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Title: High-accuracy calculations of sixteen collision integrals for Lennard-Jones (12–6) gases and their interpolation to parameterize neon, argon, and krypton

The inverse problem of parameterizing intermolecular potentials given macroscopic transport and thermodynamic data is addressed. Procedures are developed to create arbitrary-precision algorithms for transport collision integrals, using the Lennard-Jones (12–6) potential as an example. Interpolation formulas are produced that compute these collision integrals to four-digit accuracy over the reduced-temperature range 0.3≤T{sup ⁎}≤400, allowing very fast computation. Lennard-Jones parameters for neon, argon, and krypton are determined by simultaneously fitting the observed temperature dependences of their viscosities and second virial coefficients—one of the first times that a thermodynamic and a dynamic property have been used simultaneously for Lennard-Jones parameterization. In addition to matching viscosities and second virial coefficients within the bounds of experimental error, the determined Lennard-Jones parameters are also found to predict the thermal conductivity and self-diffusion coefficient accurately, supporting the value of the Lennard-Jones (12–6) potential for noble-gas transport-property correlation.
Authors:
 [1] ;  [2]
  1. Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)
  2. Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)
Publication Date:
OSTI Identifier:
22382108
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 273; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACCURACY; ALGORITHMS; ARGON; CALCULATION METHODS; COLLISION INTEGRALS; CORRELATIONS; INTERPOLATION; KRYPTON; LENNARD-JONES POTENTIAL; NEON; SELF-DIFFUSION; TEMPERATURE DEPENDENCE; THERMAL CONDUCTIVITY; VISCOSITY