Interactions of Organics within Hydrated Selective Layer of Reverse Osmosis Desalination Membrane: A Combined Experimental and Computational Study

被引:22
|
作者
Ghoufi, Aziz [1 ]
Drazevic, Emil [2 ,4 ]
Szymczyk, Anthony [3 ]
机构
[1] Univ Rennes 1, Inst Phys Rennes, UMR CNRS 6251, 263 Ave Gen Leclerc,CS 74205, F-35042 Rennes, France
[2] Fac Chem Engn & Technol, Dept Phys Chem, Marulicev Trg 19, Zagreb 10000, Croatia
[3] Univ Rennes 1, Inst Sci Chim Rennes, UMR CNRS 6226, 263 Ave Gen Leclerc,CS 74205, F-35042 Rennes, France
[4] Aarhus Univ, Dept Engn, Hangovej 2, DK-8200 Aarhus, Denmark
关键词
POLYAMIDE COMPOSITE MEMBRANES; NANOFILTRATION MEMBRANES; WATER; REJECTION; SIMULATION; TRANSPORT; DYNAMICS; REMOVAL; SOLUTES; MICROPOLLUTANTS;
D O I
10.1021/acs.est.6b05153
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
In this work we have examined a computational approach in predicting the interactions between uncharged organic solutes and polyamide membranes. We used three model organic molecules with identical molecular weights (100.1 g/mol), 4-aminopiperidine, 3,3-dimethyl-2-butanone (pinacolone) and methylisobutyl ketone for which we obtained experimental data on partitioning, diffusion and separation on a typical seawater reverse osmosis (RO) membrane. The interaction energy between the solutes and the membrane phase (fully aromatic polyamide) was computed from molecular dynamics (MD) simulations and the resulting sequence was found to correlate well with the experimental rejections and sorption data. Sorption of the different organic solutes within the membrane skin layer determined from attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) nicely agreed with interaction energies computed from molecular simulations. Qualitative information about solute diffusivity inside the membrane was also extracted from MD simulations while ATR-FTIR experiments indicated strongly hindered diffusion with diffusion coefficients in the membrane about 10(-15) m(2)/s. The computational approach presented here could be a first step toward predicting rejections trends of, for example, hormones and pharmaceuticals by RO dense membranes.
引用
收藏
页码:2714 / 2719
页数:6
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