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- W190799174 abstract "In this work, the effect of induced polarization in molecular dynamics simulations of liquidsand solutions is explored. We developed a Drude polarizable model for liquid hydrogen sulfide(H₂S). The calculated thermodynamic properties for this model are in good agreementwith experiment over the temperature range 212–298 K. This model is also accurate foraqueous solutions of H₂S, including the hydration free energy and diffusion coefficient.The interfacial properties of water under H₂S(g), including free energy profile and surfacetension, indicate that H₂S is a powerful surfactant. To explore more sophisticated computationalmodels, the performance of Drude model in the prediction of hydration properties ofMg²⁺ and Zn²⁺ ions was also studied. Our results show that the Drude model qualitativelydescribes the solvation free energy of these two ions, but QM/MM simulations are able toachieve quantitative accuracy." @default.
- W190799174 created "2016-06-24" @default.
- W190799174 creator A5010299595 @default.
- W190799174 date "2014-05-01" @default.
- W190799174 modified "2023-09-27" @default.
- W190799174 title "Development of the drude polarizable force field for H₂Sand QM/MM study of aqueous Mg²⁺ and Zn²⁺" @default.
- W190799174 hasPublicationYear "2014" @default.
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