Vibrational dynamics of hydrogen bonds
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A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells
A theoretical study of vibrational spectral diffusion in aqueous NaBr solutions is presented by means of ab initio molecular dynamics simulations and time series analysis. The OD stretch frequencies of deuterated water hydrogen bonded to the bromide ions are found to be higher than those in the bulk which implies a somewhat weaker Br–water hydrogen bonds than those between water molecules. The ...
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In order to understand the nature and dynamics of interfacial water molecules on the surface of complex systems, large scale, fully atomistic molecular dynamics simulations of an aqueous micelle of cesium perfluorooctanoate (CsPFO) surfactant molecules have been carried out. The lifetime and the intermolecular vibrational frequencies of the hydrogen bonds that the water molecules form with the ...
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تاریخ انتشار 2006