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Cluster Monte Carlo simulations of phase transitions and critical phenomena in zeolites
 

Summary: Cluster Monte Carlo simulations of phase transitions
and critical phenomena in zeolites
Ilija Dukovski and Jonathan Machta
Department of Physics and Astronomy, University of Massachusetts, Amherst, Massachusetts 01003
Chandra Saravanana)
Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003
Scott M. Auerbachb)
Department of Chemistry, Department of Chemical Engineering, University of Massachusetts, Amherst,
Massachusetts 01003
Received 16 March 2000; accepted 5 June 2000
We simulated benzene adsorption in Na­X and Na­Y zeolites on a lattice of binding sites using a
two-replica cluster Monte Carlo algorithm. Evidence for a vapor­liquid phase transition is explored
for a range of guest­guest and host­guest energy and entropy parameters. The critical temperature
is found to vanish precipitously with increasing energy difference between sites. For Na­X, critical
temperatures as high as 300­400 K are found for reasonable values of the parameters, while for
Na­Y no phase transition is predicted. © 2000 American Institute of Physics.
S0021-9606 00 70433-8
I. INTRODUCTION
The thermodynamic properties of confined fluids play a
central role in separation and reactions that take place within

  

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

 

Collections: Chemistry