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Simulating Microwave-Heated Open Systems: Tuning Competitive Sorption in Zeolites Julian E. Santander,
 

Summary: Simulating Microwave-Heated Open Systems: Tuning Competitive Sorption in Zeolites
Julian E. Santander,
W. Curtis Conner, Jr.,§
HerveŽ Jobic,|
and Scott M. Auerbach*,,§
Department of Chemistry, UniVersity of Massachusetts, Amherst, Massachusetts 01003, Department of
Chemical Engineering, UniVersity of Massachusetts, Amherst, Massachusetts 01003, and Institut de Recherches
sur la Catalyse, Ecole Normale Superiore de Lyon, France
ReceiVed: March 31, 2009; ReVised Manuscript ReceiVed: May 20, 2009
We have developed a new grand canonical molecular dynamics (GCMD) algorithm to study microwave (MW)
heating effects on competitive mixture sorption and have applied the method to methanol and benzene in
silicalite zeolite. The new algorithm combines MW-driven molecular dynamics with grand canonical Monte
Carlo (GCMC), the latter modeling adsorption/desorption processes. We established the validity of the new
algorithm by benchmarking single-component isotherms for methanol and benzene in silicalite against those
obtained from standard GCMC, as well as against experimental data. We simulated single-component and
mixture adsorption isobars for conventional and MW-heated systems. In the case of the single-component
isobars, we found that for dipolar methanol, both the MW and conventional heated isobars show similar
desorption behavior, displaying comparable loadings as a function of molecular temperature. In contrast,
nonpolar benzene showed no desorption upon exposure to MWs, even for relatively high field strengths. In
the case of methanol/benzene mixtures, the fact that benzene is transparent to the MW field allows the selective

  

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

 

Collections: Chemistry