Solvation Energy of Ions in a Stockmayer Fluid
Document Type
Article
Publication Date
6-4-2020
Department
Department of Physics
Abstract
We calculate the solvation energy of monovalent and divalent ions in various liquids with coarse-grained molecular dynamics simulations. Our theory treats the solvent as a Stockmayer fluid, which accounts for the intrinsic dipole moment of molecules and the rotational dynamics of the dipoles. Despite the simplicity of the model, we obtain qualitative agreement between the simulations and experimental data for the free energy and enthalpy of ion solvation, which indicates that the primary contribution to the solvation energy arises mainly from the first and possibly second solvation shells near the ions. Our results suggest that a Stockmayer fluid can serve as a reference model that enables direct comparison between theory and experiment and may be invoked to scale up electrostatic interactions from the atomic to the molecular length scale.
Publication Title
The journal of physical chemistry. B
Recommended Citation
Shock, C. J.,
Stevens, M.,
Frischknecht, A.,
&
Nakamura, I.
(2020).
Solvation Energy of Ions in a Stockmayer Fluid.
The journal of physical chemistry. B, 4598-4604.
http://doi.org/10.1021/acs.jpcb.0c00769
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/2001