- Vibrational Spectral Diffusion and Hydrogen Bonds in Normal and Supercritical Water

Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First-Principles Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp510714e ◽

2015 ◽

Vol 119 (27) ◽

pp. 8561-8572 ◽

Cited By ~ 24

Author(s):

Anwesa Karmakar ◽

Amalendu Chandra

Keyword(s):

Hydrogen Bonds ◽

First Principles ◽

Hydration Shell ◽

Spectral Diffusion ◽

Ion Structure ◽

Structure And Dynamics ◽

Iodide Ion ◽

Solute Water ◽

Water Hydrogen

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Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional

Chemical Physics ◽

10.1016/j.chemphys.2013.01.029 ◽

2013 ◽

Vol 415 ◽

pp. 1-7 ◽

Cited By ~ 15

Author(s):

Vivek Kumar Yadav ◽

Amalendu Chandra

Keyword(s):

Hydrogen Bonds ◽

First Principles ◽

Density Functional ◽

Spectral Diffusion

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Study of the Hydrogen Bond Network in sub-and supercritical Water by Molecular Dynamics Simulations

Zeitschrift für Naturforschung A ◽

10.1515/zna-2001-0807 ◽

2001 ◽

Vol 56 (8) ◽

pp. 579-584 ◽

Cited By ~ 7

Author(s):

S. Krishtal ◽

M. Kiselev ◽

Y. Puhovski ◽

T. Kerdcharoen ◽

S. Hannongbua ◽

...

Keyword(s):

Hydrogen Bonds ◽

Critical Point ◽

Supercritical Water ◽

Diffusion Coefficients ◽

Md Simulations ◽

Saturation Curve ◽

Hydrogen Bond Network ◽

Self Diffusion ◽

Bond Network ◽

Dynamics Simulations

Abstract For 12 points along the tangent to the saturation curve at the critical point the temperature dependencies of the heights of the first maximum in the 0 -0 RDF, the average number of hydrogen bonds, and the self-diffusion coefficients have been calculated from MD simulations. The curves of these three properties show an inflection near the critical point. To improve the understanding of these changes in going from subcritical to supercritical water the librational spectra and the change in the fractions of water molecules with a given number of hydrogen bonds as a function of temperature have been derived from the simulations, additionally.

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