Molecular simulation of sorption of gases in 6FDA-polyimides

WU Yanhui; ZHANG Haifeng; LI Ming; LIU Zhongneng

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Molecular simulation of sorption of gases in 6FDA-polyimides

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- Molecular simulation of sorption of gases in 6FDA-polyimides
- CIESC Journal Issue 3, Pages: 762-768(2009)
- 作者机构：
  
  1. 同济大学化学系
  2. 中国石油化工股份有限公司上海石油化工研究院
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：05 March 2009，
  
  Published：05 March 2009
- 稿件说明：
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WU Yanhui, ZHANG Haifeng, LI Ming, et al. Molecular simulation of sorption of gases in 6FDA-polyimides[J]. CIESC Journal, 2009, (3): 762-768.
DOI：

WU Yanhui, ZHANG Haifeng, LI Ming, et al. Molecular simulation of sorption of gases in 6FDA-polyimides[J]. CIESC Journal, 2009, (3): 762-768. DOI：

摘要

用分子模拟方法对6FDA-durene、6FDA-pPDA及其共聚物6FDA-durene/pPDA的链间距及自由体积进行了模拟计算，结果与文献实验值一致；采用巨正则Monte Carlo(GCMC)方法模拟了O2、N2、CH4和CO2在聚酰亚胺中的溶解，计算结果表明：COMPASS力场能较准确地描述O2、N2和CH4在聚酰亚胺中的吸附溶解，O2、N2、CH4的溶解系数模拟结果与实验数据吻合较好。CO2的溶解系数计算值与实验值偏差较大(约50％)，主要原因可能在于模拟过程中未考虑体积溶胀效应以及COMPASS力场不能精确描述CO2与—CF3基团的相互作用。同一聚合物中，计算所得气体溶解系数的大小顺序为CO2>CH4>O2>N2，与气体凝聚性趋势一致，同种气体在6FDA型聚酰亚胺中的溶解系数与其自由体积分数变化趋势一致。3种聚合物对CO2/CH4的溶解选择性高于O2/N2，共聚物与均聚物相比，气体溶解选择性没有明显提高。

Abstract

Molecular simulation was used to model the d-spacing and fractional free volume of 6FDA-durene，6FDA-pPDA and their copolymer 6FDA-durene/pPDA. Calculation results were in agreement with experimental data. Grand canonical Monte Carlo (GCMC) calculations were performed to simulate the sorption of O2

CH4 and CO2 in the polyimide. The simulation results indicated that the COMPASS force field was suitable to describe the sorption of O2

N2 and CH4. The calculated solubility coefficients of O2

N2 and CH4 were in agreement with experiments. But the solubility coefficient of CO2 exhibited high deviation (about 50%) from the literature value. The main reasons might be: (1) swelling effect of CO2 was not considered in the simulation process; (2) COMPASS force field could not describe the interaction of CO2 and —CF3 of the 6FDA-polyimides. The calculated solubility coefficients decreased in the sequence of the inherent condensabilities of the gases

namely

CO2

CH4

O2 and N2. The solubility coefficients in different polyimide increased with increasing fractional free volume. The 6FDA-polyimides showed better solubility selectivity for CO2/CH4 than O2/N2. Copolymerization could not improve the solubility selectivity remarkably.

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