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Collect. Czech. Chem. Commun. 2003, 68, 627-643

Calculation of Thermodynamical, Transport and Structural Properties of Neon in Liquid and Supercritical Phases by Molecular Dynamics Simulations Using an Accurate ab initio Pair Potential

Muthusamy Venkatraja, Markus G. Müllera, Hanspeter Hubera,* and Robert J. Gdanitzb

a Departement Chemie, Universität Basel, Klingelbergstrasse 80, CH-4056, Basel, Switzerland
b Department of Chemistry, University of Utah, 315 S. 1400 E, Rm 2020, Salt Lake City, UT 84112, U.S.A.

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  • Hellmann Robert, Bich Eckard, Vogel Eckhard: Ab initio potential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon–neon interatomic potential and rovibrational spectra. Molec Phys 2008, 106, 133. <>
  • Bratschi Christoph, Huber Hanspeter, Searles Debra J.: Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide. The Journal of Chemical Physics 2007, 126, 164105. <>
  • Venkatraj Muthusamy, Bratschi Christoph, Huber Hanspeter, Gdanitz Robert J: Monte Carlo simulations of vapor–liquid equilibria of neon using an accurate ab initio pair potential. Fluid Phase Equilb 2004, 218, 285. <>