Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 122, Issue 5, Pages 1655-1661Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.7b10469
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Funding
- National Natural Science Fundation of China [21673092, 21533003]
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Carbonated beverages are widely enjoyed in spare time, yet there remain many physical and chemical processes clouded at the molecular level. In this report, we employ molecular dynamics simulations to estimate the diffusion coefficients Of CO2 and the molecular origin of its variations in three model systems with characteristic features of champagnes, sugar-based cola drinks, and club sodas. The computed diffusion coefficients of CO2 are in good Agreement with experimental data. Analyses of hydrogen bonding and the solvent's structural and dynamic properties reveal that the change of CO2 diffusion coefficient is closely associated with the diffusiorial behavior of the solvent water itself, as a result of changes in the number and strength of hydrogen bonding interactions among the species and solvent.
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