ACS Publications. Most Trusted. Most Cited. Most Read

OR SEARCH CITATIONS

My Activity
Publications
CONTENT TYPES

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:Chem. Mater. 2007, 19, 23, 5510-5523
RETURN TO ISSUEPREVArticleNEXT

Emergence of Undulations and Determination of Materials Properties in Large-Scale Molecular Dynamics Simulation of Layered Double Hydroxides

View Author Information
Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
Cite this: Chem. Mater. 2007, 19, 23, 5510–5523
Publication Date (Web):October 10, 2007
https://doi.org/10.1021/cm070923u
Copyright © 2007 American Chemical Society
Request reuse permissions

    Article Views

    781

    Altmetric

    -

    Citations

    49
    LEARN ABOUT THESE METRICS
    Read OnlinePDF (1 MB)
    Get e-Alerts
    Supporting Info (8)»
    SUBJECTS:

    Abstract

    Abstract Image

    Layered double hydroxides (LDHs) have generated a large amount of interest in recent years because of their ability to intercalate a multitude of anionic species. Atomistic simulation techniques such as molecular dynamics have provided considerable insight into the behavior of these materials. The advent of supercomputing grids allows us to explore larger-scale models with considerable ease. Here, we present our findings from large-scale molecular dynamics simulations of Mg2Al-LDHs intercalated with chloride ions. The largest studied system size consists of one million atoms with lateral dimensions of 588 Å × 678 Å. The system exhibits emergent properties, which are suppressed in smaller-scale simulations. Undulatory modes are caused by the collective thermal motion of atoms in the LDH layers. At length scales larger than 20.7 Å, these thermal undulations cause the LDH sheets to interact and the oscillations are damped. The thermal undulations provide information about the materials properties of the system. In this way, we obtain values for the bending modulus of 8.3 ± 0.4 × 10-19 J with in-plane Young's moduli of 63.4 ± 0.5 GPa for a hydrated system and 139 ± 1 GPa for the LDH sheets alone.

    *

     To whom correspondence should be addressed. E-mail:  p.v.coveney@ ucl.ac.uk.

    †

     Present address:  Department of Chemistry, University of Durham, South Road, Durham DH1 3LE, U.K.

    Supporting Information Available

    ARTICLE SECTIONS
    Jump To

    MPEG animations of height functions of systems (I−IV) and MD trajectories for 0−2 ns of systems (I−IV) with z expansion factor of 3 are included in the Supporting Information. This material is available free of charge via the Internet at http://pubs.acs.org.

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

    Cited By

    This article is cited by 49 publications.

