08.007
- Juan Carlos Castro-Palacio, Robert Hellmann, Velisa Vesovic. Dilute gas viscosity of
n
-alkanes represented by rigid Lennard-Jones chains. Molecular Physics 2016, 114
(21)
, 3171-3182. https://doi.org/10.1080/00268976.2016.1222456
- Richard A. Messerly, Thomas A. Knotts, Richard L. Rowley, W. Vincent Wilding. An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation. Fluid Phase Equilibria 2016, 425 , 432-442. https://doi.org/10.1016/j.fluid.2016.06.041
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(18)
, 2597-2614. https://doi.org/10.1080/00268976.2016.1218077
- James Ewen, Chiara Gattinoni, Foram Thakkar, Neal Morgan, Hugh Spikes, Daniele Dini. A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants. Materials 2016, 9
(8)
, 651. https://doi.org/10.3390/ma9080651
- Minhua Zhang, Lihang Chen, Huaming Yang, Xijiang Sha, Jing Ma. Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene. Journal of Molecular Modeling 2016, 22
(7)
https://doi.org/10.1007/s00894-016-3033-x
- Carmelo Herdes, Esther Forte, George Jackson, Erich A Müller. Predicting the adsorption of
n
-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-
γ
Mie coarse-grained force fields. Adsorption Science & Technology 2016, 34
(1)
, 64-78. https://doi.org/10.1177/0263617415619528
- Aleksandra Gonciaruk, Louis Runcieman, Carlos Avendaño, Flor R Siperstein. 8th Industrial Fluid Properties Simulation Challenge:
n
-Perfluorohexane adsorption prediction on activated carbon BAM-P109 by molecular simulation. Adsorption Science & Technology 2016, 34
(1)
, 93-109. https://doi.org/10.1177/0263617415619537
- Jason R. Mick, Mohammad Soroush Barhaghi, Brock Jackman, Kamel Rushaidat, Loren Schwiebert, Jeffrey J. Potoff. Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes. The Journal of Chemical Physics 2015, 143
(11)
https://doi.org/10.1063/1.4930138
- N.S. Ramrattan, C. Avendaño, E.A. Müller, A. Galindo. A corresponding-states framework for the description of the Mie family of intermolecular potentials. Molecular Physics 2015, 113
(9-10)
, 932-947. https://doi.org/10.1080/00268976.2015.1025112
- Stephanie Delage-Santacreu, Guillaume Galliero, Hai Hoang, Jean-Patrick Bazile, Christian Boned, Josefa Fernandez. Thermodynamic scaling of the shear viscosity of Mie
n
-6 fluids and their binary mixtures. The Journal of Chemical Physics 2015, 142
(17)
https://doi.org/10.1063/1.4919296
- Hector Dominguez. The non-ideal behaviour of the interfacial tension of the n-heptane+perfluoro-n-hexane mixture: A computational study. Chemical Physics Letters 2015, 627 , 77-81. https://doi.org/10.1016/j.cplett.2015.03.039
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