Hostname: page-component-78c5997874-fbnjt Total loading time: 0 Render date: 2024-11-18T12:20:09.009Z Has data issue: false hasContentIssue false
  • English
  • Français

Effect of Polydispersity of Clay Platelets on the Aggregation and Mechanical Properties of Clay at the Mesoscale

Published online by Cambridge University Press:  01 January 2024

Davoud Ebrahimi ,
Andrew J. Whittle  and
Roland J.-M. Pellenq
Davoud Ebrahimi
Affiliation:
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
Andrew J. Whittle
Affiliation:
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
Roland J.-M. Pellenq*
Affiliation:
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA Centre Interdisciplinaire de Nanosciences de Marseille, Aix-Marseille Université, CNRS, Campus de Luminy, 13288, Marseille Cedex 09, France 2, UMI 3466, CNRS-MIT, Cambridge, Massachusetts 02139, USA
*
*E-mail address of corresponding author: pellenq@mit.edu
Rights & Permissions [Opens in a new window]

Abstract

Core share and HTML view are not available for this content. However, as you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

The results from mesoscale simulations of the formation and evolution of microstructure for assemblies of Na-smectite particles based on assumed size distributions of individual clay platelets are presented here. The analyses predicted particle arrangements and aggregation (i.e. platelets linked in face—face configurations) and are used to link geometric properties of the microstructure and mechanical properties of the particle assemblies. Interactions between individual ellipsoidal clay platelets are represented using the Gay-Berne potential based on atomistic simulations of the free energy between two Na-smectite clay-platelets in liquid water, following a novel coarse-graining method developed previously. The current study describes the geometric (aggregate thickness, orientation, and porosity) and elastic properties in the ‘jammed states’ from the mesoscale simulations for selected ranges of clay particle sizes and confining pressures. The thickness of clay aggregates for monodisperse assemblies increases (with average stack thickness consisting of n = 3–8 platelets) with the diameter of the individualclay platelets and with the level of confining pressure. Aggregates break down at high confining pressures (50–300 atm) due to slippage between the platelets. Polydisperse simulations generate smaller aggregates (n = 2) and show much smaller effects of confining pressure. All assemblies show increased order with confining pressure, implying more anisotropic microstructure. The mesoscale simulations are also in good agreement with macroscopic compression behavior measured in conventional 1-D laboratory compression tests. The mesoscale assemblies exhibit cubic symmetry in elastic properties. The results for larger platelets (D = 1000 Å) are in good agreement with nano-indentation measurements on natural clays and shale samples.

Keywords

Clay AggregationMesoscale SimulationMicrostructurePolydispersityPotential of Mean Force
Type
Article
Information
Clays and Clay Minerals , Volume 64 , Issue 4 , August 2016 , pp. 425 - 437
Copyright
Copyright © The Clay Minerals Society 2016

Footnotes

This paper is published as part of a special issue on the subject of ‘Computational Molecular Modeling’. Some of the papers were presented during the 2015 Clay Minerals Society-Euroclay Conference held in Edinburgh, UK.

