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Article

Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations

Université de Reims Champagne-Ardenne, CNRS, GSMA UMR 7331, 51097 Reims, France
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Academic Editor: Chojiro Kojima
Molecules 2021, 26(6), 1711; https://doi.org/10.3390/molecules26061711
Received: 16 February 2021 / Revised: 12 March 2021 / Accepted: 16 March 2021 / Published: 19 March 2021
The diffusion of carbon dioxide (CO2) and ethanol (EtOH) is a fundamental transport process behind the formation and growth of CO2 bubbles in sparkling beverages and the release of organoleptic compounds at the liquid free surface. In the present study, CO2 and EtOH diffusion coefficients are computed from molecular dynamics (MD) simulations and compared with experimental values derived from the Stokes-Einstein (SE) relation on the basis of viscometry experiments and hydrodynamic radii deduced from former nuclear magnetic resonance (NMR) measurements. These diffusion coefficients steadily increase with temperature and decrease as the concentration of ethanol rises. The agreement between theory and experiment is suitable for CO2. Theoretical EtOH diffusion coefficients tend to overestimate slightly experimental values, although the agreement can be improved by changing the hydrodynamic radius used to evaluate experimental diffusion coefficients. This apparent disagreement should not rely on limitations of the MD simulations nor on the approximations made to evaluate theoretical diffusion coefficients. Improvement of the molecular models, as well as additional NMR measurements on sparkling beverages at several temperatures and ethanol concentrations, would help solve this issue. View Full-Text
Keywords: ethanol; carbon dioxide; diffusion; molecular dynamics; viscometry ethanol; carbon dioxide; diffusion; molecular dynamics; viscometry
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MDPI and ACS Style

Ahmed Khaireh, M.; Angot, M.; Cilindre, C.; Liger-Belair, G.; Bonhommeau, D.A. Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations. Molecules 2021, 26, 1711. https://doi.org/10.3390/molecules26061711

AMA Style

Ahmed Khaireh M, Angot M, Cilindre C, Liger-Belair G, Bonhommeau DA. Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations. Molecules. 2021; 26(6):1711. https://doi.org/10.3390/molecules26061711

Chicago/Turabian Style

Ahmed Khaireh, Mohamed, Marie Angot, Clara Cilindre, Gérard Liger-Belair, and David A. Bonhommeau 2021. "Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations" Molecules 26, no. 6: 1711. https://doi.org/10.3390/molecules26061711

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