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Article
An Analytic Approach Describing Structural Effects on the Properties of Molecular Fluids
The Journal of Physical Chemistry B (2001)
  • Richard Alan Lesar, Los Alamos National Laboratory
Abstract
An analytic approach is used to evaluate how the angular structure of a molecular fluid contributes to its thermodynamic properties. The average interactions (energy, forces, etc.) between molecules are first expressed as integrals over a spherical-harmonic expansion of the pair distribution function of the fluid. Angularly averaged interactions for systems described by site−site representations of the intermolecular potentials are then developed. Specifically, homonuclear diatomic molecules described by two-site potential are considered in this paper. These results are used to examine the role that fluid structure plays in determining the average energy, pressure, and forces on a molecule, using as comparison simulation data on dense, fluid nitrogen.
Publication Date
August 28, 2001
Publisher Statement
Reprinted with permission from Journal of Physical Chemistry B 105 (2001): 9287. Copyright 2001 American Chemical Society.
Citation Information
Richard Alan Lesar. "An Analytic Approach Describing Structural Effects on the Properties of Molecular Fluids" The Journal of Physical Chemistry B Vol. 105 Iss. 38 (2001)
Available at: http://works.bepress.com/richard_lesar/11/