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

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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 ... continued below

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Medium: P; Size: 54 pages

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CHANDROSS,MICHAEL E.; WEBB III,EDMUND B.; GREST,GARY S.; MARTIN,MARCUS G.; THOMPSON,AIDAN P. & ROTH,M.W. July 13, 2000.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 20 times . More information about this article can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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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.

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Medium: P; Size: 54 pages

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OSTI as DE00759981

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  • Journal Name: Jornal of Physical Chemistry B; Other Information: Submitted to Journal of Physical Chemistry B

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  • Report No.: SAND2000-1895J
  • Grant Number: AC04-94AL85000
  • DOI: 10.1021/jp001052d | External Link
  • Office of Scientific & Technical Information Report Number: 759981
  • Archival Resource Key: ark:/67531/metadc710098

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  • July 13, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

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  • April 12, 2016, 3:41 p.m.

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CHANDROSS,MICHAEL E.; WEBB III,EDMUND B.; GREST,GARY S.; MARTIN,MARCUS G.; THOMPSON,AIDAN P. & ROTH,M.W. Dynamics of Exchange at Gas-Zeolite Interfaces 1: Pure Component n-Butane and Isobutane, article, July 13, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc710098/: accessed December 9, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.