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

Fuoco, Alessio and Galier, Sylvain and Roux-de Balmann, Hélène and De Luca, Giorgio Correlation between Computed Ion Hydration Properties and Experimental Values of Sugar Transfer through Nanofiltration and Ion Exchange Membranes in Presence of Electrolyte. (2018) Computation, 6 (3). 1-11. ISSN 2079-3197

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Official URL: https://doi.org/10.3390/computation6030042

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

Item Type:Article
HAL Id:hal-01959201
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UPS (FRANCE)
Other partners > Università della Calabria (ITALY)
Laboratory name:
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Deposited By: Loetitia MOYA
Deposited On:18 Dec 2018 14:18

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