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Density-dependent solvation dynamics in a simple Lennard-Jones fluid
- 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...
- Subjects :
- Argon
Thermodynamic state
Triple point
Implicit solvation
Solvation
General Physics and Astronomy
chemistry.chemical_element
Thermodynamics
Molecular dynamics
Solvation shell
chemistry
Excited state
Physics::Atomic and Molecular Clusters
Physical chemistry
Physics::Chemical Physics
Physical and Theoretical Chemistry
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 118
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi...........29726bbb3590a6bc1a850939e1185122