Molecular dynamic simulation of polyamide reverse osmosis membrane

doi:10.16085/j.issn.1000-6613.2017-0460

Abstract

Abstract: The aromatic polyamide(PA)composite membrane,which is the most successful commercial reverse osmosis(RO) membrane,has been widely used in the field of water treatment. The thorough analysis of PA membrane is helpful to innovate the design of substitute membrane. Molecular dynamics(MD)simulation is an effective tool to investigate the microscopic structure and molecular behavior of the materials,and can be used to study the polymerization,structure and performances of PA membrane. Based on the summary of the physicochemical properties of polyamide RO membrane,this paper reviews the progress of MD simulation study on PA RO membrane,including the polymerization mechanism,molecular structure,diffusion of water and solute inside the membrane and the mechanism of membrane fouling. Due to the limitations in research scale and subjects,it is difficult for MD simulation to resolve the issues of structure analysis in macroscopic level and the ionization equilibrium in PA membrane. Therefore,we propose to combine MD simulation with other experimental test and simulation methods for the PA membrane study.

Key words: polyamide, reverse osmosis membrane, molecular simulation

摘要： 芳香聚酰胺（PA）复合膜是目前最成功的商业化反渗透膜，被广泛应用于海水淡化等水处理领域。分子动力学（MD）模拟是研究PA膜微观结构和分子行为的重要手段，能够从分子尺度解析PA膜的聚合、结构和性能。本文在总结PA膜物化性质的基础上，介绍了MD模拟在PA膜聚合机理、分子结构、膜内水和溶质传递行为及膜污染机理等方面的研究进展。通过对现有研究分析发现，MD模拟在研究尺度和对象上存在一定的局限性：难以解决PA膜的宏观结构解析和电荷平衡等问题。基于MD模拟技术的最新发展，提出了MD模拟与实验测试和其他模拟方法的结合将是PA膜研究的重要发展方向之一。

关键词: 聚酰胺, 反渗透膜, 分子模拟

CLC Number:

O484

ZHAO Haiyang, ZHANG Lin. Molecular dynamic simulation of polyamide reverse osmosis membrane[J]. Chemical Industry and Engineering Progress, 2017, 36(12): 4319-4328.

赵海洋, 张林. 聚酰胺反渗透膜的分子动力学模拟研究进展[J]. 化工进展, 2017, 36(12): 4319-4328.

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