利用分子动力学模拟水和盐在磺化聚苯乙烯-乙烯/丁烯-苯乙烯膜内的扩散行为

纪松灿 1; 钱晓炜 1; 曾飞祥 1; 2; 李娜 1; 2

doi:10.7652/xjtuxb201902023

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利用分子动力学模拟水和盐在磺化聚苯乙烯-乙烯/丁烯-苯乙烯膜内的扩散行为

更新时间：2025-07-09

- 利用分子动力学模拟水和盐在磺化聚苯乙烯-乙烯/丁烯-苯乙烯膜内的扩散行为
- Water and Salt Diffusion Behavior of Sulfonated Poly (Styrene-Ethylene/Butylene-Styrene)Block Copolymer Membrane with Molecular Dynamic Simulation
- 西安交通大学学报 2019年53卷第2期页码：170-178
- 作者机构：
  
  1. 西安交通大学陕西省能源化工过程强化重点实验室,西安,710049
  2. 西安交通大学化学工程与技术学院,西安,710049
- 作者简介：
- 基金信息：
  
  : 2018-09-06。作者简介: 纪松灿(1992—),男,硕士生;李娜(通信作者),女,教授,博士生导师。基金项目: 国家自然科学基金资助项目(21676210)
- DOI：10.7652/xjtuxb201902023
  中图分类号： TQ028.8
- 网络首发：2019-02-10，
  
  纸质出版：2019
- 稿件说明：
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纪松灿 1, 钱晓炜 1, 曾飞祥 1, 等. 利用分子动力学模拟水和盐在磺化聚苯乙烯-乙烯/丁烯-苯乙烯膜内的扩散行为[J]. 西安交通大学学报, 2019,53(2):170-178.

Water and Salt Diffusion Behavior of Sulfonated Poly (Styrene-Ethylene/Butylene-Styrene)Block Copolymer Membrane with Molecular Dynamic Simulation[J]. 2019, 53(2): 170-178.
纪松灿 1, 钱晓炜 1, 曾飞祥 1, 等. 利用分子动力学模拟水和盐在磺化聚苯乙烯-乙烯/丁烯-苯乙烯膜内的扩散行为[J]. 西安交通大学学报, 2019,53(2):170-178. DOI： 10.7652/xjtuxb201902023.

Water and Salt Diffusion Behavior of Sulfonated Poly (Styrene-Ethylene/Butylene-Styrene)Block Copolymer Membrane with Molecular Dynamic Simulation[J]. 2019, 53(2): 170-178. DOI： 10.7652/xjtuxb201902023.

摘要

为了深入探究磺化聚苯乙烯-乙烯/丁烯-苯乙烯(S-SEBS)膜脱盐机理

采用分子动力学(MD)模拟研究了S-SEBS膜的微观结构及水和盐在膜内的扩散行为

对比不同盐浓度条件下水分子和盐离子在膜内的扩散系数。研究结果发现

水分子和盐离子在膜内有特定的位置分布和不同的扩散性能。水分子在膜内亲水区聚集成团簇

当膜内含水率较高时

水分子在膜内易形成连续的纳米传递通道; Na

由于强静电吸引作用与磺酸根之间的距离较近

则由于静电排斥作用远离磺酸根。H

O、Cl

和Na

的扩散系数均随着料液浓度的增加而减小

并在同一体系下按H

O、Cl

和Na

顺序由大到小排列

这与水和盐的尺寸、电荷效应及膜的微观结构有关。盐离子在聚合物膜内以水合离子的形式存在

减小了自身在膜内的有效自由体积

增大了传质阻力

从而增大了S-SEBS膜对水分子和盐离子的扩散选择性

这对获得高盐截留率有至关重要的作用。

Abstract

To deeply reveal the mass transfer mechanism of water and salt in S-SEBS membrane for pervaporation(PV)desalination

a molecular dynamic simulation is conducted to research the micro-structure of S-SEBS membrane and the diffusion behaviors of water and salt ions in the membrane. The results show that water molecules and salt ions are endowed with specific distribution and different diffusion properties in the membrane

and water molecules aggregate into clusters in the hydrophilic region of the membrane. When the water content gets higher

water molecul

es easily serve as continuous nano-channels in the membrane. Na

is close to sulfonic acid groups due to the strong electrostatic attraction while Cl

is far away from sulfonic acid groups due to the electrostatic repulsion. The diffusion coefficients of H

and Na

decrease with the increasing salt concentration in an order from large to small in the same system

which is related to the size of water molecule and salt ions

charge effect and the micro-structure of the membrane. The hydration form of ions in the polymer membrane reduces the effective free volume and increases the mass transfer resistance

which enlarges the diffusion selectivity of S-SEBS membrane for water molecules and salt ions and thus contributes to the high salt rejection of the membrane in PV process.

关键词

Keywords

references

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