聚酰胺反渗透膜的分子动力学模拟研究进展

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

摘要/Abstract

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

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

中图分类号:

O484

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.

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

参考文献

[1] KIM H,ABEYSIRIGUNAWARDEN S C,CHEN K,et al. Protein-guided RNA dynamics during early ribosome assembly[J]. Nature,2014,506(7488):334-338.
[2] COHENTANUGI D,GROSSMAN J C. Water desalination across nanoporous graphene[J]. Nano Lett.,2012,12(7):3602-3608.
[3] 由涛,陈龙祥,张庆文,等. 分子模拟方法在渗透汽化膜研究中的应用进展[J]. 化工进展,2009,28(8):1302-1306. YOU T,CHEN L X,ZHANG Q W,et al. Progress in the molecular simulation for pervaporation membrane[J]. Chemical Industry and Engineering Progress,2009,28(8):1302-1306.
[4] KOTELYANSKⅡ M J,WAGNER N J,PAULAITIS M E. Atomistic simulation of water and salt transport in the reverse osmosis membrane FT-30[J]. J. Membr. Sci.,1998,139(1):1-16.
[5] HARDER E,WALTERS D E,BODNAR Y D,et al. Molecular dynamics study of a polymeric reverse osmosis membrane[J]. J. Phy. Chem. B,2009,113(30):10177-10182.
[6] HUGHES Z E,GALE J D. A computational investigation of the properties of a reverse osmosis membrane[J]. J. Mater. Chem.,2010,20(36):7788-7799.
[7] JIN Y,LIANG S,WU Z,et al. Simulating the growth process of aromatic polyamide layer by monomer concentration controlling method[J]. Appl. Surf. Sci.,2014,314(24):286-291.
[8] CORONELL O,MARIÑAS B J,ZHANG X,et al. Quantification of functional groups and modeling of their ionization behavior in the active layer of FT30 RO membrane[J]. Environ. Sci. Technol.,2008,42(14):5260-5266.
[9] ZHANG X,CAHILL D G,CORONELL O,et al. Absorption of water in the active layer of reverse osmosis membranes[J]. J. Membr. Sci.,2009,331(1/2):143-151.
[10] LEE J,DOHERTY C M,HILL A J,et al. Water vapor sorption and free volume in the aromatic polyamide layer of reverse osmosis membranes[J]. J. Membr. Sci.,2013,s425/426(2):217-226.
[11] KIM S H,KWAK S Y,SUZUKI T. Positron annihilation spectroscopic evidence to demonstrate the flux-enhancement mechanism in morphology-controlled thin-film-composite(TFC) membrane[J]. Environ. Sci. Technol.,2005,39(6):1764-1770.
[12] CORONELL O,MARIÑAS B J,CAHILL D G. Depth heterogeneity of fully aromatic polyamide active layers in reverse osmosis and nanofiltration membranes[J]. Environ. Sci. Technol.,2011,45(10):4513-4520.
[13] NGUYEN T D,CHAN K,MATSUURA T,et al. Viscoelastic and statistical thermodynamic approach to the study of the structure of polymer film casting solutions for making RO/UF membranes[J]. Ind. Eng. Chem. Prod. Res. Dev.,1985,24(4):655-665.
[14] MARUF S H,AHN D U,GREENBERG A R,et al. Glass transition behaviors of interfacially polymerized polyamide barrier layers on thin film composite membranes via nano-thermal analysis[J]. Polymer,2011,52(12):2643-2649.
[15] FREGER V. Swelling and morphology of the skin layer of polyamide composite membranes:an atomic force microscopy study[J]. Environ. Sci. Technol.,2004,38(11):3168-3175.
[16] HIROSE M,MINAMIZAKI Y,KAMIYAMA Y. The relationship between polymer molecular structure of RO membrane skin layers and their RO performances[J]. J. Membr. Sci.,1997,123(2):151-156.
[17] DING M,GHOUFI A,SZYMCZYK A. Molecular simulations of polyamide reverse osmosis membranes[J]. Desalination,2014,343(12):48-53.
[18] KOLEV V,FREGER V. Hydration,porosity and water dynamics in the polyamide layer ofreverse osmosis membranes:a molecular dynamics study[J]. Polymer,2014,55(6):1420-1426.
[19] WEI T,ZHANG L,ZHAO H Y,et al. Aromatic polyamide reverse osmosis membrane:an atomistic molecular dynamic simulation[J]. J. Phys. Chem. B,2016,120(39):10311-10318.
[20] NADLER R,SREBNIK S. Molecular simulation of polyamide synthesis by interfacial polymerization[J]. J. Membr. Sci.,2008,315(1):100-105.
