Summary: Simulations of high Tc vaporliquid phase transitions
in nanoporous materials
Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003
Scott M. Auerbacha)
Departments of Chemistry and Chemical Engineering, University of Massachusetts, Amherst,
Received 29 July 1998; accepted 15 September 1998
We have performed lattice grand canonical Monte Carlo simulations of benzene adsorption in Na-X
zeolite, to determine whether strongly confined benzene molecules exhibit subcritical properties.
We observe a phase transition from low to high density of adsorbed benzene, analogous to vapor
liquid equilibrium, at temperatures as high as 300 K and above. By performing thermodynamic
integration to construct the coexistence curve, we obtain a critical point for benzene in Na-X at
Tc 370 20 K, c 0.45 0.05 fractional coverage. © 1998 American Institute of Physics.
S0021-9606 98 51644-3
The thermodynamic properties of confined fluids1,2
a central role in separations and reactions that take place
within porous materials.3