Numerical study of the gel transition in reversible associating polymers

J Chem Phys. 2007 Jan 28;126(4):044907. doi: 10.1063/1.2431646.

Abstract

Four temperatures to characterize the gel transition in reversible associating polymers have been calculated in a novel mixed molecular dynamics/Monte Carlo model. (1) The temperature below which relaxation times no longer show Arrhenius dependence on temperature; (2) the Vogel-Fulcher temperature at which the structural relaxation time extrapolates to infinity; (3) the micelle formation temperature at which the number of reversible bonds sharply increases; and (4) a crossover temperature at which the viscosity exhibits a power law divergence as predicted by mode coupling theory. These specific temperatures are obtained from measurements of diffusivity, specific heat, and network topology.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Gels / chemistry*
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Conformation
  • Phase Transition
  • Polymers / chemistry*
  • Temperature

Substances

  • Gels
  • Polymers