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Monte Carlo modelling of the polymer glass transition
Author(s) -
Paul W.,
Binder K.,
Batoulis J.,
Pittel B.,
Sommer K. H.
Publication year - 1993
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19930650103
Subject(s) - monte carlo method , glass transition , statistical physics , amorphous solid , superposition principle , polymer , polycarbonate , lattice (music) , materials science , relaxation (psychology) , monte carlo molecular modeling , thermodynamics , physics , chemistry , crystallography , composite material , mathematics , markov chain monte carlo , statistics , psychology , social psychology , quantum mechanics , acoustics
We are proposing a lattice model with chemical input for the computer modelling of the polymer glass transition. The chemical input information is obtained by a coarse graining procedure applied to a microscopic model with full chemical detail. We use this information on Bisphenol‐A‐Polycarbonate to predict it's Vogel‐Fulcher temperature out of a dynamic Monte Carlo Simulation. The microscopic structure of the lattice model is that of a genuine amorphous material, and the structural relaxation obeys the time temperature superposition.