MD and MC simulation analyses on the effect of solvent types on accessible free volume and gas sorption in PMMA membranes

被引：35

作者：

Tung, Kuo-Lun ^{[1
]}

Lu, Kun-Tsung

Ruaan, Ruoh-Chyu

Lai, Juin-Yih

机构：

[1] Chung Yuan Christian Univ, Dept Chem Engn, Taoyuan 320, Taiwan

[2] Chung Yuan Christian Univ, R&D Ctr Membrane Technol, Taoyuan 320, Taiwan

[3] Natl Cent Univ, Dept Chem & Mat Engn, Taoyuan 320, Taiwan

来源：

DESALINATION | 2006年 / 192卷 / 1-3期

关键词：

free volume; accessible free volume; Grand Canonical Monte Carlo; PMMA membrane; gas separation;

D O I：

10.1016/j.desal.2005.08.018

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The effects of solvent types on accessible free volume and dynamic conformation of polymer chains in atactic poly(methyl methacrylate)s (a-PMMA)s were studied by molecular simulation techniques. Five well-minimized amorphous packing models were constructed to form a-PMMA membranes with different casting solvents by utilizing the amorphous builder module of Cerius(2) Software. The fractional free volume, fractional accessible free volume and free volume size distribution of PMMA membranes in various solvent environments were analyzed. The solubility coefficients were also calculated for oxygen and nitrogen by using the Grand Canonical Monte Carlo (GCMC) method. Simulated results indicated that the gas diffusivity of the membrane is mainly affected by free volume and accessible volume, while the gas solubility is highly dependent on the free volume size distribution at the interface.

引用

页码：391 / 400

页数：10

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