Monte Carlo simulation of the collapse-coil transition in homopolymers

Igal Szleifer, Eamonn M. O'Toole, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticle

53 Scopus citations

Abstract

We have performed Monte Carlo simulations of the transition of polymers from an expanded to a collapsed state on a cubic lattice using a variation of the scanning technique of Meirovitch. The technique allows the study of highly compact polymer conformations that could not be studied with previously available methods. Our results indicate that the universal scaling function α3(1-T/θ)n1/2 vs (1-T/θ)n1/2 has a pronounced maximum before leveling off in the fully collapsed regime. Available experimental data for this function only cover the range up to and including the maximum. Good agreement is obtained between our calculations and experimental data for the polystyrene/cyclohexane system.

Original languageEnglish (US)
Pages (from-to)6802-6808
Number of pages7
JournalThe Journal of chemical physics
Volume97
Issue number9
DOIs
StatePublished - Jan 1 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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