Date of Award


Document Type

Open Access Master's Thesis

Degree Name

Master of Science in Physics (MS)

Administrative Home Department

Department of Physics

Advisor 1

Issei Nakamura

Committee Member 1

Ravindra Pandey

Committee Member 2

Jacek Borysow

Committee Member 3

Patricia Heiden


The solvation of ions in polar solvents has been a long studied system since the early twentieth century. A common technique to calculate the energy associated with ion solvation is the Born Solvation energy equation. This equation assumes an ion is placed in an incompressible, homogeneous dielectric, which is not necessarily representative of a real system. In this work the Stockmayer Fluid Model is used in a molecular dynamics simulation through the software LAMMPS to check the quantitative correctness of the Born equation. It is also shown how solvation energies of ions placed in polymerized and non-polymerized solvents differ. It is shown that solvation energies in non-polymerized solvents are less negative than the predicted Born Solvation energy due to dielectric saturation effects, but are qualitatively similar. Solvation energies of polymerized solvents differ greatly from non-polymerized solvents and the predicted Born Solvation Energy. The reason for this is speculated to be due to compressibility of the solvents or structural and dipolar effects from polymer chains. It is also shown that the Stockmayer Fluid Model can be used to accurately predict experimental results for non-polymeric solvents.