    1. Sarah Ghazanfari, H.M. Nasrullah Faisal, Kalpana S. Katti, Dinesh R. Katti, Wenjie Xia. A Coarse-Grained Model for the Mechanical Behavior of Na-Montmorillonite Clay. Langmuir 2022, 38 (16) , 4859-4869. https://doi.org/10.1021/acs.langmuir.2c00005
    2. Randall T. Cygan, Jeffery A. Greathouse, Andrey G. Kalinichev. Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces. The Journal of Physical Chemistry C 2021, 125 (32) , 17573-17589. https://doi.org/10.1021/acs.jpcc.1c04600
    3. Meng Chen, Runliang Zhu, Xiancai Lu, Jianxi Zhu, Hongping He. Influences of Cation Ratio, Anion Type, and Water Content on Polytypism of Layered Double Hydroxides. Inorganic Chemistry 2018, 57 (12) , 7299-7313. https://doi.org/10.1021/acs.inorgchem.8b00949
    4. Meng Chen, Wei Shen, Xiancai Lu, Runliang Zhu, Hongping He, and Jianxi Zhu . Jumping Diffusion of Water Intercalated in Layered Double Hydroxides. The Journal of Physical Chemistry C 2016, 120 (23) , 12924-12931. https://doi.org/10.1021/acs.jpcc.6b04001
    5. Thomas Underwood, Valentina Erastova, and H. Chris Greenwell . Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces. The Journal of Physical Chemistry C 2016, 120 (21) , 11433-11449. https://doi.org/10.1021/acs.jpcc.6b00187
    6. Sebastian Metz, Richard L. Anderson, Dawn L. Geatches, James L. Suter, Robert Lines, and H. Chris Greenwell . Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol. The Journal of Physical Chemistry C 2015, 119 (22) , 12625-12642. https://doi.org/10.1021/jp512257z
    7. Todd R. Zeitler, Jeffery A. Greathouse, Julian D. Gale, and Randall T. Cygan . Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces. The Journal of Physical Chemistry C 2014, 118 (15) , 7946-7953. https://doi.org/10.1021/jp411092b
    8. Stephanie L. Teich-McGoldrick, Jeffery A. Greathouse, and Randall T. Cygan . Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects. The Journal of Physical Chemistry C 2012, 116 (28) , 15099-15107. https://doi.org/10.1021/jp303143s
    9. Yao-Tsung Fu, Gregory D. Zartman, Mitra Yoonessi, Lawrence F. Drummy, and Hendrik Heinz . Bending of Layered Silicates on the Nanometer Scale: Mechanism, Stored Energy, and Curvature Limits. The Journal of Physical Chemistry C 2011, 115 (45) , 22292-22300. https://doi.org/10.1021/jp208383f
    10. Julien Pisson, Nicole Morel-Desrosiers, Jean Pierre Morel, André de Roy, Fabrice Leroux, Christine Taviot-Guého, and Patrice Malfreyt . Tracking the Structural Dynamics of Hybrid Layered Double Hydroxides. Chemistry of Materials 2011, 23 (6) , 1482-1490. https://doi.org/10.1021/cm1030848
    11. Kuang Yu and J. R. Schmidt . Elucidating the Crystal Face- and Hydration-Dependent Catalytic Activity of Hydrotalcites in Biodiesel Production. The Journal of Physical Chemistry C 2011, 115 (5) , 1887-1898. https://doi.org/10.1021/jp105849d
    12. Jacob B. Swadling, Peter V. Coveney, and H. Christopher Greenwell. Clay Minerals Mediate Folding and Regioselective Interactions of RNA: A Large-Scale Atomistic Simulation Study. Journal of the American Chemical Society 2010, 132 (39) , 13750-13764. https://doi.org/10.1021/ja104106y
    13. H. Zhang, Z. P. Xu, G. Q. Lu and S. C. Smith . Computer Modeling Study for Intercalation of Drug Heparin into Layered Double Hydroxide. The Journal of Physical Chemistry C 2010, 114 (29) , 12618-12629. https://doi.org/10.1021/jp102724s
    14. Mary-Ann Thyveetil, Peter V. Coveney, H. Christopher Greenwell and James L. Suter. Role of Host Layer Flexibility in DNA Guest Intercalation Revealed by Computer Simulation of Layered Nanomaterials. Journal of the American Chemical Society 2008, 130 (37) , 12485-12495. https://doi.org/10.1021/ja8037068
    15. Bo Li and Jing He. Multiple Effects of Dodecanesulfonate in the Crystal Growth Control and Morphosynthesis of Layered Double Hydroxides. The Journal of Physical Chemistry C 2008, 112 (29) , 10909-10917. https://doi.org/10.1021/jp8039274
    16. Gerard Novell Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes, Tiago L. P. Galvão. Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles. Nanomaterials 2022, 12 (22) , 4039. https://doi.org/10.3390/nano12224039
    17. Shweta Sharma, Gaurav Sharma, Amit Kumar, Pooja Dhiman, Tahani Saad AlGarni, Mu. Naushad, Zeid A. ALOthman, Florian J. Stadler. Controlled synthesis of porous Zn/Fe based layered double hydroxides: Synthesis mechanism, and ciprofloxacin adsorption. Separation and Purification Technology 2021, 278 , 119481. https://doi.org/10.1016/j.seppur.2021.119481
