Thermodynamic properties of hard-chain molecules

Journal Article · Mon Mar 15 04:00:00 EST 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.464956· OSTI ID:6811731

Bokis, C P; Cui, Y; Donohue, M D ^[1]

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1. Department of Chemical Engineering, The Johns Hopkins University, Baltimore, Maryland 21218 (United States)

The density and molecular size dependence of the equation of state for molecules that consist of freely jointed, tangent hard spheres is investigated. It is shown that the properties of hard-chain molecules can be accurately described using the properties of spherical molecules and a function [ital c] which varies approximately linearly with the reduced density. Monte Carlo and molecular dynamics simulation data for hard chains were used to develop the expression for [ital c]. The new equation of state is simple in form and more accurate for the calculation of compressibility factors for hard-chain molecules than either Wertheim's first-order thermodynamic perturbation theory or the generalized Flory dimer theory (GFD). Further, this new equation reduces to the correct second virial coefficient limit as the density approaches zero.

• DOE Contract Number: FG02-87ER13777
• OSTI ID: 6811731
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 98:6; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

661300* -- Other Aspects of Physical Science-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
CALCULATION METHODS
COMPRESSIBILITY
DIMERS
DYNAMICS
EQUATIONS
EQUATIONS OF STATE
HARD-SPHERE MODEL
MECHANICAL PROPERTIES
MECHANICS
MOLECULES
MONTE CARLO METHOD
PARTICLE SIZE
PERTURBATION THEORY
SIZE
THERMODYNAMICS