Dual control cell reaction ensemble molecular dynamics: A method for simulations of reactions and adsorption in porous materials

A molecular simulation method to study fluid mixtures that were simultaneously chemically reacting and adsorbing in a porous material was presented. It was shown that the method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics (MD) system to reaction and nonreaction mixture reserviors that were formulated upon the REMC method and GCMC method. The effects of the membrane structure and porosity on the reaction species permeability by considering three different membrane models were also studied. The effects of an imposed pressure gradient across the membrane on the mass flux of the reaction species were also studied.