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Toward In Silico Prediction of CO₂ Diffusion in Champagne Wines.

ABSTRACT: Carbon dioxide diffusion is the main physical process behind the formation and growth of bubbles in sparkling wines, especially champagne wines. By approximating brut-labeled champagnes as carbonated hydroalcoholic solutions, molecular dynamics (MD) simulations are carried out with six rigid water models and three CO₂ models to evaluate CO₂ diffusion coefficients. MD simulations are little sensitive to the CO₂ model but proper water modeling is essential to reproduce experimental measurements. A satisfactory agreement with nuclear magnetic resonance (NMR) data is only reached at all temperatures for simulations based on the OPC and TIP4P/2005 water models; the similar efficiency of these two models is attributed to their common properties such as low mixtur

SUBMITTER: Ahmed Khaireh M

PROVIDER: S-EPMC8153942 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Toward In Silico Prediction of CO₂ Diffusion in Champagne Wines.

OmicsDI is part of the ELIXIR infrastructure

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Dataset Information

Toward In Silico Prediction of CO2 Diffusion in Champagne Wines.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Toward In Silico Prediction of CO₂ Diffusion in Champagne Wines.