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Defect and temperature effects on the mechanical properties of kaolinite: a molecular dynamics study

Published online by Cambridge University Press:  24 May 2019

H. Yang ,
Z.F. Han ,
J. Hu  and
M.C. He
H. Yang
Affiliation:
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China
Z.F. Han
Affiliation:
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China
J. Hu
Affiliation:
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China
M.C. He*
Affiliation:
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China
*
*E-mail: [email protected]
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Abstract

Molecular dynamics simulations of different defective kaolinites under tension were performed to reveal the effects of defect location, type, density and temperature on their mechanical properties. Four types of defective kaolinite with Si vacancies were constructed. Based on the atomic-scale deformation and failure processes of defective kaolinite and its stress–strain curves, the Young's moduli and tensile strengths in three crystal directions were obtained and compared with the existing theoretical values from the literature. The defect location at each layer does not affect the mechanical properties of kaolinite and the cracks initiated at the defective sites. The atom density of each model was calculated in order to investigate the defect-type effect on the mechanical properties of kaolinite. The simulation results also showed that kaolinite exhibits brittle failure behaviour and the mechanical properties degrade significantly with increasing defect density and temperature. The influence of temperature on the mechanical properties of defective kaolinite is discussed in detail.

Keywords

defectkaolinitemechanical propertiesmolecular dynamicstemperature effect
Type
Article
Information
Clay Minerals , Volume 54 , Issue 2 , June 2019 , pp. 153 - 159
Copyright
Copyright © Mineralogical Society of Great Britain and Ireland 2019 

