Solvent effects on the collapse dynamics of polymers

R. Chang, A. Yethiraj

Research output: Contribution to journalArticlepeer-review

104 Scopus citations

Abstract

Computer simulation was performed to study the solvent effects on the collapse dynamics of polymers. The intermolecular interactions were taken into account for the two model cases under study so that both models performed under similar equilibrium conditions. The first approach used Brownian dynamics where the polymeric sites modeled on a single chain interacted via a bare plus solvent-induced interaction potential showing discontinuous jumps in polymer size. In contrast, the molecular dynamics model depicted explicit incorporation of the solvent molecule as the second component and the chain collapsed smoothly. The functional dependence of short duration chain length was also different for the two cases.

Original languageEnglish
Pages (from-to)7688-7699
Number of pages12
JournalJournal of Chemical Physics
Volume114
Issue number17
DOIs
StatePublished - 1 May 2001

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