Unveiling
the Interplay Between Diffusing CO<sub>2</sub> and Ethanol Molecules
in Champagne Wines by Classical Molecular
Dynamics and <sup>13</sup>C NMR Spectroscopy
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Abstract
The
diffusion coefficients of carbon dioxide (CO<sub>2</sub>) and
ethanol (EtOH) in carbonated hydroalcoholic solutions and Champagne
wines are evaluated as a function of temperature by classical molecular
dynamics (MD) simulations and <sup>13</sup>C 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 CO<sub>2</sub> diffusion coefficients
in typical Champagne wines, a result that could likely be extended
to most sparkling wines with alike ethanol concentrations. CO<sub>2</sub> and EtOH hydrodynamical radii deduced from viscometry measurements
by applying the Stokes–Einstein 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