Equilibrium polymerization of cyclic carbonate oligomers

Pietro Ballone, R.O. Jones

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

A model of the polymerization of ring oligomers of bisphenol A polycarbonate (BPA-PC) is used to investigate the influence of dimensionality (2D or 3D), density and temperature on the size distribution of the polymer chains. The polymerization step is catalyzed by a single active particle, conserves the number and type of the chemical bonds, and occurs without a significant gain in either potential energy or configurational entropy. Monte Carlo and molecular dynamics simulations show that polymerization of cyclic oligomers occurs readily at high density and is driven by the entropy associated with the distribution of interparticle bonds. Polymerization competes at lower densities with long range diffusion, which favors small molecular species, and is prevented if the system is sufficiently dilute. Polymerization occurs in 2D via a weakly first order transition as a function of density and is characterized by low hysteresis and large fluctuations in the size of polymer chains. Polymerization occurs more readily in 3D than in 2D, and is favored by increasing temperature, as expected for an entropy-driven process. (C) 2001 American Institute of Physics.
Original languageEnglish
Pages (from-to)3895-3905
Number of pages11
JournalJournal of Chemical Physics
Volume115
Issue number8
DOIs
Publication statusPublished - 22 Aug 2001

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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