An evaluation of contact models for particle-scale simulation of clay

Abstract

Geotechnical engineers are well aware that the particle surface chemistry and the pore fluid composition can significantly influence the mechanical behaviour of clay. Reference is often made to the Derjaguin-Landau-Vervey-Overbeek (DLVO) theory, which enables the electrochemical interactions between charged particles to be estimated. Hitherto, the absence of an effective framework for particle-scale simulation of clay has inhibited a direct link between these electrochemical interactions and clay behaviour (e.g. load:deformation response) or fabric (i.e. the development of a disperse or flocculated fabric). Ebrahimi [1] demonstrated the viability of using molecular dynamics simulations where the clay grains are simulated as ellipsoidal particles whose interactions are described by an analytical expression called the Gay-Berne (GB) potential. While promising when compared to other approaches documented in the literature, Ebrahimi's work considered only a single clay mineralogy and did not explicitly account for the pore fluid composition. This paper considers the use of the Gay-Berne potential in particle-scale modelling of clay from a more general perspective. Calibration of the GB model parameters to predict kaolinite particle interactions reveals a lack of generality in Ebrahimi's approach. The Gay-Berne potential cannot simulate situations in which attractive and repulsive interactions co-exist, which lead to the classical “cardhouse” fabric, as is the case of kaolinite particles interacting via an acidic pore fluid.