文献类型：期刊文献

英文题名：Insights into the nanofiltration separation mechanism of monosaccharides by molecular dynamics simulation

作者：Yao, Lei[1,2];Qin, Zhen[1,2];Chen, Qiming[1,2];Zhao, Mengyao[1,2];Zhao, Hefei[3];Ahmad, Waheed[1,2];Fan, Liqiang[1,2];Zhao, Liming[1,2]

机构：[1]East China Univ Sci & Technol, R&D Ctr Separat & Extract Technol Fermentat Ind, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[2]Shanghai Collaborat Innovat Ctr Biomfg Technol SC, Shanghai 200237, Peoples R China;[3]Univ Nebraska, Food Proc Ctr, Dept Food Sci & Technol, Lincoln, NE 68588 USA

年份：2018

卷号：205

起止页码：48

外文期刊名：SEPARATION AND PURIFICATION TECHNOLOGY

收录：;EI(收录号：20182105216990);WOS:【SCI-EXPANDED(收录号:WOS:000441650000005)】；

基金：This work is financially supported by the National Natural Science Foundation of China (No. 31371725), The National Key Research and Development Program of China (2017YFB0309302) and "Shu Guang" project of Shanghai Municipal Education Commission and Shanghai Education Development Foundation (15SG28).

语种：英文

外文关键词：Monosaccharide; Nanofiltration; Molecular dynamics simulation; Diffusion coefficient; Interaction energy

摘要：Molecular dynamics simulation has been widely used in the membrane separation techniques. In order to further reveal the mechanism of nanofiltration separation of monosaccharides, molecular dynamics method was used to simulate the diffusion process of eight monosaccharides in the aromatic polyamide nanofiltration membrane. Furthermore, the interaction energy between membrane material and monosaccharides was also investigated. Simulation results showed that the interaction force between monosaccharides and membrane material was in the order of sorbose > fructose > glucose > mannose > galactose, and ribose > xylose > arabinose. The diffusion coefficient of eight monosaccharides inside the membrane was in the order of sorbose > galactose > glucose > mannose > fructose > ribose > xylose > arabinose. Within the same experimental conditions, the rejection rate sequences of eight monosaccharides were in the order of: fructose > mannose > glucose > galactose > sorbose > arabinose > xylose > ribose. This finding indicated that solute radius has a clear effect on solute retention. The diffusion ability of solute molecules and the interaction with membrane material also influence the separation of monosaccharides through nanofiltration. A strong interaction force outside the membrane enables many monosaccharide molecules to be adsorbed in the surface of membrane and then driven into the membrane pores which can contribute to the reduction of rejection. Rejection rates were negatively related to the diffusion coefficient of monosaccharides inside the membrane. Monosaccharides can easily pass through the membrane pores under high diffusion ability, thus leading to low rejection rates of monosaccharides.