Molecular modeling of temperature dependence of solubility parameters for amorphous polymers
article
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 (T</field>g) 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 (U</field>coh), cohesive energy density (E</field>CED) and δ shows a similar temperature dependence characteristics and a drastic change around the T</field>g. Meanwhile, the applications of δ and its temperature dependence property are addressed and discussed. © Springer-Verlag 2011.
Topics
TNO Identifier
463747
ISSN
16102940
Source
Journal of Molecular Modeling, 18(6), pp. 2333-2341.
Collation
9 p.
Pages
2333-2341
Files
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