Imperial College London
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ProfessorCatherineO'Sullivan

Faculty of Engineering, Department of Civil and Environmental Engineering

Professor of Particulate Soil Mechanics
 
 
 
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Contact

 

+44 (0)20 7594 6117cath.osullivan Website

 
 
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Location

 

501Skempton BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Bandera:2021:10.1016/j.compgeo.2021.104333,
author = {Bandera, S and Angioletti-Uberti, S and Tangney, P and O'Sullivan, C},
doi = {10.1016/j.compgeo.2021.104333},
journal = {Computers and Geotechnics},
pages = {1--18},
title = {Coarse-grained molecular dynamics simulations of clay compression},
url = {http://dx.doi.org/10.1016/j.compgeo.2021.104333},
volume = {138},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Bandera,S
AU  - Angioletti-Uberti,S
AU  - Tangney,P
AU  - O'Sullivan,C
DO  - 10.1016/j.compgeo.2021.104333
EP  - 18
PY  - 2021///
SN  - 0266-352X
SP  - 1
TI  - Coarse-grained molecular dynamics simulations of clay compression
T2  - Computers and Geotechnics
UR  - http://dx.doi.org/10.1016/j.compgeo.2021.104333
UR  - https://www.sciencedirect.com/science/article/pii/S0266352X21003311
UR  - http://hdl.handle.net/10044/1/90692
VL  - 138
ER  -
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