Composite ellipsoids to model charge anisotropy in particle-scale simulations of kaolinite

Abstract

This paper outlines a new approach to use coarse-grained molecular dynamics (CGMD) and the Gay–Berne (GB) potential to simulate the compression of kaolinite saturated with water at an acidic pH ( = 4) in a low (1 mM) ion concentration solution. To overcome the limitations of the standard GB potential and capture the charge heterogeneity on the surface of kaolinite particles under acidic pH conditions, each clay platelet is modelled using a two-ellipsoid composite particle. The molecular dynamics software Large-scale Atomic/Molecular Massively Parallel Software was employed to generate virtual monodisperse samples containing 1000 composite particles and to simulate isotropic compression at 100 kPa. The observed macro-scale response in void ratio–effective stress space lay above the response obtained in a simulation that used an equivalent CGMD model developed to simulate alkaline (pH = 8) pore water conditions. This is in qualitative agreement with available experimental data for one-dimensional compression. A post-compression qualitative observation of two virtual samples revealed a book-house-type fabric in the sample with acidic pore fluid, whereas a turbostatic-type fabric was observed when an alkaline pore fluid was simulated. These observations are also in qualitative agreement with scanning electron microscopy data reported in the literature.