Density functional/Monte Carlo study of ring-opening polymerization

Pietro Ballone, R.O. Jones

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Density functional calculations of the structure, potential energy surface and reactivity for organic systems closely related to bisphenol-A-polycarbonate (BPA-PC) provide the basis for a model describing the ring-opening polymerization of its cyclic oligomers by nucleophilic molecules. Monte Carlo simulations using this model show a strong tendency to polymerize that is increased by increasing density and temperature, and is greater in 3D than in 2D. Entropy in the distribution of inter-particle bonds is the driving force for chain formation. (C) 2002 Elsevier Science B.V. All rights reserved.
Original languageEnglish
Pages (from-to)325-330
Number of pages6
JournalComputer Physics Communications
Volume147
Issue number1-2
Publication statusPublished - 01 Aug 2002

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

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