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

FENG Zhiming; LI Weiwei; LI Xue; ZHAO Yang; XIE Xiaofeng; CHAI Chunpeng; LUO Yunjun

doi:10.11949/j.issn.0438-1157.20160658

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

更新时间：2025-12-10

- Molecular dynamics simulation on effect of different carboxylic acid group contents on norbornene derivatives proton exchange membranes bearing bifunctional groups
- CIESC Journal Issue S1, Pages: 253-259(2016)
- 作者机构：
  
  1. 北京理工大学材料学院,北京,100081
  2. 清华大学核能与新能源技术研究院,北京,100084
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20160658
  CLC： Q316.341
- Online First：31 August 2016，
  
  Published：31 August 2016
- 稿件说明：
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FENG Zhiming, LI Weiwei, LI Xue, et al. Molecular dynamics simulation on effect of different carboxylic acid group contents on norbornene derivatives proton exchange membranes bearing bifunctional groups[J]. CIESC Journal, 2016, (S1): 253-259.
DOI：

FENG Zhiming, LI Weiwei, LI Xue, et al. Molecular dynamics simulation on effect of different carboxylic acid group contents on norbornene derivatives proton exchange membranes bearing bifunctional groups[J]. CIESC Journal, 2016, (S1): 253-259. DOI： 10.11949/j.issn.0438-1157.20160658.

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。

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

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.

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