Abstracts » Chemicals, plastics and rubber industries

Aggregation and dispersion of small hydrophobic particles in aqueous electrolyte solutions

Article Abstract:

An investigation on the effect of salts on the solvent-induced interactions between hydrophobic particles dispersed in explicit aqueous solution is conducted as a function of the salt's ionic charge density by molecular dynamics simulations. The aggregate is found to form a 'micelle-like' structure, in which the ions are preferentially adsorbed at the surface of the aggregate, at low concentrations of low charge density ions.

Electrolytes, Chemical properties, Hydrophobic effect

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Instantaneous normal modes and cooperative dynamics in a quasi-two-dimensional system of particles

Article Abstract:

The deviation of the single-particle displacement distribution from Gaussian form is a result of correlated motion that has also been observed in real quasi-two-dimensional colloid suspensions. The findings are that as the temperature decreases the distribution of the instantaneous normal mode frequencies shifts to lower frequency and the deviations of the single-particle displacement from Gaussian form increase.

Particles, Particulate matter

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Ab initio molecular dynamics study of uracil in aqueous solution

Article Abstract:

The density functional theory (DFT) based ab initio molecular dynamics simulation (Car-Parrinello) is used to investigate the hydrogen bonding of uracil in aqueous solution. The results are compared to the structures, obtained by a number of previous structural studies, of ground-state hydrated clusters in order to highlight the importance of the infinite temperature bulk solvent.

Hydrogen bonding, Hydrogen bonds, Aqueous solution reactions

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