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Title: Can approximate integral equation theories accurately predict solvation thermodynamics
Author: Misin, Maksim
ISNI:       0000 0004 6061 3431
Awarding Body: University of Strathclyde
Current Institution: University of Strathclyde
Date of Award: 2016
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The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and rationalizing it in the context of solvation entropy. The improved model (to which we refer as advanced pressure correction) is rather universal. It can accurately predict solvation free energies in water at both ambient and non-ambient temperatures, is capable of addressing ionic solutes and salt solutions, and can be extended to non-aqueous systems. The developed approach can be used to model processes in biological systems, as well as to extend related theoretical models further.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral