Numerical study of the gel transition in reversible associating polymers

Numerical study of the gel transition in reversible associating polymers

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 a...

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Veröffentlicht in:The Journal of chemical physics 2007-01, Vol.126 (4), p.044907-044907-5
Hauptverfasser: Baljon, Arlette R. C., Flynn, Danny, Krawzsenek, David
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Sprache:eng
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Computer Simulation
Gels - chemistry
Models, Chemical
Models, Molecular
Molecular Conformation
Phase Transition
Polymers - chemistry
Temperature
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container_title The Journal of chemical physics
container_volume 126
creator Baljon, Arlette R. C.
Flynn, Danny
Krawzsenek, David
description 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.
doi_str_mv 10.1063/1.2431646
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subjects Computer Simulation
Gels - chemistry
Models, Chemical
Models, Molecular
Molecular Conformation
Phase Transition
Polymers - chemistry
Temperature
title Numerical study of the gel transition in reversible associating polymers
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