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Osmotic pressure and transport coefficient in ultrafiltration: A Monte Carlo study using quantum surface charges

Petrosino, Francesco and Hallez, Yannick and De Luca, Giorgio and Curcio, Stefano Osmotic pressure and transport coefficient in ultrafiltration: A Monte Carlo study using quantum surface charges. (2020) Chemical Engineering Science, 224. 115762. ISSN 0009-2509

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Official URL: https://doi.org/10.1016/j.ces.2020.115762


The calculation of the Osmotic Pressure and the Diffusion Coefficient, characterizing the cake layer developing during the Ultrafiltration (UF) of Bovine Serum Albumin (BSA), through a Multiscale Model based on Quantum Mechanics (QM) and Monte Carlo methods (MC) was the aim of this work. From the ab-initio results described in previous works, the distribution of the BSA surface charges was used. A home-made Metropolis MC algorithm, aimed at simulating the formation of BSA loose or concentrated layers during membrane operations, was also implemented. In such a MC algorithm, a DLVO energy calculation methodology of the adsorbed system was developed. Different MC simulations and Hypernetted Chain theory (HNC) calculations were performed so to determine both the Osmotic Pressure and the Diffusion Coefficient of BSA according to the Chun and Bowen approach, thus allowing a comparison between the calculated values of osmotic pressure and a set of experimental data taken from the literature. Such a comparison showed a good agreement between the simulated and the experimental results.

Item Type:Article
HAL Id:hal-02863893
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Consiglio Nazionale delle Ricerche - CNR (ITALY)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Università della Calabria (ITALY)
Laboratory name:
Deposited On:10 Jun 2020 14:36

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