单气体和混合气体N2和CH4运输在三基聚胺膜中的分子动力学研究
Ioannis Tanis1, David Brown1, Sylvie Neyertz1
1Univ. Savoie Mont Blanc, Univ. Grenoble Alpes, CNRS, Grenoble INP, LEPMI, 38000 Grenoble, France.
Polymers
|September 28, 2023
概括
基于三基的聚胺显示了甲对的增强甲运输. 分子动力学模拟显示,这些材料,特别是块共聚物,在天然气加工应用中具有有利的溶解性和扩散性.
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物科学 聚合物科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 化聚胺与三基单元提供更高的自由体积和选择性.
- 了解这些聚合物中的气体运输对于分离技术至关重要.
研究的目的:
- 为了研究单气体和混合气体N2和CH4运输在三基聚合物中.
- 为了比较同聚胺和块聚胺之间的气体运输特性.
主要方法:
- 用分子动力学 (MD) 模拟来分析空虚空间,吸附和运输.
- 模拟了单气吸附异热体和混合气体 (CH4/N2) 运输.
主要成果:
- 块共聚胺具有更大的自由体积孔和更高的气体溶解度,有利于甲.
- 两种聚胺都显示出有限的胀,表明没有塑化效应.
- 混合气体模拟证实了增强的甲溶解性选择性和类似的扩散选择性.
结论:
- 基于三基的聚胺,特别是块共聚合物,在甲/分离方面表现出有前途的特性.
- 在模拟的天然气加工条件下,这两种材料同样有利于甲运输而不是.
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