Molecular dynamics modeling of a partially saturated clay-water system at finite temperature

The mechanical and hydraulic properties of unsaturated clay under nonisothermal conditions have practical implications in geotechnical engineering applications such as geothermal energy harvest, landfill cover design, and nuclear waste disposal facilities. The water menisci among clay particles impact the mechanical and hydraulic properties of unsaturated clay. Molecular dynamics (MD) modeling has been proven to be an effective method in investigating clay structures and their hydromechanical behavior at the atomic scale. In this study, we examine the impact of temperature increase on the capillary force and capillary pressure of the partially saturated clay-water system through high-performance computing. The water meniscus formed between two parallel clay particles is studied via a full-scale MD modeling at different elevated temperatures. The numerical results have shown that the temperature increase impacts the capillary force, capillary pressure, and contact angle at the atomic scale. The capillary force on the clay particle obtained from MD simulations is also compared with the results from the macroscopic theory. The full-scale MD simulation of the partially saturated clay-water system can not only provide a fundamental understanding of the impact of temperature on the interface physics of such system at the atomic scale, but also has practical implication in formulating physics-based multiscale models for unsaturated soils by providing interface physical properties of such materials directly through high-performance computing.