Ion solvation dynamics in supercritical fluids.
We present a theoretical study of ion solvation dynamics in a supercritical solvent. Molecular dynamics simulations show a significant difference between equilibrium and nonequilibrium solvent response functions, especially pronounced at medium and low solvent densities. We propose a simple analytical theory for the nonequilibrium solvation function based on the generalized nonlinear Smoluchowski-Vlasov equation. The theory is shown to be in excellent agreement with simulation over a wide range of supercritical solvent densities.
Egorov
S A
SA
Department of Chemistry, University of Virginia, Charlottesville, Virginia 22901, USA.