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Towards The Prediction of Solvent Structure and Thermodynamic Properties with Quantum Cluster Equilibrium Theory

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thesis
posted on 11.05.2022, 03:27 by FAIRUZ HALIMAH BINTI HASHIM
This thesis focuses on predicting the internal structure and thermodynamic properties of liquid water and dimethyl sulfoxide by applying Quantum Cluster Equilibrium theory. Molecular dynamics and quantum chemical calculations were conducted to develop a generalised criterion and methodology for cluster selection. This generalised criterion and methodology can be applied towards predicting the properties of any neat solvent from a computational perspective.

History

Campus location

Australia

Principal supervisor

Katya Pas

Additional supervisor 1

Alister Page

Year of Award

2022

Department, School or Centre

Chemistry

Course

Doctor of Philosophy

Degree Type

DOCTORATE

Faculty

Faculty of Science