Matches in SemOpenAlex for { <https://semopenalex.org/work/W2030669930> ?p ?o ?g. }
- W2030669930 endingPage "6733" @default.
- W2030669930 startingPage "6720" @default.
- W2030669930 abstract "With the objective of improving the effective pair potentials for water, we develop a potential model that employs diffuse charges, in addition to the usual point charges, on the oxygen and hydrogen atoms, to account for charge penetration effects. The potential has better transferability from the liquid to gaseous phases since, unlike many existing models, it does not require an enhanced dipole moment. As a result it accurately reproduces the structural and thermodynamic properties of water over a wide range of conditions. Moreover, by allowing for electronic polarization when evaluating the total dipole moment of the simulated fluid, the model leads to the correct value of the dielectric constant for virtually any state point. At room temperature the calculation produces an average dipole moment of 3.09 D, in accord with recent theoretical and experimental evaluations. This supports the idea that induction effects in water are more important than previously expected." @default.
- W2030669930 created "2016-06-24" @default.
- W2030669930 creator A5014294873 @default.
- W2030669930 creator A5019847352 @default.
- W2030669930 date "2001-04-15" @default.
- W2030669930 modified "2023-10-14" @default.
- W2030669930 title "How to build a better pair potential for water" @default.
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