文章基本信息

标题：Correlation between Computed Ion Hydration Properties and Experimental Values of Sugar Transfer through Nanofiltration and Ion Exchange Membranes in Presence of Electrolyte
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作者：Alessio Fuoco ; Sylvain Galier ; Hélène Roux-de Balmann 等
期刊名称：Computation
电子版ISSN：2079-3197
出版年度：2018
卷号：6
期号：3
页码：42-52
DOI：10.3390/computation6030042
出版社：MDPI Publishing
摘要：The widespread use of nanofiltration and electrodialysis membrane processes is slowed down by the difficulties in predicting the membrane performances for treating streams of variable ionic compositions. Correlations between ion hydration properties and solute transfer can help to overcome this drawback. This research aims to investigate the correlation between theoretically evaluated hydration properties of major ions in solution and experimental values of neutral organic solute fluxes. In particular, ion hydration energies, coordination and hydration number and the average ion-water distance of Na , Ca2 , Mg2 , Cl− and SO42− were calculated at a high quantum mechanics level and compared with experimental sugar fluxes previously reported. The properties computed by simple and not computationally expensive models were validated with information from the literature. This work discusses the correlation between the hydration energies of ions and fluxes of three saccharides, measured through nanofiltration and ionic-exchange membranes. In nanofiltration, the sugar flux increases with the presence of ions of increasing hydration energy. Instead, inverse linear correlations were found between the hydration energy and the sugar fluxes through ion exchange membranes. Finally, an empirical model is proposed for a rough evaluation of the variation in sugar fluxes as function of hydration energy for the ion exchange membranes in diffusion experiments.
关键词：Ab initio modeling; ion properties; sugar transfer; nanofiltration; electrodialysis Ab initio modeling ; ion properties ; sugar transfer ; nanofiltration ; electrodialysis