References

Adams, J.M., 1993 Particle size and shape effects in materials science: examples from polymer and paper systems Clay Minerals 28 509–530.CrossRefGoogle Scholar
Aghaei, A. Qomi, M.A. Kazemi, M.T. and Khoei, A.R., 2009 Stability and size-dependency of Cauchy-Born hypothesis in three-dimensional applications International Journal of Solids and Structures 46 1925–1936.CrossRefGoogle Scholar
Bobko, C. and Ulm, F.-J., 2008 The nano-mechanical morphology of shale Mechanics of Materials 40 318–337.CrossRefGoogle Scholar
Boek, E.S. Coveney, P.V. and Skipper, N.T., 1995 Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-smectites: Understanding the role of potassium as a clay swelling inhibitor Journal of the American Chemical Society 117 12608–12617.CrossRefGoogle Scholar
Börgesson, L. Karnland, O. and Hökmark, H., 1988 Rheological properties of sodium smectite clay Sweden SKB.Google Scholar
Boulet, P. Greenwell, H.C. Stackhouse, S. and Coveney, P.V., 2006 Recent advances in understanding the structure and reactivity of clays using electronic structure calculations Journal of Molecular Structure: THEOCHEM 762 33–48.CrossRefGoogle Scholar
Brown, W.M. Petersen, M.K. Plimpton, S.J. and Grest, G.S., 2009 Liquid crystal nanodroplets in solution The Journal of Chemical Physics 130 044901.CrossRefGoogle ScholarPubMed
Carrier, B. Vandamme, M. Pellenq, RJ-M and Van Damme, H., 2014 Elastic properties of swelling clay particles at finite temperature upon hydration The Journal of Physical Chemistry C 118 8933–8943.CrossRefGoogle Scholar
Casey, B.B.A., 2014 The consolidation and strength behavior of mechanically compressed fine-grained sediments PhD thesis Massachusetts, USA Massachusetts Institute of Technology.Google Scholar
Chen, C.-T. Ball, V. de Almeida Gracio, J.J. Singh, M.K. Toniazzo, V. Ruch, D. and Buehler, M.J., 2013 Self-assembly of tetramers of 5, 6-dihydroxyindole explains the primary physical properties of eumelanin: Experiment, simulation, and design ACS Nano 7 1524–1532.CrossRefGoogle ScholarPubMed
Coelho, D. Thovert, J.-F. and Adler, P.M., 1997 Geometrical and transport properties of random packings of spheres and aspherical particles Physical Review E 55 1959–1978.CrossRefGoogle Scholar
Delafargue, A. and Ulm, F.-J., 2004 Explicit approximations of the indentation modulus of elastically orthotropic solids for conical indenters International Journal of Solids and Structures 41 7351–7360.CrossRefGoogle Scholar
Derjaguin, B.V. Landau, L. others, 1941 Theory of the stability of strongly charged lyophobic sols and of the adhesion of strongly charged particles in solutions of electrolytes Acta Physico-Chimica URSS 14 633–662.Google Scholar
Dijkstra, M. Hansen, J.P. and Madden, P.A., 1995 Gelation of a clay colloid suspension Physical Review Letters 75 2236.CrossRefGoogle Scholar
Ebrahimi, D. Pellenq, RJ-M and Whittle, A.J., 2012 Nanoscale elastic properties of montmorillonite upon water adsorption Langmuir 28 16855–16863.CrossRefGoogle ScholarPubMed
Ebrahimi, D. Whittle, A.J. and Pellenq, sRJ-M, 2014 Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets The Journal of Chemical Physics 140 154309.CrossRefGoogle Scholar
Ferrage, E. Hubert, F. Tertre, E. Delville, A. Michot, L.J. and Levitz, P., 2015 Modeling the arrangement of particles in natural swelling-clay porous media using three-dimensional packing of elliptic disks Physical Review E 91 062210.CrossRefGoogle ScholarPubMed
Gabriel, A.T. Meyer, T. and Germano, G., 2008 Molecular graphics of convex body fluids Journal of Chemical Theory and Computation 4 468–476.CrossRefGoogle ScholarPubMed
Gay, J.G. and Berne, B.J., 1981 Modification of the overlap potential to mimic a linear site-site potential The Journal of Chemical Physics 74 3316–3319.CrossRefGoogle Scholar
Heinz, H. Koerner, H. Anderson, K.L. Vaia, R.A. and Farmer, B.L., 2005 Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite Chemistry of Materials 17 5658–5669.CrossRefGoogle Scholar
Hensen, E.J.M. Tambach, T.J. Bliek, A. and Smit, B., 2001 Adsorption isotherms of water in Li-, Na-, and Kmontmorillonite by molecular simulation The Journal of Chemical Physics 115 3322–3329.CrossRefGoogle Scholar
Hetzel, F. Tessier, D. Jaunet, A.-M. and Doner, H., 1994 The microstructure of three Na+ smecites: The importance of particle geometry on dehydration and rehydration Clays and Clay Minerals 42 242–248.CrossRefGoogle Scholar
Hoover, W.G., 1985 Canonical dynamics: equilibrium phase-space distributions Physical Review A 31 1695.CrossRefGoogle ScholarPubMed
Israelachvili, J.N. and Pashley, R.M., 1983 Molecular layering of water at surfaces and origin of repulsive hydration forces Nature 306 249–250.CrossRefGoogle Scholar
Jardat, M. Dufrêche, J.-F. Marry, V. Rotenberg, B. and Turq, P., 2009 Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays Physical Chemistry Chemical Physics 11 2023–2033.CrossRefGoogle ScholarPubMed
Kutter, S. Hansen, J.-P. Sprik, M. and Boek, E., 2000 Structure and phase behavior of a model clay dispersion: A molecular-dynamics investigation The Journal of Chemical Physics 112 311–322.CrossRefGoogle Scholar
