Densities, Viscosities, Thermal Expansivities, and Isothermal Compressibilities of Carbonated Hydroalcoholic Solutions for Applications in Sparkling Beverages

• Published in: The journal of physical chemistry. B Vol. 126; no. 48; pp. 10194 - 10205
• Main Authors: Bonhommeau, David A., Angot, Marie, Cilindre, Clara, Ahmed Khaireh, Mohamed, Liger-Belair, Gérard
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 08.12.2022
• Subjects: B: Liquids; Chemical and Dynamical Processes in Solution; Chemical Sciences
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/acs.jpcb.2c07009

Densities, viscosities, isothermal compressibilities, and thermal expansivities of carbonated hydroalcoholic solutions relevant for sparkling beverages are evaluated by molecular dynamics simulations as a function of temperature and alcoholic degree. They are compared with available experimental data, among which new measurements of densities and viscosities are performed in that respect. The OPC water model seems to yield the most accurate results, and the choice of CO2 model has little influence on the results. Theoretical densities obtained with the OPC model typically deviate by ∼2 kg m–3 from experimental data. At low alcoholic degrees (<9% EtOH vol), experimental viscosities lie in between theoretical values derived from the Stokes–Einstein formula and the calculation of transverse current autocorrelation functions, but at higher alcoholic degrees (≥9% EtOH vol), the Stokes–Einstein relation leads to viscosities in quantitative agreement with experiments. Isothermal compressibilities estimated with a fluctuation formula roughly extend from 0.40 to 0.49 GPa–1 in close agreement with the experimental range of values. However, thermal expansivities are found to significantly overestimate experimental data, a behavior that is partly attributed to the low temperature of maximum density of the OPC model. Despite this discrepancy, our molecular model seems to be suitable for describing several transport and thermodynamic properties of carbonated hydroalcoholic solutions. It could therefore serve as a starting point to build more realistic models for carbonated beverages, from fizzy drinks to sparkling wines.