Title
Molecular modeling of temperature dependence of solubility parameters for amorphous polymers
Author
Chen, X.
Yuan, C.
Wong, C.K.Y.
Zhang, G.
Publication year
2012
Abstract
A molecular modeling strategy is proposed to describe the temperature (T) dependence of solubility parameter (δ) for the amorphous polymers which exhibit glass-rubber transition behavior. The commercial forcefield "COMPASS" is used to support the atomistic simulations of the polymer. The temperature dependence behavior of δ for the polymer is modeled by running molecular dynamics (MD) simulation at temperatures ranging from 250 up to 650 K. Comparing the MD predicted δ value at 298 K and the glass transition temperature (Tg) of the polymer determined from δ-T curve with the experimental value confirm the accuracy of our method. The MD modeled relationship between δ and T agrees well with the previous theoretical works. We also observe the specific volume (v), cohesive energy (Ucoh), cohesive energy density (ECED) and δ shows a similar temperature dependence characteristics and a drastic change around the Tg. Meanwhile, the applications of δ and its temperature dependence property are addressed and discussed. © Springer-Verlag 2011.
Subject
Mechatronics, Mechanics & Materials
MIP - Materials for Integrated Products
TS - Technical Sciences
Materials
Industrial Innovation
Glass transition temperature
Molecular simulation
Solubility parameter
molecular modeling
solubility parameters
polymers
amorphous polymers
glass transition temperature
molecular simulation
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TNO identifier
463747
ISSN
1610-2940
Source
Journal of Molecular Modeling, 18 (6), 2333-2341
Document type
article