Structure and dynamics of OH-(aq)

Article Abstract:

Three popular density functionals have been used to perform a virtual experiment on how different proposed solvation patterns for OH-(aq) influence the microscopic transport mechanism. It suggests that the solvation pattern of OH (super -) (aq) is not analogues to that of H+ (aq), implying that its structural diffusion mechanism cannot be a simple mirror image picture of the later.

Observations, Aqueous solution reactions, Oxonium ions

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Computer simulation of proton solvating and transport in aqueous and biomolecular systems

Article Abstract:

Excess proton solvation and transport (PS and T) through computer modeling and simulation is described. There is a growing set of applications of the multistate empirical valence bond (MS-EVB) simulation methodology to study PS and T in a variety of contexts as well as the continued improvement and extensions of the model itself.

Usage, Computer simulation, Computer-generated environments, Protons

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Slow solvation dynamics of a water-nitrobenzene system

Article Abstract:

The results of the study related to the state of water in water-saturated nitrobenzene are outlined using various spectroscopic techniques. These changes are most likely caused by the rearrangement of the hydrogen-bonded water network.

Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Nitrobenzene, Water, Spectra, Hydrogen bonding, Hydrogen bonds, Nitrobenzenes

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