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Molecular dynamics simulation of diffusion process of polyamide composite forward osmosis membrane

Authors： NIE Yuqi，XIE Chaoxin，WANG Yi，YAO Zhikan，HUANG Zhengyu，GUO Hao，XIAO Shuning

Units： 1. Army Logistic University of PLA，Chongqing 401331，China 2.State Key Lab of NBC Protection for Civilian, Beijing 102205, China 3.Zhe Jiang University, College of Chemical and Biological Engineering, Hangzhou 310027, China

KeyWords： Forward osmosis membrane；molecular simulation；free volume

ClassificationCode：TQ 018

year,volume(issue):pagination： 2021,41(5):60-64

Abstract：

The low water permeability of polyamide composite forward osmosis membrane limits its larger-scale applications. The introduction of nano-materials in both active layer and support layer is an important way to mitigate this issue. In this work, the Materials Studio (MS) software was applied to simulate the diffusion process of water molecules and salt ions in polyamide composite forward osmosis membrane. The results indicated that the diffusion coefficients and free volume of the active layer were smaller than those of the polysulfone support layer. The structure of the active layer with lower free volume was the main factor limited the forward osmosis membrane water permeability. Therefore, the forward osmosis membrane water permeability can be improved by adding nano-materials into the active layer increasing the active layer molecules free volume.

Funds：

重庆市重大科技攻关项目资助，项目号：cstc2012gg-sfgc00002，2013 年重庆高校创新团队建设计划资助项目，项目号：KJTD201340

AuthorIntro：

谢朝新（1968-），男，博士，教授，主要从事环境工程教学科研工作。E-mail：a86909304@163.com

Reference：

[1] 李刚,李雪梅,王铎,等.正渗透膜技术及其应用[J].化工进展,2010,29(08):1388-1398.
[2] 张梦轲.正渗透过程浓差极化量化分析及缓解对策研究[D].天津大学,2016
[3] Baoxia Mi,Menachem Elimelech. Chemical and physical aspects of organic fouling of forward osmosis membranes[J]. Journal of Membrane Science,2008,320(1).
[4] Hancock Nathan T,Cath Tzahi Y.Solute coupled diffusion in osmotically driven membrane processes.[J]. Environmental science & technology,2009,43(17).
[5] 刘清芝.反渗透膜及水溶液内扩散过程的分子模拟研究[D].中国海洋大学,2007.
[6] 张少峰,张伟雪,杜亚威.硼酸、硼酸盐及其络合物在反渗透膜内扩散过程的分子模拟[J].化工进展,2019,38(07):3038-3045.
[7] M.Shen, S. Keten, R. M. Lueptow, Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations, Journal of Membrane Science, 506 (2016) 95-108.
[8] M. Ding, A. Ghoufi, A. Szymczyk. Molecular simulations of polyamide reverse osmosis membranes, Desalination, 343 (2014) 48-53.
[9] 孙娜,王铎,汪锰.正渗透膜材料及其制备方法的研究进展[J].材料导报,2019,33(17):2966-2975+2996.
[10] 王建琴. 聚砜膜的制备及其性能研究[D].浙江大学,2006.
[11] M.J. Kotelyanskii,N.J. Wagner,M.E.Paulaitis. Atomistic simulation of water and salt transport in the reverse osmosis membrane FT-30[J]. Journal of Membrane Science,1998,139(1).
[12] J. Reinhold,T. Veltzke,B. Wells,et al.Molecular dynamics simulations on scattering of single Ar, N 2 , and CO 2 molecules on realistic surfaces[J]. Computers and Fluids,2014,97.
[13] Harder Edward,Walters D Eric,Bodnar Yaroslav D,et al.Molecular dynamics study of a polymeric reverse osmosis membrane.[J]. The journal of physical chemistry. B,2009,113(30).
[14] Rolf Lustig.Direct molecular NVT simulation of the isobaric heat capacity, speed of sound and Joule–Thomson coefficient[J]. Molecular Simulation,2011,37(6).
[15] Albert Libchaber.From Biology to Physics and Back: The Problem of Brownian Movement[J]. Annual Review of Condensed Matter Physics,2019,10.
[16] Lin Lin,Rene Lopez,Guy Z. Ramon,et al.Investigating the void structure of the polyamide active layers of thin-film composite membranes[J]. Journal of Membrane Science,2016,497.
[17] H.F.Ridgway, J. Orbell, S.Gray.Molecular simulations of polyamide membrane materials used in desalination and water reuse applications: Recent developments and future prospects, Journal of Membrane Science, 524 (2017) 436-448.
[18] Vesselin Kolev,Viatcheslav Freger.Hydration, porosity and water dynamics in the polyamide layer of reverse osmosis membranes: A molecular dynamics study[J]. Polymer,2014,55(6).
[19] Weimin Gao,Fenghua She,Juan Zhang,et al.Dumée,Li He,Peter D. Hodgson,Lingxue Kong. Understanding water and ion transport behaviour and permeability through poly(amide) thin film composite membrane[J]. Journal of Membrane Science,2015,487.
[20] 朱娜娜,高会元.杂化聚酰亚胺膜对CO2/N2气体渗透性能的模拟[J].膜科学与技术,2016,36(06):47-52.
[21] Araki Takumi,Cruz-Silva Rodolfo,Tejima Syogo,et al.Molecular Dynamics Study of Carbon Nanotubes/Polyamide Reverse Osmosis Membranes: Polymerization, Structure, and Hydration.[J]. ACS applied materials & interfaces,2015,7(44).
[22] Zhao Zhang,Guodong Kang,Haijun Yu,et al.From reverse osmosis to nanofiltration: Precise control of the pore size and charge of polyamide membranes via interfacial polymerization[J]. Desalination,2019,466.
[23] Yi Wang,Zhendong Fang,Chaoxin Xie,et al.Dopamine Incorporated Forward Osmosis Membranes with High Structural Stability and Chlorine Resistance[J]. Processes,2018,6(9).
[24] Palach Kedchaikulrat,Ivo F.J. Vankelecom,Kajornsak Faungnawakij,et al.Effects of colloidal TiO 2 and additives on the interfacial polymerization of thin film nanocomposite membranes[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects,2020,601.
[25] Limei Jin,Zhongying Wang,Sunxiang Zheng,et al.Polyamide-crosslinked graphene oxide membrane for forward osmosis[J]. Journal of Membrane Science,2018,545.
[26] Yi Wang,Xingya Li,Shuaifei Zhao ,et al.Thin-Film Composite Membrane with Interlayer Decorated Metal–Organic Framework UiO-66 toward Enhanced Forward Osmosis Performance[J]. Industrial & Engineering Chemistry Research,2018.

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