The goal of this research is focusing on the development of intermolecular force fields useful for studying the adsorption of molecules in porous oxides. In particular, we are interested in thiols, sulfides and disulfides as adsorbates and Al2O3, TiO2, SnO2, WO3 and SiO2 as substrates.

Configurational-bias Monte Carlo simulations in the grand canonical ensemble, combined with histogram-reweighting methods are used to determine the vapor-liquid coexistence curves, critical properties(temperature, density and pressure), normal boiling point and vapor pressure.

The models we will develop have three levels of complexity, from the united-atom, to all atom, and finally an all atom force field that incorporates polarizability. The incorporation of polarizability into the force field greatly increases the computational time required. We will apply these force fields to study the adsorption behavior of chemical warfare agents in MCM-41, a meseoporous material made of silica.