Molecular simulation framework for soil-water interaction

Molecular simulation stems from statistical thermodynamics and fully captures the intermolecular forces, thus can provide unique tool probing nanoscale phenomena in soil. These nanoscale phenomena have been continuously plaguing the physical understanding of various soil behaviors and resulted in many unresolved problems in classical soil mechanics, e.g., crystalline swelling of clay minerals, surface hydration of soil water, and super-cooling at extreme low temperature. Herein, molecular simulation techniques are halted to fill historical knowledge gaps in classical soil mechanics, to provide a novel angle to characterize soil behaviors and to promote the theoretical understanding of soil-water interaction. A molecular simulation framework is proposed to simulate a wide array of soil behaviors, e.g., phase equilibrium among gas, liquid, and solid, phase transition of soil water, effective stress evolution, and matric suction determination.