Molecular dynamics simulation on effect of different carboxylic acid group contents on norbornene derivatives proton exchange membranes bearing bifunctional groups

doi:10.11949/j.issn.0438-1157.20160658

Abstract

Abstract:

A bifunctional group proton exchange membrane(PEM) was constructed in this paper with sulfonic and carboxylic acid groups based on polynorbornenes on the software platform of Material Studio (MS). The effect on the properties of PEM were studied by changing the different proportion of three structural units 4-(bicyclo[2.2.1]hept-5-en-2-yl) benzene-1-sulfonylchloride (NBSC), dimethyl 8,9,10-rinorborn-5-ene-2,3-dicarboxylate (DCNM) and DCNM-N. Meanwhile, the microscopic structure of the membranes and the transport properties of the small molecules were analyzed. The result shows that the MSD of H₂O as well as H₃O⁺ and diffusion coefficients augment gradually with the reducing of carboxylic acid group contents which are the results of the hydrogen bonds interaction among the different components. Besides, under the synergistic action of sulfonic acid and carboxylic acid at 298 K, the proton conductivitise of the three proton exchange membranes are 22.75, 46.14 and 56.77 mS·cm^-1 respectively which indicates that proton conductivity rises with the aggrandizement of the number of carboxylic acid group, while the growth rate increases first and then decreases.

Key words: molecular dynamics simulation, bifunctional groups, norbornene derivatives, proton exchange membrane

摘要：

基于Material Studio（MS）软件平台，构建了含有磺酸根和羧酸根双功能化基团的新型聚降冰片烯类质子交换膜模型。通过改变3种结构单元NBSC、DCNM以及DCNM-N的不同配比，探究了不同羧酸根含量对质子交换膜性能的影响，同时分析了质子交换膜的微观结构以及H₂O和H₃O⁺等小分子的输运特性。计算结果显示，H₂O和H₃O⁺的均方位移和扩散系数随着羧酸根含量的增加而逐渐减小。在298 K条件下，3种质子交换膜的质子传导率分别为22.75、46.14、56.77 mS·cm^-1。表明随着羧酸根个数的增加，质子传导率不断增大，但增幅先增大后减小。

关键词: 分子动力学模拟, 双官能团, 聚降冰片烯, 质子交换膜

CLC Number:

TQ316.341

FENG Zhiming, LI Weiwei, LI Xue, ZHAO Yang, XIE Xiaofeng, CHAI Chunpeng, LUO Yunjun. Molecular dynamics simulation on effect of different carboxylic acid group contents on norbornene derivatives proton exchange membranes bearing bifunctional groups[J]. CIESC Journal, 2016, 67(S1): 253-259.

冯志明, 李微微, 李雪, 赵阳, 谢晓峰, 柴春鹏, 罗运军. 不同羧酸根含量对双官能团聚降冰片烯质子交换膜性能影响的分子动力学模拟[J]. 化工学报, 2016, 67(S1): 253-259.

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