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首页> 外文期刊>Journal of Applied Polymer Science >Influences of Van Der Waals Volume of Substitute Groups on CO_2 Permselectivity of Polyimide-A Molecular Simulation Study
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Influences of Van Der Waals Volume of Substitute Groups on CO_2 Permselectivity of Polyimide-A Molecular Simulation Study

机译：取代基的范德华体积对聚酰亚胺的CO_2渗透性的影响-分子模拟研究

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摘要

Polyimide (PI) as a typical glassy polymer material was investigated by molecular simulation to reveal the relationship between polymer molecular structure and its gas separation properties. The influences of van der waals volume (V_w) on CO_2 permselectivity of PI polymers (with four kinds of backbone substitute groups and a series of side substitute groups from small to large volume) and V_w was proposed as an intermediate to establish the relationship between the substitute group and permselectivity. The results show that the CO_2 permeability (P) simply increases and CO_2/N_2 selectivity (S) decreases with the increasing V_w of side substitute groups. The linear fitline of P-V_w is much suitable to describe and predict the effect of the increasing V_w of side substitute group on improving permeability by analyzing the experimental and calculated CO_2 permeability. The increasing V_w of backbone substitute group can slow down the increasing of CO_2 permeability, but result in the decreasing first and then recovering to the original level.
机译：通过分子模拟研究了聚酰亚胺（PI）作为一种典型的玻璃态聚合物材料，以揭示聚合物分子结构与其气体分离性能之间的关系。范德华体积（V_w）对PI聚合物（具有4种主链取代基和从小到大的一系列侧基取代基）的CO_2渗透性的影响，并提出将V_w作为建立两者之间关系的中介。替代基团和渗透选择性。结果表明，随着侧取代基的V_w的增加，CO_2的渗透率（P）仅增加而CO_2 / N_2的选择性（S）降低。通过分析实验和计算的CO_2渗透率，P-V_w的线性拟合线非常适合描述和预测侧取代基V_w的增加对提高渗透率的影响。骨架取代基的V_w的增加可以减缓CO_2渗透率的增加，但先降低后恢复到原始水平。

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