Dynamics of Ion Solvation in a Stockmayer Fluid
Abstract
Molecular dynamics computer simulations were performed to study the dynamics of the ionic solvation in a Stockmayer fluid. The simulations show that the solvent relaxation proceeds in two time regimes. Most of the relaxation occurs in a short time period during which the relaxation process can be described by a gaussian function. The long time regime can be described by an exponential relaxation. The decay exponent of the relaxation function in this regime is the same as the exponent describing the decay of the single dipole correlation function. In addition, the contribution of the rotational and translational modes of the solvent to the energy relaxation was investigated. It was found that when the rotational mode is the dominant mode of the solvent motion the relaxation occurs from the outside-in, in accordance with the Onsager snowball picture. When the influence of the translational mode is increased the Onsager picture breaks down.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 01, 1992
- Accession Number
- ADA251087
Entities
People
- L. Perera
- Max L. Berkowitz
Organizations
- University of North Carolina at Chapel Hill