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J. Phys. IV France 1 (2006) Pr1-1 c EDP Sciences, Les Ulis

Summary: J. Phys. IV France 1 (2006) Pr1-1
c EDP Sciences, Les Ulis
Simulating Non-Equilibrium Dynamics of Molecules Confined in
Zeolite Nanopores: Effects of Implicit and Explicit Thermostats
on Microwave Heated Fluids
Aldo F. Combariza1, Ethan Sullivan1 and Scott M. Auerbach2
Department of Chemistry, University of Massachusetts Amherst, Amherst, MA 01003
Department of Chemistry and Department of Chemical Engineering, University of Mas-
sachusetts Amherst, Amherst, MA 01003
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 replace-
ment) and an explicit thermostat (helium atoms subjected to Andersen velocity replace-
ment). 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


Source: Auerbach, Scott M. - Department of Chemistry, University of Massachusetts at Amherst


Collections: Chemistry