Solvation dynamics at the interface between water and self-assembled monolayers

Article Abstract:

The molecular dynamics computer simulations are used to study the solvation dynamics following an electronic transition in a chromophore adsorbed at the interface between water and chlorine-terminated self-assembled monolayers. The findings indicate that most of the water contribution to the relaxation is due to water molecules in the first solvent shell while the monolayer contribution is mostly from chlorine-terminated hydrocarbons molecules in the outer solvation shell of the chromophore.

Water, Solvation, Atomic properties, Chromophores

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Molecular dynamics simulations of atmospheric oxidants at the air-water interface: Solvation and accommodation of OH and O3

Article Abstract:

A comparative study of OH, O3, and H2O equilibrium aqueous solvation and gas-phase accommodation on liquid water at 300 K is performed using a combination of ab initio calculations and molecular dynamics simulations. The results are consistent with formulations of gas-phase accommodation from simulations, in which the process occurs by rapid thermal and structural equilibration followed by diffusion on the free energy profile.

Molecular dynamics, Hydroxides, Aqueous solution reactions

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Photodissociation dynamics of chlorine peroxide adsorbed on ice

Article Abstract:

The photodissociation of a ClOOCl molecule adsorbed on ice by means of a semiclassical representation of the excited state dynamics is simulated. The main effect for the overall chlorine chemistry is probably an increase of the photodissociation rates at long wavelengths, due to the change of adsorption cross sections induced by the interaction with ice.

Adsorption, Dissociation, Dissociation reactions

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