Unveiling the Interplay Between Diffusing CO2 and Ethanol Molecules in Champagne Wines by Classical Molecular Dynamics and 13C NMR Spectroscopy

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• 作者：David A. Bonhommeau ; Alexandre Perret ; Jean-Marc Nuzillard ; Clara Cilindre ; Thibaud Cours ; Alexander Alijah ; G茅rard Liger-Belair
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2014
• 出版时间：December 18, 2014
• 年：2014
• 卷：5
• 期：24
• 页码：4232-4237
• 全文大小：315K
• ISSN：1948-7185

文摘

The diffusion coefficients of carbon dioxide (CO₂) and ethanol (EtOH) in carbonated hydroalcoholic solutions and Champagne wines are evaluated as a function of temperature by classical molecular dynamics (MD) simulations and ¹³C NMR spectroscopy measurements. The excellent agreement between theoretical and experimental diffusion coefficients suggest that ethanol is the main molecule, apart from water, responsible for the value of the CO₂ diffusion coefficients in typical Champagne wines, a result that could likely be extended to most sparkling wines with alike ethanol concentrations. CO₂ and EtOH hydrodynamical radii deduced from viscometry measurements by applying the Stokes鈥揈instein relationship are found to be mostly constant and in close agreement with MD predictions. The reliability of our approach should be of interest to physical chemists aiming to model transport phenomena in supersaturated aqueous solutions or water/alcohol mixtures.

Keywords:

carbon dioxide; ethanol; diffusion; classical molecular dynamics; NMR spectroscopy; Champagne wines