Mapping of Explicit Atom onto United Atom Potentials

Reversible work, also known as the potential of mean force, is used to map explicit atom (EA) onto united atom (UA) potentials for CH, CH2, CH3, and CH4 sites. These UA potentials are found to be temperature dependent and to be described by stretched exponential-6 functions. Although this is fairly...

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Bibliographic Details
Published in:Macromolecules 1998-12, Vol.31 (26), p.9362-9368
Main Authors: McCoy, John D, Curro, John G
Format: Article
Language:English
Subjects:
Applied sciences
Exact sciences and technology
Organic polymers
Physicochemistry of polymers
Properties and characterization
Structure, morphology and analysis
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Summary:Reversible work, also known as the potential of mean force, is used to map explicit atom (EA) onto united atom (UA) potentials for CH, CH2, CH3, and CH4 sites. These UA potentials are found to be temperature dependent and to be described by stretched exponential-6 functions. Although this is fairly dissimilar to the Lennard-Jones 6−12 potential, the one may be mapped onto the other by requiring that the second virial coefficients and locations of the potential minimum be equal for the two forms. When this is done, good agreement with standard UA potentials is found.
ISSN:0024-9297
1520-5835
DOI:10.1021/ma981060g