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Computation 2018, 6(3), 42; https://doi.org/10.3390/computation6030042

Correlation between Computed Ion Hydration Properties and Experimental Values of Sugar Transfer through Nanofiltration and Ion Exchange Membranes in Presence of Electrolyte

1
Laboratoire de Génie Chimique, Université de Toulouse, CNRS, INPT, UPS, F-31062 Toulouse CEDEX 09, France
2
Institute on Membrane Technology, ITM-CNR, Via P. Bucci 17/C, Rende (CS) 87036, Italy
3
Department of Environmental Engineering and Land and Chemical Engineering, University of Calabria Via P. Bucci, cubo 44/A, 87036 Rende (CS), Italy
*
Author to whom correspondence should be addressed.
Received: 16 July 2018 / Revised: 23 July 2018 / Accepted: 26 July 2018 / Published: 27 July 2018
(This article belongs to the Section Computational Engineering)
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Abstract

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. View Full-Text
Keywords: Ab initio modeling; ion properties; sugar transfer; nanofiltration; electrodialysis Ab initio modeling; ion properties; sugar transfer; nanofiltration; electrodialysis
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Fuoco, A.; Galier, S.; Roux-de Balmann, H.; De Luca, G. Correlation between Computed Ion Hydration Properties and Experimental Values of Sugar Transfer through Nanofiltration and Ion Exchange Membranes in Presence of Electrolyte. Computation 2018, 6, 42.

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