Monte Carlo analysis of the osmotic pressure of athermal polymer solutions in dilute and semi-dilute regimes

K. Shida, K. Ohno, M. Kimura, Y. Kawazoe

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The enrichment Monte Carlo algorithm is applied here, for the first time, to calculate the osmotic pressure of an athermal solution of linear chains on a lattice, in dilute and semi-dilute regimes. Complementarily to the Widom's test particle insertion method, the algorithm enables one to estimate directly the free energy and the osmotic pressure of the solution. The result shows that there is a large deviation in the free energy from the Flory-Huggins theory which may be attributed to the chain internal entropy. Moreover, the osmotic pressure shows des Cloizeaux's c(9/4) behavior clearly when the concentration, c, is greater than the estimated overlap concentration. We estimate also the second and third virial coefficients that are compared with experimental values. (C) 2000 Elsevier Science Ltd. All rights reserved.

Original languageEnglish
Pages (from-to)281-285
Number of pages5
JournalComputational and Theoretical Polymer Science
Volume10
Issue number3-4
DOIs
Publication statusPublished - 2000 Jun 1

Keywords

  • Athermal polymer solutions
  • Dilute regimes
  • Semi-dilute regimes

ASJC Scopus subject areas

  • Chemical Engineering(all)

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