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- W2022072508 abstract "The microscopic origin of the interface potential calculated from computer simulations is elucidated by considering a simple model of molecules near an interface. The model posits that molecules are isotropically oriented and their charge density is Gaussian distributed. Molecules that have a charge density that is more negative toward their interior tend to give rise to a negative interface potential relative to the gaseous phase, while charge densities more positive toward their interior give rise to a positive interface potential. The interface potential for the model is compared to the interface potential computed from molecular dynamics simulations of the nonpolar vacuum-methane system and the polar vacuum-water interface system. The computed vacuum-methane interface potential from a molecular dynamics simulation (−220 mV) is captured with quantitative precision by the model. For the vacuum-water interface system, the model predicts a potential of −400 mV compared to −510 mV, calculated from a molecular dynamics simulation. The physical implications of this isotropic contribution to the interface potential is examined using the example of ion solvation in liquid methane." @default.
- W2022072508 created "2016-06-24" @default.
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- W2022072508 date "2008-12-17" @default.
- W2022072508 modified "2023-10-16" @default.
- W2022072508 title "On the origin of the electrostatic potential difference at a liquid-vacuum interface" @default.
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- W2022072508 doi "https://doi.org/10.1063/1.3027513" @default.
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