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Coarse-grained molecular dynamics simulations of clay compression

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Title: Coarse-grained molecular dynamics simulations of clay compression
Authors: Bandera, S
Angioletti-Uberti, S
Tangney, P
O'Sullivan, C
Item Type: Journal Article
Abstract: This paper outlines a framework for using molecular dynamics to simulate the compression of kaolinite saturated at alkaline pH (=8) in a low (1 mM) concentration solution. The particles are modelled as flat (3D) ellipsoids and their interactions are described by a modified form of the Gay-Berne potential, calibrated against DLVO theory. The LAMMPS software was used to generate monodisperse and slightly polydisperse samples, and to simulate isotropic compression to 100 kPa. The influences of sample size and strain rate on the void ratio and the arrangement of particles within the samples were investigated via parametric studies. It is useful to consider the extent to which the system temperature (a measure of the average kinetic energy) is controlled when assessing whether the applied strain rate is appropriate. It is found that the number of particles that can be considered a representative element volume is orders of magnitude larger than the number simulated in earlier studies and that larger number of particles are required in polydisperse samples than in the monodisperse case. A comparison between the results obtained and those of published experimental studies show that the methodology proposed can deliver sensible results for the material considered.
Issue Date: Oct-2021
Date of Acceptance: 27-Jun-2021
URI: http://hdl.handle.net/10044/1/90692
DOI: 10.1016/j.compgeo.2021.104333
ISSN: 0266-352X
Publisher: Elsevier
Start Page: 1
End Page: 18
Journal / Book Title: Computers and Geotechnics
Volume: 138
Copyright Statement: © 2021 Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor/Funder: The Leverhulme Trust
Funder's Grant Number: RPG-2017-055
Keywords: Geological & Geomatics Engineering
0905 Civil Engineering
0914 Resources Engineering and Extractive Metallurgy
0915 Interdisciplinary Engineering
Publication Status: Published
Embargo Date: 2022-07-13
Online Publication Date: 2021-07-14
Appears in Collections:Materials
Civil and Environmental Engineering



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