Development of the drude polarizable force field for H₂S and QM/MM study of aqueous Mg²⁺ and Zn²⁺

Riahi, Saleh (2014) Development of the drude polarizable force field for H₂S and QM/MM study of aqueous Mg²⁺ and Zn²⁺. Masters thesis, Memorial University of Newfoundland.

[English] PDF (Migrated (PDF/A Conversion) from original format: (application/pdf)) - Accepted Version Available under License - The author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission. Download (3MB) [English] PDF - Accepted Version Available under License - The author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission. (Original Version)

Abstract

In this work, the effect of induced polarization in molecular dynamics simulations of liquids and solutions is explored. We developed a Drude polarizable model for liquid hydrogen sulfide (H₂S). The calculated thermodynamic properties for this model are in good agreement with experiment over the temperature range 212–298 K. This model is also accurate for aqueous solutions of H₂S, including the hydration free energy and diffusion coefficient. The interfacial properties of water under H₂S(g), including free energy profile and surface tension, indicate that H₂S is a powerful surfactant. To explore more sophisticated computational models, the performance of Drude model in the prediction of hydration properties of Mg²⁺ and Zn²⁺ ions was also studied. Our results show that the Drude model qualitatively describes the solvation free energy of these two ions, but QM/MM simulations are able to achieve quantitative accuracy.

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