Study of molecular behavior in a water nanocluster: Size and temperature effect

Article Abstract:

Molecular dynamics simulations are used to investigate the temperature and size effects on the behavior of nanoscale water molecule clusters. The water densities in interior regions are compared with the average number of hydrogen bonds in those regions and it is found that there is no size effect on water molecules in the interior region, whereas the size of the water cluster has a significant influence on the behavior of water molecules at the surface region.

Water

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Protons in non-ionic aqueous reverse micelles

Article Abstract:

Molecular dynamics methods are used to investigate the solvation of an excess proton within an aqueous reverse micelle in vacuo, with the neutral surfactant diethylene glycol monodecyl ether [C[H.sub.3][(C[H.sub.2]).sub.11][(O[C.sub.2][H.sub.4]).sub.2]OH].The results have shown that proton transfers are correlated with rare episodes during which the hydrogen bond (HB) connectivity between the first and second solvation shells suffers profound modifications.

Analysis, Micelles, Chemical properties

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Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions

Article Abstract:

Hydrogen bond (HB) connectivity in aqueous electrolyte solutions at ambient and supercritical conditions is investigated by molecular dynamics techniques. From the dynamical side, the lifetime of HBs shows minor modifications due to the simultaneous competing effects from a weaker HB structure combined with a slower reorientational dynamics of water induced by the Coulomb coupling with solute.

Electrolyte solutions

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