A novel transport model for sorption and desorption of penetrants in dense polymeric membranes
A novel transport model for sorption and desorption of penetrants in dense polymeric membranes
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DOI：
10.1016/j.ces.2005.10.034
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发表时间：
2006-03
影响因子：
4.7
通讯作者：
Chuyi Zeng;Ji-ding Li;Pei Li;Tianquan Chen;Yangzheng Lin;Dingcong Wang;Cuixian Chen
中科院分区：
文献类型：
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作者：
Chuyi Zeng;Ji-ding Li;Pei Li;Tianquan Chen;Yangzheng Lin;Dingcong Wang;Cuixian Chen
渗透剂在聚合物膜中的传输是渗透剂与聚合物分子混合的过程，同时产生蠕变应变。在此假设基础上，结合质量守恒方程和现象学扩散通量表达式，建立了渗透剂在聚合物膜中的输运模型，其中将过量吉布斯自由能的总变化量视为分别由修正的Scatchard-Hildebrand模型、Flory-Huggins理论和线性粘弹性理论计算的三部分之和。采用Crank-Nicolson形式的隐式有限差分法求解模型中的偏差分方程，并采用单纯形算法对模型参数进行优化。该模型用于计算293.15 k、298.15 k和303.15K时乙醇在聚酞醚砜（PPES）和聚酞醚砜酮（PPESK）膜中的各种扩散（Fickian扩散和非Fickian扩散）。计算结果与实验数据吻合较好，最大相对偏差不超过10.54%，平均相对偏差为4.35%。
The transport of penetrants in polymeric membranes is assumed to be a process of mixing of penetrant and polymer molecules, in which a creep strain is induced concurrently. Based on the assumption and combined with the mass conservation equation and phenomenological diffusive flux expression, a new transport model of penetrant in polymeric membrane is established, in which the total change of excess Gibbs free energy is considered as a sum of three parts calculated by the modified Scatchard–Hildebrand model, Flory–Huggins theory and linear viscoelastic theory, respectively. The partial difference equations in the model are solved by implicit finite difference method of Crank–Nicolson form, and the model parameters are optimized by simplex algorithm. The model is used to calculate various diffusions (Fickian diffusion, and non-Fickian diffusion) of ethanol in polyphthalazine ether sulfone (PPES), and polyphthalazine ether sulfone ketone (PPESK) membranes at 293.15, 298.15, and 303.15K. The calculated results are in agreement with the experimental data and the maximal relative deviation is no more than 10.54% and the average relative deviation is 4.35%.