Li, H. Kang, T. Zhang, B. Zhang, J. and Ren, J., 2016 Influence of interlayer cations on structural properties of montmorillonites: A dispersion-corrected density functional theory study Computational Materials Science 117 33–39.CrossRefGoogle Scholar
Likos, W.J. and Lu, N., 2006 Pore-scale analysis of bulk volume change from crystalline interlayer swelling in Na+-and Ca2+-smectite Clays and Clay Minerals 54 515–528.CrossRefGoogle Scholar
Marcial, D. Delage, P. and Cui, Y.J., 2002 On the high stress compression of bentonites Canadian Geotechnical Journal 39 812–820.CrossRefGoogle Scholar
Mazo, M.A. Manevitch, L.I. Gusarova, E.B. Shamaev, M.Y. Berlin, A.A. Balabaev, N.K. and Rutledge, G.C., 2008 Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. 1. Isolated clay nanoplate The Journal of Physical Chemistry B 112 2964–2969.CrossRefGoogle ScholarPubMed
Mazo, M.A. Manevitch, L.I. Gusarova, E.B. Berlin, A.A. Balabaev, N.K. and Rutledge, G.C., 2008 Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. II. Hydrated montmorillonite crystal The Journal of Physical Chemistry C 112 17056–17062.CrossRefGoogle Scholar
Mesri, G. and Olson, R.E., 1971 Consolidation characteristics of montmorillonite Géotechnique 21 341–352.CrossRefGoogle Scholar
Murray, H.H., 1991 Overview — clay mineral applications Applied Clay Science 5 379–395.CrossRefGoogle Scholar
Mystkowski, K. Środoń, J. and Elsass, F., 2000 Mean thickness and thickness distribution of smectite crystallites Clay Minerals 35 545–557.CrossRefGoogle Scholar
Nosé, S., 1984 A unified formulation of the constant temperature molecular dynamics methods The Journal of Chemical Physics 81 511–519.CrossRefGoogle Scholar
Onsager, L., 1949 The effects of shape on the interaction of colloidal particles Annals of the New York Academy of Sciences 51 627–659.CrossRefGoogle Scholar
Parrinello, M. and Rahman, A., 1981 Polymorphic transitions in single crystals: A new molecular dynamics method Journal of Applied physics 52 7182–7190.CrossRefGoogle Scholar
Pashley, R.M. and Israelachvili, J.N., 1984 Molecular layering of water in thin films between mica surfaces and its relation to hydration forces Journal of Colloid and Interface Science 101 511–523.CrossRefGoogle Scholar
Perdigon-Aller, A.C. Aston, M. and Clarke, S.M., 2005 Preferred orientation in filtercakes of kaolinite Journal of Colloid and Interface Science 290 155–165.CrossRefGoogle ScholarPubMed
Plimpton, S., 1995 Fast parallel algorithms for short-range molecular dynamics Journal of Computational Physics 117 1–19.CrossRefGoogle Scholar
Pons, C.H., Tessier, D., Rhaiem, H.B., Tchoubar, D., Van Olphen, H., and Veniale, F., 1981)editors (A comparison between X-ray studies and electron microscopy observations of smectite fabric. Pp. 177–185 in: Proceedings of the International Clay Conference. Elsevier, Amsterdam.Google Scholar
Rhaiem, B. et al. ,Pons, C.H. 1985 et al. , Factors affecting the microstructure of smectites-role of cation and history of applied stresses Proceedings of the International Clay Conference Amsterdam Elsevier 292–297.Google Scholar
Sjoblom, K.J., 2015 Coarse-grained molecular dynamics approach to simulating clay behavior Journal of Geotechnical and Geoenvironmental Engineering 06015013.CrossRefGoogle Scholar
Suter, J.L. Coveney, P.V. Greenwell, H.C. and Thyveetil, M.-A., 2007 Large-scale molecular dynamics study of montmorillonite clay: emergence of undulatory fluctuations and determination of material properties The Journal of Physical Chemistry C 111 8248–8259.CrossRefGoogle Scholar
Suter, J.L. Groen, D. and Coveney, P.V., 2015 Clay-polymer nanocomposites: Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties Advanced Materials 27 957–957.CrossRefGoogle ScholarPubMed
Tessier, D. Pedro, G. et al. ,Pons, C.H. et al. 1981, Electron microscopy study of Na smectite fabricùrole of layer charge, salt concentration and suction parameters Proceedings of the International Clay Conference Amsterdam Elsevier 6–12.Google Scholar
Thyveetil, M.-A. Coveney, P.V. Suter, J.L. and Greenwell, H.C., 2007 Emergence of undulations and determination of materials properties in large-scale molecular dynamics simulation of layered double hydroxides Chemistry of Materials 19 5510–5523.CrossRefGoogle Scholar
Verwey, E.J.W. and Overbeek, J.T.G., 1999 Theory of the Stability of Lyophobic Colloids Mineola, New York Dover Publishing Co..Google Scholar
Whitley, H.D. and Smith, D.E., 2004 Free energy, energy, and entropy of swelling in Cs-, Na-, and Sr-montmorillonite clays The Journal of Chemical Physics 120 5387–5395.CrossRefGoogle Scholar
Whittle, A.J. Ebrahimi, D. Pellenq, RJ-M, Triantafyllidis, T., 2016 Mesoscale modeling and properties of clay aggregates Holistic Simulation of Geotechnical Installation Processes Berlin Springer 241–253.CrossRefGoogle Scholar
Young, D.A. and Smith, D.E., 2000 Simulations of clay mineral swelling and hydration: Dependence upon interlayer ion size and charge The Journal of Physical Chemistry B 104 9163–9170.CrossRefGoogle Scholar
Zartman, G.D. Liu, H. Akdim, B. Pachter, R. and Heinz, H., 2010 Nanoscale tensile, shear, and failure properties of layered silicates as a function of cation density and stress The Journal of Physical Chemistry C 114 1763–1772.CrossRefGoogle Scholar