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Footnotes

Associate Editor: Lawrence Warr

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.Google Scholar
Bayahia, H., Kozhevnikova, E. & Kozhevnikov, I. (2013) High catalytic activity of silicalite in gas-phase ketonisation of propionic acid. Chemical Communications, 49, 3842–3844.Google Scholar
Benazzouz, B.K. & Zaoui, A. (2012) A nanoscale simulation study of the elastic behaviour in kaolinite clay under pressure. Materials Chemistry and Physics, 132, 880–888.Google Scholar
Bobon, M., Christy, A.A., Kluvanec, D. & Illasova, L.U. (2011) State of water molecules and silanol groups in opal minerals: a near infrared spectroscopic study of opals from Slovakia. Physics and Chemistry of Minerals, 38, 809–818.Google 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.Google Scholar
Cygan, R.T., Greathouse, J.A., Heinz, H. & Kalinichev, A.G. (2009) Molecular models and simulations of layered materials. Journal of Materials Chemistry, 19, 2470–2481.Google Scholar
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.Google Scholar
Cygan, R.T., Romanov, V.N. & Myshakin, E.M. (2012) Molecular simulation of carbon dioxide capture by montmorillonite using an accurate and flexible force field. Journal of Physical Chemistry C, 116, 13079–13091.Google Scholar
Fickel, D.W., Shough, A.M., Doren, D.J. & Lobo, R.F. (2010) High-temperature dehydrogenation of defective silicalites. Microporous and Mesoporous Materials, 129, 156–163.Google Scholar
Ham, M., Kim, J.C. & Chang, J.H. (2013) Thermal property, morphology, optical transparency, and gas permeability of PVA/SPT nanocomposite films and equi-biaxial stretching films. Polymer Korea, 37, 579–586.Google 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.Google Scholar
He, M.C., Fang, Z.J. & Zhang, P. (2009) Theoretical studies on defects of kaolinite in clays. Chinese Physics Letters, 5, 262–265.Google Scholar
Heinz, H., Vaia, R.A. & Farmer, B.L. (2006) Interaction energy and surface reconstruction between sheets of layered silicates. Journal of Chemical Physics, 124, 224713.Google Scholar
Kakegawa, N. & Ogawa, M. (2002) The intercalation of beta-carotene into the organophilic interlayer space of dialkyldimethylammonium-montmorillonites. Applied Clay Science, 22, 137–144.Google Scholar
Khraisheh, M.A.M., Al-Ghouti, M.A., Allen, S.J. & Ahmad, M.N. (2005) Effect of OH and silanol groups in the removal of dyes from aqueous solution using diatomite. Water Research, 39, 922–932.Google Scholar
Larentzos, J.P., Greathouse, J.A. & Cygan, R.T. (2007) An ab initio and classical molecular dynamics investigation of the structural and vibrational properties of talc and pyrophyllite. Journal of Physical Chemistry C, 111, 12752–12759.Google 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.Google Scholar
Libowitzky, E. & Beran, A. (1995). OH defects in forsterite. Physics and Chemistry of Minerals, 22, 387–392.Google Scholar
Lyulin, A.V., Li, J., Mulder, T., Vorselaars, B. & Michel, M.A.J. (2006) Atomistic simulation of bulk mechanics and local dynamics of amorphous polymers. Macromolecular Symposia, 237, 108–118.Google Scholar
Mahajan, D.K. & Basu, S. (2010) On the simulation of uniaxial, compressive behaviour of amorphous, glassy polymers with molecular dynamics. International Journal of Applied Mechanics, 2, 515–541.Google Scholar
Mondol, N.H., Bjorlykke, K., Jahren, J. & Hoeg, K. (2007) Experimental mechanical compaction of clay mineral aggregates – changes in physical properties of mudstones during burial. Marine and Petroleum Geology, 24, 289–311.Google Scholar
Murray, H.H. (2000) Traditional and new applications for kaolin, smectite, and palygorskite: a general overview. Applied Clay Science, 17, 207–221.Google Scholar
Nisar, J., Århammar, C., Jämstorp, E. & Ahuja, R. (2011) Optical gap and native point defects in kaolinite studied by the GGA-PBE, HSE functional, and GW approaches. Physical Review B, 84, 2250–2262.Google Scholar
Plimpton, S. (1995) Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics, 117, 1–19.Google Scholar
Podsiadlo, P., Kaushik, A.K., Arruda, E.M., Waas, A.M., Shim, B.S., Xu, J. & Ramamoorthy, A. (2007) Ultrastrong and stiff layered polymer nanocomposites. Science, 318, 80–83.Google Scholar
Rottler, J. & Robbins, M.O. (2003) Shear yielding of amorphous glassy solids: effect of temperature and strain rate. Physical Review E, 68, 011507.Google Scholar
Rutkai, G., Mako, E. & Kristof, T. (2009) Simulation and experimental study of intercalation of urea in kaolinite. Journal of Colloid and Interface Science, 334, 65–69.Google 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.Google 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.Google 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.Google Scholar
Teich-McGoldrick, S.L., Greathouse, J.A., Jovécolón, C.F. & Cygan, R.T. (2015) Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: comparison of temperature, interlayer cation, and charge location effects. Journal of Physical Chemistry C, 119, 20880–20891.Google Scholar
van Duin, A.C.T., Dasgupta, S., Lorant, F. & Goddard, W.A. (2001) ReaxFF: a reactive force field for hydrocarbons. Journal of Physical Chemistry A, 105, 9396–9409.Google Scholar
Wersin, P., Johnson, L.H. & McKinley, I.G. (2007) Performance of the bentonite barrier at temperatures beyond 100 degrees C: a critical review. Physics and Chemistry of the Earth, 32, 780–788.Google Scholar
Yamagishi, K., Namba, S. & Yashima, T. (1991) Defect sites in highly siliceous HZSM-5 zeolites: a study performed by alumination and IR spectroscopy. Journal of Physical Chemistry, 95, 872–877.Google Scholar
Zhang, S., Liu, Q., Cheng, H., Li, X., Zeng, F. & Frost, R.L. (2014) Intercalation of dodecylamine into kaolinite and its layering structure investigated by molecular dynamics simulation. Journal of Colloid & Interface Science, 430, 345–350.Google Scholar
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