Baschnagel, J.
, Wolfgardt, M.
, Paul, W.
and Binder, K.
(1997),
Entropy Theory and Glass Transition: A Test by Monte Carlo Simulation, Journal of Research (NIST JRES), National Institute of Standards and Technology, Gaithersburg, MD
(Accessed April 26, 2024)
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Entropy Theory and Glass Transition: A Test by Monte Carlo Simulation
Published
Author(s)
J Baschnagel, M Wolfgardt, W Paul, K Binder
Abstract
A generalized entropy theory of glass formation is developed by merging the lattice cluster theoryfor the thermodynamics of semiflexible polymer melts at constant pressure with the Adam-Gibbsrelation between the structural relaxation time and the configurational entropy. Since experimentalstudies have suggested that the relative rigidity of the chain backbone and the side groups is anessential parameter governing the nature of glass formation in polymers, we incorporate this rigiditydisparity parameter, along with monomer structure, into our new theoretical description of thepolymer fluid thermodynamics. Our entropy theory is compared with alternative theories thatdescribe the rate of structural relaxation in glass-forming liquids in terms of an activated rateprocess.Citation
Journal of Research (NIST JRES) -
Volume
102 No. 2
NIST Pub Series
Pub Type
NIST Pubs
Keywords
Adam-Gibbs theory, bond-fluctuation model, chemical potential, diffusion coefficient, entropy measurement, Gibbs-DiMarzio theory, glass transition, Monte Carlo simulation
Citation
Created March 1, 1997, Updated February 17, 2017