Hostname: page-component-cd9895bd7-7cvxr Total loading time: 0 Render date: 2024-12-26T08:44:20.922Z Has data issue: false hasContentIssue false
  • English
  • Français

A molecular dynamics study of the mechanical properties of kaolinite under uniaxial and isothermal compression at various temperatures

Published online by Cambridge University Press:  13 October 2022

Y. Cui ,
H. Y. Wang ,
H. Y. Zhao  and
H. Yang
Y. Cui
Affiliation:
The Third Construction Engineering Company Ltd of China Construction Second Engineering Bureau, Beijing 100070, China
H. Y. Wang
Affiliation:
China Mobile Communications Group Company LTD., Beijing 100032, China
H. Y. Zhao
Affiliation:
The Third Construction Engineering Company Ltd of China Construction Second Engineering Bureau, Beijing 100070, China
H. Yang*
Affiliation:
School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, China
*
*Email: qiheng_2000@163.com
Get access Rights & Permissions [Opens in a new window]

Abstract

Uniaxial and isothermal compression tests of kaolinite were carried out using molecular dynamics simulations. Five different temperatures (300, 400, 500, 600 and 700 K) and pressures ranging from 0.0001 to 50 GPa were selected to study the temperature and pressure effects on the mechanical properties of kaolinite. As kaolinite may undergo a phase transition at ~1572 K, a highest temperature of 700 K was chosen to avoid such structural change. The Young's modulus, strength and elastic constants of kaolinite under various temperatures were calculated, and the relative change of the elastic constant C33 with temperature was found to be almost 12 times greater than the relative change of the interlayer constant C11. The microstructures under various compressive strains were tracked and they exhibited various failure modes in three directions. The temperature and pressure effects on the mechanical properties of three crystal directions were analysed. The results showed that the Young's modulus of the z-direction is the most affected by temperature; however, the influence of temperature on the strengths of the three crystal directions was the same. In addition, the structure of the z-direction was the most sensitive to temperature under the same hydrostatic pressure due to the weak interactions between layers.

Keywords

kaolinitemechanical propertiesmolecular dynamicspressure and temperature effects
Type
Article
Information
Clay Minerals , Volume 57 , Issue 2 , June 2022 , pp. 131 - 138
Copyright
Copyright © The Author(s), 2022. Published by Cambridge University Press on behalf of The Mineralogical Society of Great Britain and Ireland

