Journal of Physical Chemistry, Vol.99, No.7, 2033-2037, 1995
Monte-Carlo Simulations of Surface Hydration - An Application to Clay Wetting
The adsorption of vapor at the surface of clay particles is simulated by a molecular model of the clay-water interface. Grand canonical ensemble Monte Carlo simulations are used to relate the water adsorption isotherms and the structure of the wetting film to the chemical composition of the surface sites of the mineral.
Keywords:MOLECULAR-DYNAMICS SIMULATIONS;WATER INTERFACE;COMPUTER-SIMULATION;SOLID INTERFACE;LIQUID WATER;ZEOLITE-RHO;FORCES;MODEL