    18. Gerard Novell-Leruth, Germán Pérez-Sánchez, Tiago L.P. Galvão, Dziyana Boiba, Sergey Poznyak, Jorge Carneiro, João Tedim, José R.B. Gomes. Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides. Applied Clay Science 2020, 198 , 105842. https://doi.org/10.1016/j.clay.2020.105842
    19. Brian Grégoire, Baptiste Dazas, Fabien Hubert, Emmanuel Tertre, Eric Ferrage, Laurent Grasset, Sabine Petit. Orientation measurements of clay minerals by polarized attenuated total reflection infrared spectroscopy. Journal of Colloid and Interface Science 2020, 567 , 274-284. https://doi.org/10.1016/j.jcis.2020.02.021
    20. Raju Nanda, Geoffrey M. Bowers, Narasimhan Loganathan, Sarah D. Burton, R. James Kirkpatrick. Temperature dependent structure and dynamics in smectite interlayers: 23 Na MAS NMR spectroscopy of Na-hectorite. RSC Advances 2019, 9 (22) , 12755-12765. https://doi.org/10.1039/C9RA01056D
    21. Jose A. Carrasco, Gonzalo Abellán, Eugenio Coronado. Influence of morphology in the magnetic properties of layered double hydroxides. Journal of Materials Chemistry C 2018, 6 (5) , 1187-1198. https://doi.org/10.1039/C7TC05569B
    22. P. Gonzalez Rodriguez, M. de Ruiter, T. Wijnands, J. E. ten Elshof. Porous Layered Double Hydroxides Synthesized using Oxygen Generated by Decomposition of Hydrogen Peroxide. Scientific Reports 2017, 7 (1) https://doi.org/10.1038/s41598-017-00283-9
    23. Sai Zhang, Yanyi Fu, Qinglin Sheng, Jianbin Zheng. Nickel–cobalt double hydroxide nanosheets wrapped amorphous Ni(OH) 2 nanoboxes: development of dopamine sensor with enhanced electrochemical properties. New J. Chem. 2017, 41 (21) , 13076-13084. https://doi.org/10.1039/C7NJ01835E
    24. Brian Grégoire, Valentina Erastova, Dawn L. Geatches, Stewart J. Clark, H. Christopher Greenwell, Donald G. Fraser. Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals. Geochimica et Cosmochimica Acta 2016, 176 , 239-258. https://doi.org/10.1016/j.gca.2015.12.026
    25. Shu-Heng He, Min Pu, Xiao-Fei Zhang, Chen-Xi Wang, Hai-Xia Wang. Analysis and simulations on the structure of sulfanilic acid zwitterion intercalated hydrotalcite and montmorillonite. RSC Advances 2016, 6 (87) , 83656-83662. https://doi.org/10.1039/C6RA13206E
    26. Cristina Cuautli, Joel Ireta. Theoretical investigations on the layer-anion interaction in Mg–Al layered double hydroxides: Influence of the anion nature and layer composition. The Journal of Chemical Physics 2015, 142 (9) https://doi.org/10.1063/1.4913570
    27. James L. Suter, Derek Groen, Peter V. Coveney. Chemically Specific Multiscale Modeling of Clay-Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self-Assembly and Emergent Materials Properties. Advanced Materials 2015, 27 (6) , 966-984. https://doi.org/10.1002/adma.201403361
    28. Farzad Arjomandi Rad, Zolfaghar Rezvani. Preparation of cubane-1,4-dicarboxylate–Zn–Al layered double hydroxide nanohybrid: comparison of structural and optical properties between experimental and calculated results. RSC Advances 2015, 5 (83) , 67384-67393. https://doi.org/10.1039/C5RA09716A
    29. Gonzalo Abellán, Eugenio Coronado, Carlos Martí-Gastaldo, Antonio Ribera, Jose Luis Jordá, Hermenegildo García. Photo-Switching in a Hybrid Material Made of Magnetic Layered Double Hydroxides Intercalated with Azobenzene Molecules. Advanced Materials 2014, 26 (24) , 4156-4162. https://doi.org/10.1002/adma.201400713
    30. Yan Zhang, Julian R.G. Evans. Morphologies developed by the drying of droplets containing dispersed and aggregated layered double hydroxide platelets. Journal of Colloid and Interface Science 2013, 395 , 11-17. https://doi.org/10.1016/j.jcis.2012.09.089
    31. Shulan Ma, Juan Wang, Li Du, Cuihong Fan, Yahong Sun, Genban Sun, Xiaojing Yang. Co‐Assembly of LDH Nanosheets with Crown Ethers: Structural Transformation and Water‐Adsorption Behavior. European Journal of Inorganic Chemistry 2013, 2013 (8) , 1363-1370. https://doi.org/10.1002/ejic.201200847
    32. Shulan Ma, Juan Wang, Li Du, Yahong Sun, Qingyang Gu, Genban Sun, Xiaojing Yang. A new method for fast intercalation of bulk crown ether guest into LDH. Journal of Colloid and Interface Science 2013, 393 , 29-35. https://doi.org/10.1016/j.jcis.2012.10.015
