Molecular dynamics study of a polymer chain in solution

D. C. Rapaport

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175 Scopus citations

Abstract

The behavior of a polymer chain in solution has been simulated by means of molecular dynamics techniques. The polymer itself is represented by a freely linked chain of hard spheres and the solvent by a hard sphere fluid. Both the equilibrium configurational properties of chains of various lengths and their time-dependent autocorrelation functions are studied. The equilibrium behavior agrees with the results of previous work. The decay of the autocorrelation functions is exponential over a considerable range and the relaxation times, thus defined, appear to scale with the chain length. The effect of the solvent density is also examined.

Original languageEnglish
Pages (from-to)3299-3303
Number of pages5
JournalJournal of Chemical Physics
Volume71
Issue number8
DOIs
StatePublished - 1979

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