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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
1
Department of Chemistry, University of Massachusetts Amherst, Amherst, MA 01003
2
Department of Chemistry and Department of Chemical Engineering, University of Mas-
sachusetts Amherst, Amherst, MA 01003
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 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