Nonequilibrium Solvation in High Pressure Reaction Kinetics

Abstract

Solvation can play crucial role in the kinetics of chemical reactions. Two essentially different effects of solvation can be observed - static (equilibrium) and dynamic (nonequilibrium). The static effects of equilibrium solvation consist in modification of the potential energy surface of a reaction due to the interaction between reactants and solvent. The dynamic effects of nonequilibrium solvation are associated with anisotropy of the characteristic times of the chemical reaction and solvent reorganization. The dynamic effects can become quite substantial in high pressure reactions where the solvent viscosity may increase dramatically at elevated pressures.This is an interdisciplinary research in the fields of chemistry (target systems), physics (methods), apllied mathematics (techniques) and computer sciences (algorithms). It involves molecular dynamics simulations and quantum mechanical calculations of chemical reactions and molecular systems in the gas phase and condensed media.

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