State‐of‐the‐art multiscale computational chemistry simulations is employed to predict diffusivity of small gaseous molecules in a generic polyphenylene ether (PPE). The diffusivities are obtained from trajectory analysis of gaseous molecules in molecular dynamics simulations using coarse‐grained dissipative particle dynamics (DPD) simulations to design the amorphous starting structure. Required intra‐ and intermolecular parameters of the DPD simulations are automatically generated using the automated fragmentation and parametrization protocol. A comparison of calculated diffusion coefficients with experimental data for five gaseous molecules in PPE shows adequate accuracy of computational‐chemistry‐based approaches in the prediction of diffusion coefficients. These estimates, validated against measurements reported in the literature, serve as proof of concept for applicability of these new multiscale modeling strategies for complex polymers with aromatic backbones.

中文翻译：

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估算具有复杂芳香族骨架的聚合物的渗透性的多尺度方法：以小气体分子在聚苯醚中的扩散性为例

最先进的多尺度计算化学模拟可用于预测通用聚苯醚（PPE）中小气态分子的扩散率。扩散是从分子动力学模拟中的气态分子的轨迹分析中获得的，使用粗粒度耗散粒子动力学（DPD）模拟来设计非晶态起始结构。DPD仿真所需的分子内和分子间参数是使用自动片段化和参数化协议自动生成的。对PPE中五个气态分子的计算扩散系数与实验数据的比较表明，在预测扩散系数时，基于计算化学的方法具有足够的准确性。这些估算值根据文献中报告的测量结果进行了验证，