Simulating non-equilibrium dynamics of molecules confined in zeolite nanopores: Effects of implicit and explicit thermostats on microwave heated fluids

Abstract

We have simulated the non-equilibrium dynamics of methanol adsorbed in FAU zeolite driven by external microwave (MW) radiation. We have modelled steady states produced by augmenting this MW-driven system with a thermostat that acts as a balancing heat sink. We have compared results from an implicit thermostat (Andersen velocity replacement) and an explicit thermostat (helium atoms subjected to Andersen velocity replacement). We find very good agreement between the implicit and explicit thermostats for energy distributions and diffusion coefficients produced under MW-heated steady-state conditions. This augurs well for the continued use of implicit thermostats, which are computationally more efficient.