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Density-dependent solvation dynamics in a simple Lennard-Jones fluid

Authors :
Hubert Stassen
Márcio Marques Martins
Source :
The Journal of Chemical Physics. 118:5558-5565
Publication Year :
2003
Publisher :
AIP Publishing, 2003.

Abstract

The density dependence of time correlation functions for the solvation energy in a simple Lennard-Jones liquid has been investigated by molecular dynamics computer simulations. Considering argon dissolved in liquid argon, mechanical solvation dynamics has been studied treating interactions between excited solute states and the solvent by changes in the Lennard-Jones well-depth parameter, the Lennard-Jones size parameter, and a combination of the two. Densities have been varied from supercritical to triple point densities at a constant temperature of 151 K. In addition, a thermodynamic state close to the argon triple point has been considered. All the solvation energy time correlation functions have been broken down into their partial two- and three-body contributions giving an insight into the cancellation effect of solvation dynamics. It is found that the well-depth solvation process produces slowly decaying time correlation functions for the solvation dynamics at lower densities. In this case, the solva...

Details

ISSN :
10897690 and 00219606
Volume :
118
Database :
OpenAIRE
Journal :
The Journal of Chemical Physics
Accession number :
edsair.doi...........29726bbb3590a6bc1a850939e1185122