Thesis

Can approximate integral equation theories accurately predict solvation thermodynamics

Creator
Rights statement
Awarding institution
  • University of Strathclyde
Date of award
  • 2016
Thesis identifier
  • T14523
Person Identifier (Local)
  • 201391354
Qualification Level
Qualification Name
Department, School or Faculty
Abstract
  • 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.
Resource Type
DOI
Date Created
  • 2017
Former identifier
  • 9912544391902996

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