    33. Yan Zhang, Julian R.G. Evans. Alignment of layered double hydroxide platelets. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2012, 408 , 71-78. https://doi.org/10.1016/j.colsurfa.2012.05.033
    34. Jacob B. Swadling, Peter V. Coveney, H. Christopher Greenwell. Stability of free and mineral-protected nucleic acids: Implications for the RNA world. Geochimica et Cosmochimica Acta 2012, 83 , 360-378. https://doi.org/10.1016/j.gca.2011.12.023
    35. Yan Zhang, Julian R.G. Evans. Approaches to the manufacture of layered nanocomposites. Applied Surface Science 2012, 258 (6) , 2098-2102. https://doi.org/10.1016/j.apsusc.2011.03.151
    36. Radovan Toth, Francesca Santese, Simão P. Pereira, Daniel R. Nieto, Sabrina Pricl, Maurizio Fermeglia, Paola Posocco. Size and shape matter! A multiscale molecular simulation approach to polymer nanocomposites. Journal of Materials Chemistry 2012, 22 (12) , 5398. https://doi.org/10.1039/c2jm15763b
    37. Derek Groen, James Suter, Peter Coveney. Modelling Distributed Multiscale Simulation Performance: An Application to Nanocomposites. 2011, 105-111. https://doi.org/10.1109/eScienceW.2011.37
    38. Shulan Ma, Li Du, Juan Wang, Nankai Chu, Yahong Sun, Genban Sun, Xiaojing Yang, Kenta Ooi. Structural adjustment during intercalation of macrocyclic crown ether into LDH via swelling/restoration reaction: staging formation and mechanism insights. Dalton Transactions 2011, 40 (38) , 9835. https://doi.org/10.1039/c1dt10982k
    39. Hugh Christopher Greenwell. Modeling Layered‐Mineral Organic Interactions. 2010, 255-279. https://doi.org/10.1002/9783527630530.ch10
    40. Richard L. Anderson, H. Christopher Greenwel, James L. Suter, Rebecca M. Jarvis, Peter V. Coveney. Towards the design of new and improved drilling fluid additives using molecular dynamics simulations. Anais da Academia Brasileira de Ciências 2010, 82 (1) , 43-60. https://doi.org/10.1590/S0001-37652010000100005
    41. Qian Xu, Zhe-ming Ni, Jiang-hong Mao. First principles study of microscopic structures and layer-anion interactions in layered double hydroxides intercalated various univalent anions. Journal of Molecular Structure: THEOCHEM 2009, 915 (1-3) , 122-131. https://doi.org/10.1016/j.theochem.2009.08.033
    42. Daniel A. Kunz, Eva Max, Richard Weinkamer, Thomas Lunkenbein, Josef Breu, Andreas Fery. Deformation Measurements on Thin Clay Tactoids. Small 2009, 5 (16) , 1816-1820. https://doi.org/10.1002/smll.200801710
    43. Randall T. Cygan, Jeffery A. Greathouse, Hendrik Heinz, Andrey G. Kalinichev. Molecular models and simulations of layered materials. Journal of Materials Chemistry 2009, 19 (17) , 2470. https://doi.org/10.1039/b819076c
    44. James L. Suter, Richard L. Anderson, H. Christopher Greenwell, Peter V. Coveney. Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals. Journal of Materials Chemistry 2009, 19 (17) , 2482. https://doi.org/10.1039/b820445d
    45. James L. Suter, Peter V. Coveney. Computer simulation study of the materials properties of intercalated and exfoliated poly(ethylene)glycol clay nanocomposites. Soft Matter 2009, 5 (11) , 2239. https://doi.org/10.1039/b822666k
    46. Richard L. Anderson, H. Christopher Greenwell, James L. Suter, Peter V. Coveney, Mary-Ann Thyveetil. Determining materials properties of natural composites using molecular simulation. Journal of Materials Chemistry 2009, 19 (39) , 7251. https://doi.org/10.1039/b909119j
    47. Bo Li, Jing He, David G. Evans. Experimental investigation of sheet flexibility of layered double hydroxides: One-pot morphosynthesis of inorganic intercalates. Chemical Engineering Journal 2008, 144 (1) , 124-137. https://doi.org/10.1016/j.cej.2008.06.031
    48. Biqiong Chen, Julian R. G. Evans, H. Christopher Greenwell, Pascal Boulet, Peter V. Coveney, Allen A. Bowden, Andrew Whiting. A critical appraisal of polymer–clay nanocomposites. Chem. Soc. Rev. 2008, 37 (3) , 568-594. https://doi.org/10.1039/B702653F
    49. Pascal Boulet, H. Christopher Greenwell, Rebecca M. Jarvis, William Jones, Peter V. Coveney, Stephen Stackhouse. Gaining Insight into the Structure and Dynamics of Clay–Polymer Nanocomposite Systems Through Computer Simulation. , 175-203. https://doi.org/10.1007/978-0-387-68907-4_5
    Download PDF

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    MENDELEY PAIRING EXPIRED
    Your Mendeley pairing has expired. Please reconnect