A New Bottom-Up Strategy for Multiscale Studying of Clay Under High Stress

TLDR: In this article, a bottom-up strategy for multiscale studying of clay is presented, where the structure of interlayer species in hydrated clay minerals were systematically studied by molecular dynamics simulation (MD) at microscale and larger hydrated Clay mineral systems were simulated by dissipative particle dynamics (DPD) at mesoscale.

Abstract: Greater demands are being placed on studying the mechanical properties of clay under high stress (>1 MPa) by growing construction of deep underground engineering (>500 m). Moreover, as a kind of porous media, the clay particle properties span a wider range. Consequently, in this work, we present a new bottom-up strategy for multiscale studying of clay. At microscale, the structure of interlayer species in hydrated clay minerals were systematically studied by molecular dynamics simulation (MD). Further by mapping the interaction parameters from MD results, larger hydrated clay mineral systems were simulated by dissipative particle dynamics (DPD) at mesoscale. The morphology and the structure of system at microscale and mesoscale were finally used as evidences to reveal the basic mechanisms of mechanical response for clay under high stress by theoretical analysis at the macroscale. As a message-passing approach, the force filed (FF) parameters of this bottom-up multiscale method are rationalistic and have definite physical meaning. The strategy suggested here provides a new though for the multiscale study of geotechnical materials.