[21] LIYANA-ARACHCHI T P,STURNFIELD J F,COLINA C M. Ultrathin mLBL polyamide membranes:insights from atomistic molecular simulations[J]. J. Phys. Chem. B,2016,120(35):9484-9494.
[22] GU J E,LEE S,STAFFORD C M,et al. Molecular layer-by-layer assembled thin-film composite membranes for water desalination[J]. Adv. Mater.,2013,25(34):4778-4782.
[23] DING M,SZYMCZYK A,GOUJON F,et al. Structure and dynamics of water confined in a polyamide reverse-osmosis membrane:a molecular-simulation study[J]. J. Membr. Sci.,2014,458:236-244.
[24] LUO Y,HARDER E,FAIBISH R S,et al. Computer simulations of water flux and salt permeability of the reverse osmosis FT-30 aromatic polyamide membrane[J]. J. Membr. Sci.,2011,384(1):1-9.
[25] XIANG Y,LIU Y,MI B,et al. Hydrated polyamide membrane and its interaction with alginate:a molecular dynamics study[J]. Langmuir,2013,29(37):11600-11608.
[26] ARAKI T,CRUZSILVA R,TEJIMA S,et al. Molecular dynamics study of CNT/polyamide RO membranes:polymerization,structure,and hydration[J]. ACS Appl. Mater. Interfaces,2015,7(44):24566-24575.
[27] MO Y,TIRAFERRI A,YIP N Y,et al. Improved antifouling properties of polyamide nanofiltration membranes by reducing the density of surface carboxyl groups[J]. Environ. Sci. Technol.,2012,46(24):13253-13261.
[28] CORONELL O,GONZÁLEZ M I,MARIÑAS B J,et al. Ionization behavior,stoichiometry of association,and accessibility of functional groups in the active layers of reverse osmosis and nanofiltration membranes[J]. Environ. Sci. Technol.,2010,44(17):6808-6814.
[29] IGNATOV I,MOSIN O V. Structural mathematical models describing water clusters[J]. Nanotechnology Research and Practice,2014,3(3):141-158.
[30] BASON S,KAUFMAN Y,FREGER V. Analysis of ion transport in nanofiltration using phenomenological coefficients and structural characteristics[J]. J. Phys. Chem. B,2010,114(10):3510-3517.
[31] GAO W,SHE F,ZHANG J,et al. Understanding water and ion transport behaviour and permeability through poly(amide) thin film composite membrane[J]. J. Membr. Sci.,2015,487:32-39.
[32] ABASCAL J L F,VEGA C. A general purpose model for the condensed phases of water:TIP4P/2005[J]. J. Chem. Phys.,2005,123(23):234505-234516.
[33] SHEN M,KETEN S,LUEPTOW R M. Rejection mechanisms for contaminants in polyamide reverse osmosis membranes[J]. J. Membr. Sci.,2016,509:36-47.
[34] SHEN M,KETEN S,LUEPTOW R M. Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations[J]. J. Membr. Sci.,2016,506:95-108.
[35] HUGHES Z E,GALE J D. Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane[J]. J. Mater. Chem.,2011,22(22):175-184.
[36] 李亚娟,杨庆峰. 反渗透膜有机污染的研究进展[J]. 化工进展,2009,28(8):1458-1463. LI Y J,YANG Q F. Research advances in organic fouling of reverse osmosis membrane[J]. Chemical Industry and Engineering Progress,2009,28(8):1458-1463.
[37] ZHANG L,SHI G Z,QIU S,et al. Preparation of high-flux thin film nanocomposite reverse osmosis membranes by incorporating functionalized multi-walled carbon nanotubes[J]. Desalin. Water Treat.,2011,34(1/2/3):19-24.
[38] DONG H,ZHAO L,ZHANG L,et al. High-flux reverse osmosis membranes incorporated with NaY zeolite nanoparticles for brackish water desalination[J]. J. Membr. Sci.,2015,476:373-383.
[39] DONG H,WU L G,ZHANG L,et al. Clay nanosheets as charged filler materials for high-performance and fouling-resistant thin film nanocomposite membranes[J]. J. Membr. Sci.,2015,494:92-103.
[40] ZHAO H Y,QIU S,WU L G,et al. Improving the performance of polyamide reverse osmosis membrane by incorporation of modified multi-walled carbon nanotubes[J]. J. Membr. Sci.,2014,450:249-256.
[41] MCGAUGHEY G B,GAGNÉ M,RAPPÉ A K. π-Stacking interactions:alive and well in proteins[J]. J. Biol. Chem.,1998,273(25):15458-15463.
[42] CHEN T,PITERA J W. Computational modeling of novel reverse osmosis membrane materials:structure and transport[J]. Polymer Preprints,2010,51(1):10.