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Effects of solute electronic polarizability on solvation in a room-temperature ionic liquid

Article Abstract:

Molecular dynamics (MD) simulations are used to investigate the effects of solute polarizability on solvation and solute transport in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate (EM[I.sup.+]P[F.sub.6.sup.-]). The MD analysis has shown that the inclusion of solute polarizability in MD simulations has yielded a better agreement with measurements than nonpolarizable solutes.

Usage, Solvation, Ionic solutions

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Electron-transfer reactions in supercritical water

Article Abstract:

Molecular dynamics computer simulations using a two-state electronic description are used for studying the free energies and dynamics of electron-transfer reactions for a diatomic donor-acceptor complex in ambient and supercritical water. The results have shown that the deviation of the reaction rate from the transition state theory predictions have increased with the decrease in water density.

Science & research, All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Supercritical Fluids, Research, Observations, Properties

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MD study of [S.sub.N]1 reactivity of 2-chloro-2-methylpropane in the room-temperature ionic liquid 1-ethyl-methlimidazolium hexafluorophosphate

Article Abstract:

Molecular dynamics simulation is used for studying the [S.sub.N]1 ionic dissociation pathway for 2-chloro-2-methylpropane in 1-ethyl-3-methyl-imidazolium hexafluorophosphate ([[emim].sup.+]P[F.sub.6.sup.-]). The studies have shown that the [S.sub.N]1 reactivity of 2-chloro-2-methylpropane is higher in [[emim].sup.+]P[F.sub.6.sup.-] than in acetonitrile.

Dissociation, Dissociation reactions, Mechanical properties, Structure, Methyl groups, Methyl compounds

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