Date of Award
2023
Document Type
Open Access Dissertation
Degree Name
Doctor of Philosophy in Physics (PhD)
Administrative Home Department
Department of Physics
Advisor 1
Issei Nakamura
Committee Member 1
Ravindra Pandey
Committee Member 2
Ranjit Pati
Committee Member 3
Christo Christov
Abstract
We develop Stockmayer fluid (SF) models to predict and analyze dielectric properties of polar solvents, ionic liquids, and polyermized ionic liquids. A Stockmayer fluid treats molecules as simple Lennard-Jones spheres with dipole moments and point charges. With this model we calculate the solvation energies of 26 ions in 7 polar solvents and compare with experiment. There is qualitative agreement and we find that the SF model can account for the effects of dielectric saturation, which the commonly used Born solvation energy equation lacks. We also calculate the dielectric constants of these 7 solvents and find quantitative agreement with experiment. We also compare the SF model with experiment in regards to temperature dependence, electric field dependence, and salt concentration dependence of the dielectric constant of water. We also model the ionic liquid Ethylammonium Nitrate and calculate its dielectric constant, and compare with a polymerized version of the same material, simply chaining the cations and allowing their dipoles to rotate freely. We then implement a novel model for the polymerized ionic liquid Poly N-vinyl Ethylimidazolium Bromide, with restricted dipolar motion. We find that polymerized ionic liquids with restricted dipoles exhibit dielectric decrement compared with their monomeric ionic liquid counterparts, but with increased degrees of freedom can experience enhancment of their dielectric constant. We also detail some drawbacks of the model as well as posit potential future research avenues.
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Recommended Citation
Shock, Cameron J., "On Examining Solvation and Dielectric Constants of Polar and Ionic Liquids using the Stockmayer Fluid Model", Open Access Dissertation, Michigan Technological University, 2023.
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