title: Molecular modeling of temperature dependence of solubility parameters for amorphous polymers.
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 (T(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(coh)), cohesive energy density (E(CED)) and δ shows a similar temperature dependence characteristics and a drastic change around the T(g). Meanwhile, the applications of δ and its temperature dependence property are addressed and discussed.
authors: Department of Precision and Microsystem Engineering, Delft University of Technology, Delft, the Netherlands. xianping.chen@hotmail.com
authors: Xianping
authors: X
authors: Chen
authors: Cadmus
authors: C
authors: Yuan
authors: Cell K Y
authors: CK
authors: Wong
authors: Guoqi
authors: G
authors: Zhang
mesh_terms: D000465:Algorithms; D000814:Aniline Compounds / Q000737:chemistry*; D006358:Hot Temperature; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011108:Polymers / Q000737:chemistry*; D012995:Solubility; D044366:Transition Temperature
chemical_list: D000814:Aniline Compounds; D011108:Polymers