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.

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    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.
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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.

Item Type: Thesis (Masters)
URI: http://research.library.mun.ca/id/eprint/6383
Item ID: 6383
Additional Information: Includes bibliographical references.
Department(s): Science, Faculty of > Chemistry
Date: May 2014
Date Type: Submission
Library of Congress Subject Heading: Hydrogen sulfide--Thermal properties; Surface active agents; Molecular dynamics; Molecules--Models; Polarizability (Electricity)

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