Understanding nonequilibrium solute and solvent motions through molecular projections: computer simulations of solvation dynamics in liquid tetrahydrofuran (THF)

Article Abstract:

The properties of the equilibrium fluid and the nonequilibrium solvation dynamics resulting from the ionization of a sodide-like solute in the tetrahydrofuran (THF) via classical molecular dynamics simulation are investigated. It is found that the relaxation dynamics of all the rotational and translational degrees of freedom of neat THF occur on similar time scales and have similar power spectra, making it impossible to use spectral density analysis to discern which specific molecular motions are involved in solvation.

Ionization

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Clathrate nature of the high-pressure tetrahydrofuran hydrate phase and some new data on the phase diagram of the tetrahydrofuran-water system at pressures

Article Abstract:

Raman spectra of the internal vibrations of tetrahydrofuran molecules in two gas hydrate phases formed in the tetrahydrofuran-water system, as well as the spectra of solid and liquid tetrahydrofuran, under high-pressure conditions is studied. A conclusion is drawn on the basis of spectral data that the high-pressure hydrate is, most probably, of clathrate nature.

Raman spectroscopy

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NMR/MRI study of clathrate hydrate mechanisms

Article Abstract:

Nuclear magnetic resonance (NMR) spin lattice relaxation times of tetrahydrofuran (THF) in liquid deuterium oxide during THF hydrate formation and dissociation are discussed. Hydrate formation and dissociation mechanisms were proposed based on the NMR/MRI observations.

Nuclear magnetic resonance, Dissociation, Dissociation reactions

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