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Theoretical Techniques For Determining Precise Thermophysical Properties, Mohamad Hadi Kassaee

Masters Theses

Quantum mechanics (QM) calculations, coupled with statistical mechanics (SM), provide a means to obtain thermophysical properties from first principles. Because of the limitations in modern computational resources, many of these properties are obtained for isolated molecules. Despite this limitation, QM is still very useful for thermophysical property generation in an ideal gas reference state where the molecules are isolated.

In this thesis, a combination of quantum mechanics and statistical mechanics calculations is used to generate entropies of aromatic compounds in the ideal gas reference state. This information is necessary for practical calculations such as the determination of the free energy …