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

Associate Editor: Hendrik Heinz

References

Abdi-Khangah, M., Barati, H. & Zhang, Z (2018) Stability analysis of xanthan–Cr(III)–clay nanocomposite gel: an experimental investigation. Energy & Fuels, 32, 2640–2640.10.1021/acs.energyfuels.7b03860CrossRefGoogle Scholar
Allen, M.P. & Tildesley, D.J. (1987) Computer Simulation of Liquids. Oxford University Press, Oxford, UK, 385 pp.Google Scholar
Benazzouz, B.K. & Zaoui, A. (2012) A nanoscale simulation study of the elastic behavior in kaolinite clay under pressure. Materials Chemistry and Physics, 132, 880–888.10.1016/j.matchemphys.2011.12.028CrossRefGoogle Scholar
Bish, D.L. (1993) Rietveld refinement of the kaolinite structure at 1.5 K. Clays and Clay Minerals, 41, 738–744.10.1346/CCMN.1993.0410613CrossRefGoogle Scholar
Chen, B., Evans, J.R., Greenwell, H.C., Boulet, P., Coveney, P.V., Bowden, A.A. & Whiting, A. (2008) A critical appraisal of polymer–clay nanocomposites. Chemical Society Reviews, 37, 568–594.10.1039/B702653FCrossRefGoogle ScholarPubMed
Cygan, R.T., Liang, J.J. & Kalinichev, A.G. (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B, 108, 1255–1266.10.1021/jp0363287CrossRefGoogle Scholar
Emmanuel, E., Lau, C.C., Anggraini, V. & Pasbakhsh, P. (2019) Stabilization of a soft marine clay using halloysite nanotubes: a multi-scale approach. Applied Clay Science, 173, 65–78.CrossRefGoogle Scholar
Hantal, G., Brochard, L., Laubie, H., Ebrahimi, D., Pellenq, R.J.M., Ulm, F.J. & Coasne, B. (2014) Atomic-scale modelling of elastic and failure properties of clays. Molecular Physics, 112, 1294–1305.10.1080/00268976.2014.897393CrossRefGoogle Scholar
Hoover, W.G. (1985) Canonical dynamics: equilibrium phase-space distributions. Physical Review A, 31, 1695–1697.10.1103/PhysRevA.31.1695CrossRefGoogle ScholarPubMed
Humphrey, W., Dalke, A. & Schulten, K. (1996) VMD – visual molecular dynamics. Journal of Molecular Graphics, 14, 33–38.10.1016/0263-7855(96)00018-5CrossRefGoogle ScholarPubMed
Jia, X.T., Hao, Y.Z., Li, P.C., Zhang, X. & Lu, D.T. (2021) Nanoscale deformation and crack processes of kaolinite under water impact using molecular dynamics simulations. Applied Clay Science, 206, 106071.10.1016/j.clay.2021.106071CrossRefGoogle Scholar
Katahara, K.W. (1996) Clay mineral elastic properties. SEG Technical Program Expanded Abstracts, 1996, 1691–1694.Google Scholar
Khan, F.S., Azam, S., Rahunandan, M.E. & Clark, R. (2014) Compressive strength of compacted clay–sand mixes. Advances in Materials Science and Engineering, 2014, 921815.CrossRefGoogle Scholar
Li, X., Li, H. & Yang, G. (2015) Promoting the adsorption of metal ions on kaolinite by defect sites: a molecular dynamics study. Scientific Reports, 5, 14377.10.1038/srep14377CrossRefGoogle Scholar
Mayoral, J.M., Castanon, E., Alcantara, L. & Tepalcapa, S. (2016) Seismic response characterization of high plasticity clays. Soil Dynamics and Earthquake Engineering, 84, 174–189.10.1016/j.soildyn.2016.02.012CrossRefGoogle Scholar
Murray, H.H. (2000) Traditional and new applications for kaolin, smectite, and palygorskite: a general overview. Applied Clay Science, 17, 207–221.10.1016/S0169-1317(00)00016-8CrossRefGoogle Scholar
Plimpton, S. (1995) Fast parallel algorithms for short-range molecular-dynamics. Journal of Computational Physics, 117, 1–19.10.1006/jcph.1995.1039CrossRefGoogle Scholar
Pluart, L., Duchet, J. & Sautereau, H. (2005) Epoxy/montmorillonite nanocomposites: influence of organophilic treatment on reactivity, morphology and fracture properties. Polymer, 46, 12267–12278.10.1016/j.polymer.2005.10.089CrossRefGoogle Scholar
Prasad, M., Kopycinska, M., Rabe, U. & Arnold, W. (2002) Measurement of Young's modulus of clay minerals using atomic force acoustic microscopy. Geophysical Research Letters, 29, 1172.10.1029/2001GL014054CrossRefGoogle Scholar
Sahputra, I.H. & Echtermeyer, A.T. (2013) Effects of temperature and strain rate on the deformation of amorphous polyethylene: a comparison between molecular dynamics simulations and experimental results. Modelling and Simulation in Materials Science and Engineering, 21, 065016.10.1088/0965-0393/21/6/065016CrossRefGoogle Scholar
Sato, H., Ono, K., Johnston, C.T. & Yamagishi, A. (2005) First-principles studies on the elastic constants of a 1:1 layered kaolinite mineral. American Mineralogist, 90, 1824–1826.10.2138/am.2005.1832CrossRefGoogle Scholar
Szymanska, J., Wisniewski, P., Wawulska-Marek, P. & Mizera, J. (2018) Determination of loamy resources impact on granulation of ceramic proppants and their properties. Applied Clay Science, 166, 327–338.10.1016/j.clay.2018.09.032CrossRefGoogle Scholar
Teich-McGoldrick, S.L., Greathouse, J.A. & Cygan, R.T. (2012) Molecular dynamics simulations of structural and mechanical properties of muscovite: pressure and temperature effects. Journal of Physical Chemistry C, 116, 22–45.10.1021/jp303143sCrossRefGoogle Scholar
Vanorio, T., Prasad, M. & Nur, A. (2003) Elastic properties of dry clay mineral aggregates, suspensions and sandstones. Geophysical Journal International, 155, 319–326.10.1046/j.1365-246X.2003.02046.xCrossRefGoogle Scholar
Wang, H. & Cates, M.E. (2001) Effective elastic properties of solid clays. Geophysics, 66, 428–440.10.1190/1.1444934CrossRefGoogle Scholar
Wenk, H.R., Lonardelli, I. & Ren, Y. (2007) Preferred orientation and elastic anisotropy of illite-rich shale. Geophysics, 72, 69–75.10.1190/1.2432263CrossRefGoogle Scholar
Wenk, H.R., Voltolini, M., Mazurek, M., Van Loon, L.R. & Vinsot, A. (2008) Preferred orientations and anisotropy in shales: Callovo-Oxfordian shale (France) and Opalinus Clay (Switzerland). Clays and Clay Minerals, 56, 285–306.CrossRefGoogle Scholar
Yang, H., Han, Z.F. & He, M.C. (2019a) Defect and temperature effects on mechanical properties of kaolinite: a molecular dynamics study. Clay Minerals, 54, 154–159.10.1180/clm.2019.22CrossRefGoogle Scholar
Yang, H., He, M.C., Lu, C.S. & Gong, W.L. (2019b) Deformation and failure processes of kaolinite under tension: insights from molecular dynamics simulations. Science China Physics, Mechanics & Astronomy, 62, 64612.10.1007/s11433-018-9316-3CrossRefGoogle Scholar
Zhang, L.L., Zheng, Y.Y., Wei, P.C., Diao, Q.F. & Yin, Z.Y. (2020) Nanoscale mechanical behavior of kaolinite under uniaxial strain conditions. Applied Clay Science, 201, 105961.10.1016/j.clay.2020.105961CrossRefGoogle Scholar