Molecular simulation of adsorption and diffusion in VPI-5 and other aluminophosphates

Journal Article · Mon Mar 01 00:00:00 EST 1993 · Langmuir; (United States)

DOI:https://doi.org/10.1021/la00027a036· OSTI ID:5993056

Cracknell, R F; Gubbins, K E ^[1]

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1. Cornell Univ., Ithaca, NY (United States)

Adsorption isotherms for argon in AlPO[sub 4]-5, AlPO[sub 4]-8, and VPI-5 were simulated at 77 and 87 K using the grand canonical Monte Carlo method. The shapes of the isotherms were found to be in qualitative agreement with published experimental data; however, the maximum predicted values of the adsorption were higher than the experimental values. Only an unphysical choice of parameters could bring about agreement. Possible causes of this discrepancy are discussed. We also report isosteric heats of adsorption obtained from the GCMC results and diffusion coefficients for VPI-5 obtained from molecular dynamics. 36 refs., 13 figs., 1 tab.

• DOE Contract Number: FG02-88ER13974
• OSTI ID: 5993056
• Journal Information: Langmuir; (United States), Vol. 9:3; ISSN 0743-7463
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ALUMINIUM PHOSPHATES
ADSORPTION
DIFFUSION
MOLECULAR SIEVES
ARGON
ISOTHERMS
MATHEMATICAL MODELS
MONTE CARLO METHOD
ADSORBENTS
ALUMINIUM COMPOUNDS
CALCULATION METHODS
ELEMENTS
FLUIDS
GASES
NONMETALS
OXYGEN COMPOUNDS
PHOSPHATES
PHOSPHORUS COMPOUNDS
RARE GASES
SORPTION
360204* - Ceramics
Cermets
& Refractories- Physical Properties
990200 - Mathematics & Computers