Local composition model for square-well chains using the generalized flory dimer theory

Journal Article · Thu Dec 24 04:00:00 EST 1992 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100205a072· OSTI ID:6564887

Bokis, C P; Donohue, M D ^[1]; Hall, C K ^[2]

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1. Johns Hopkins Univ., Baltimore, MD (United States)
2. North Carolina Univ., Raleigh (United States)

The generalized Flory dimer (GFD) theory of Hall and co-workers provides a highly accurate equation of state for hard-chain molecules. It has been extended here to treat chain molecules that interact with a square-well site-site potential by using closed-form expressions for the equations of state for square-well monomer and dimer fluids based on local composition theory and using the analytic solution of the Percus-Yevick theory for monomers and RISM/MSA calculatins for dimers. Comparison with Monte Carlo calculations for square-well molecules of lengths 4, 8, and 16 shows that there is very good agreement between this theory and simulation data. 23 refs., 7 figs., 1 tab.

• OSTI ID: 6564887
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 96:26; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
CALCULATION METHODS
COMPUTERIZED SIMULATION
DIMERS
EQUATIONS
EQUATIONS OF STATE
MATHEMATICAL MODELS
MONOMERS
MONTE CARLO METHOD
SIMULATION