Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation

被引：13

作者：

Economou, IG ^{[1
]}

Raptis, VE

Melissas, VS

Theodorou, DN

Petrou, J

Petropoulos, JH

机构：

[1] Natl Ctr Sci Res Demokritos, Inst Phys Chem, Mol Modeling Mat Lab, GR-15310 Athens, Greece

[2] Natl Ctr Sci Res Demokritos, Inst Phys Chem, Study Transport Matter Phenomena Lab, GR-15310 Athens, Greece

[3] Natl Tech Univ Athens, Sch Chem Engn, Dept Mat Sci & Engn, GR-15780 Athens, Greece

来源：

FLUID PHASE EQUILIBRIA | 2005年 / 228卷

关键词：

molecular simulation; polymer; solubility; diffusion coefficient; membrane; hydrocarbon separation;

D O I：

10.1016/j.fluid.2004.08.026

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Molecular dynamics simulation is used to model the microscopic structure (free volume in particular) and thermodynamic properties of a silicon-containing rubbery polymer that exhibits promising membrane properties for hydrocarbon separation. For this purpose, an accurate united atom force field is developed based on density functional theory calculations. Furthermore, molecular simulation is used to model the solubility and diffusivity of various n-alkanes in the polymer. Overall, the agreement between experimental data and simulation results is very satisfactory. (c) 2004 Elsevier B.V. All rights reserved.

引用

页码：15 / 20

页数：6

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