Molecular modeling of temperature dependence of solubility parameters for amorphous polymers

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A molecular modeling strategy is proposed to describe the temperature (T) dependence of solubility parameter (?) 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 ? for the polymer is modeled by running molecular dynamics (MD) simulation at temperatures ranging from 250 up to 650 K. Comparing the MD predicted ? value at 298 K and the glass transition temperature (T g) of the polymer determined from ?–T curve with the experimental value confirm the accuracy of our method. The MD modeled relationship between ? and T agrees well with the previous theoretical works. We also observe the specific volume (v), cohesive energy (U coh), cohesive energy density (E CED) and ? shows a similar temperature dependence characteristics and a drastic change around the T g. Meanwhile, the applications of ? and its temperature dependence property are addressed and discussed.


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