Dynamics of Exchange at Gas-Zeolite Interfaces 1: Pure Component n-Butane and Isobutane

Journal Article · 13 July 2000 · Jornal of Physical Chemistry B

DOI:https://doi.org/10.1021/jp001052d· OSTI ID:759981

CHANDROSS, MICHAEL E ^[1]; WEBB, III, EDMUND B; GREST, GARY S; MARTIN, MARCUS G; THOMPSON, AIDAN P; ROTH, M W

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1. Sandia National Laboratories

The authors present the results of molecular dynamics simulations of n-butane and isobutane in silicalite. They begin with a comparison of the bulk adsorption and diffusion properties for two different parameterizations of the interaction potential between the hydrocarbon species, both of which have been shown to reproduce experimental gas-liquid coexistence curves. They examine diffusion as a function of the loading of the zeolite, as well as the temperature dependence of the diffusion constant at loading and for infinite dilution. They continue with simulations in which interfaces are formed between single component gases and the zeolite. After reaching equilibrium, they examine the dynamics of exchange between the bulk gas and the zeolite. Finally, they calculate the permeability of the zeolite for n-butane and isobutane as a function of pressure. Their simulations are performed for a number of different gas temperatures and pressures, covering a wide range of state points.

• Research Organization: Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 759981
• Report Number(s): SAND2000-1895J
• Journal Information: Jornal of Physical Chemistry B, Journal Name: Jornal of Physical Chemistry B
• Country of Publication: United States
• Language: English

Related Subjects

2-METHYLPROPANE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ADSORPTION
BUTANE
DIFFUSION
MOLECULAR DYNAMICS METHOD
PERMEABILITY
SORPTIVE PROPERTIES
ZEOLITES