Ion Effect on Hydrogen Bonding Network in Water

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户:aiwoba9982
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  Ions effect on water structure and dynamics have significant specificity which is far from being fully comprehended.Various vibrational spectroscopies are among the most powerful experimental tools to explore this issue.The interpretation of these spectroscopy signals is,however,usually non-trivial and requires the help from theoretical studies.Weve developed a series of theoretical approaches to simulate the analyze the vibrational spectroscopies of the ionic solution,which reproduce nicely the spectra including THZ,Raman,fsIR,2DIR,IRPD and Raman-THZ.Based on these simulations,we attempt to address several important issues about the ion effect on water hydrogen bonding network,including 1)ion specificity in their effects on water dynamics and 2)spatial range of ion effects.Novel techniques including complex network recognition and gaussian field model are employed to assist the analysis.
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