Solution of the Chandler{endash}Silbey{endash}Ladanyi equation for the multicomponent hard-sphere site{endash}site molecular fluid: Percus{endash}Yevick approximation

Journal Article · Thu Aug 01 04:00:00 EDT 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.472069· OSTI ID:286319

Kalyuzhnyi, Y V; Cummings, P T ^[1]

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1. Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee 37996-2200 (United States)

The analytical solution of the Chandler{endash}Silbey{endash}Ladanyi Percus{endash}Yevick (CSL-PY) approximation for multicomponent molecular site{endash}site fluids is presented. The molecules are modeled by a collection of an arbitrary number of hard-sphere sites of any size and geometrical arrangement, provided only that all sites are in contact and the bonding distance is equal to the contact distance between the sites of the molecule. Assuming an additional approximation for the intramolecular correlation between the molecular sites not bonded directly the solution is extended to the case of flexible molecules. A closed-form analytical expression for the compressibility equation of state is derived. In the case of the linear flexible chain model polymer system, this equation of state coincides with the equation of state derived earlier [Y. C. Chiew, Mol. Phys. {bold 70}, 129 (1990)]. Comparison of the theory with computer simulation results shows that predictions of the CSL-PY theory for the compressibility pressure of the star polymer system is fairly accurate, while the structural predictions for linear chain {ital n}-mers are quantitatively accurate only for the systems of dimers. {copyright} {ital 1996 American Institute of Physics.}

• OSTI ID: 286319
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 105; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ANALYTICAL SOLUTION
COMPRESSIBILITY
COMPUTERIZED SIMULATION
EQUATIONS OF STATE
FLUIDS
HARD-SPHERE MODEL
INTRAMOLECULAR FORCES
PERCUS-YEVICK EQUATION
POLYMERS