Molecular dynamics simulation of sorption of gases in polystyrene

被引:63
作者
Eslami, Hossein
Mueller-Plathe, Florian
机构
[1] Tech Univ Darmstadt, Eduard Zintl Inst Anorgan & Phys Chem, D-64287 Darmstadt, Germany
[2] Persian Gulf Univ, Coll Sci, Dept Chem, Boushehr 75168, Iran
关键词
D O I
10.1021/ma070697+
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
A computational method for the calculation of the solubility of gases, including argon, hydrogen, nitrogen, carbon dioxide, methane, and propane, in polystyrene over a wide range of temperatures and pressures is described. The excess chemical potentials and the partial molar volumes of gases in polystyrene were calculated using Widom's test-particle insertion method. Using the calculated chemical potentials and partial molar volumes of the sorbed gases at a fixed temperature, the chemical potentials in the polymer phase were expanded in terms of the pressure. Performing a grand-canonical ensemble molecular dynamics simulation of the gas phase, we calculated the phase coexistence point using a recent method by Vrabec and Hasse [Mol. Phys. 2002, 100, 3375-3383]. The results on the calculated solubility coefficients and solubilities over a wide range of temperatures and pressures are compared with experimental data.
引用
收藏
页码:6413 / 6421
页数:9
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