期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 16, 期 8, 页码 5279-5286出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00450
关键词
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资金
- European Union [ERC-2014-AdG-670227/VARMET]
- Swiss National Science Foundation
Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of the constant chemical potential molecular dynamics (C mu MD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.
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