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• W2044275834 abstract "We present here the results of molecular-dynamics simulation of solvation dynamics in supercritical CO2 at a temperature of about 1.05Tc, where Tc is the critical temperature, and at a series of densities ranging from 0.4 to 2.0 of the critical density ρc. We focus on electrostatic solvation dynamics, representing the electronic excitation of the chromophore as a change in its charge distribution from a quadrupolar-symmetry ground state to a dipolar excited state. Two perturbations are considered, corresponding to different magnitudes of solute excited-state dipoles, denoted as d5 and d8. The d8 solute is more attractive, leading to a larger enhancement in CO2 clustering upon solute electronic excitation. This has a large impact on solvation dynamics, especially at densities below ρc. At these densities, solvation dynamics is much slower for the d8 than for the d5 solute. For both solutes, solvation dynamics becomes faster at densities above ρc at which solvent clustering diminishes. We show that the slowest solvation time scale is associated with solvent clustering and we relate it to solute-solvent mutual translational diffusion and the extent of change in effective local density resulting from solute electronic excitation." @default.
• W2044275834 created "2016-06-24" @default.
• W2044275834 creator A5014854510 @default.
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• W2044275834 date "2006-01-25" @default.
• W2044275834 modified "2023-10-18" @default.
• W2044275834 title "The effects of solute-solvent electrostatic interactions on solvation dynamics in supercritical CO2" @default.
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• W2044275834 doi "https://doi.org/10.1063/1.2148967" @default.
• W2044275834 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16460183" @default.
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