Effect of ionic solutes on the hydrogen bond network dynamics of water: power spectral analysis of aqueous NaCl solutions

The Journal of Physical Chemistry. B
Anirban Mudi, Charusita Chakravarty

Abstract

To understand the modifications of the hydrogen bond network of water by ionic solutes, power spectra as well as static distributions of the potential energies of tagged solvent molecules and solute ions have been computed from molecular dynamics simulations of aqueous NaCl solutions. The key power spectral features of interest are the presence of high-frequency peaks due to localized vibrational modes, the existence of a multiple time scale or 1/falpha frequency regime characteristic of networked liquids, and the frequency of crossover from 1/falpha type behavior to white noise. Hydrophilic solutes, such as the sodium cation and the chloride anion, are shown to mirror the multiple time scale behavior of the hydrogen bond network fluctuations, unlike hydrophobic solutes which display essentially white noise spectra. While the power spectra associated with tagged H2O molecules are not very sensitive to concentration in the intermediate frequency 1/falpha regime, the crossover to white noise is shifted to lower frequencies on going from pure solvent to aqueous alkali halide solutions. This suggests that new and relatively slow time scales enter the picture, possibly associated with processes such as migration of water molecules f...Continue Reading

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Citations

Mar 3, 2010·Journal of Molecular Modeling·Ajay ChaudhariShyi-Long Lee
Mar 31, 2012·Physical Chemistry Chemical Physics : PCCP·Madhurima Jana, Sanjoy Bandyopadhyay
Jan 10, 2012·The Journal of Chemical Physics·Sudipta Kumar Sinha, Sanjoy Bandyopadhyay
Nov 6, 2007·The Journal of Chemical Physics·Manish AgarwalCharusita Chakravarty
Sep 1, 2006·The Journal of Chemical Physics·Anirban MudiEdoardo Milotti
Aug 24, 2013·The Journal of Chemical Physics·Kaushik ChakrabortySanjoy Bandyopadhyay
Oct 17, 2009·The Journal of Chemical Physics·Y-S LinJ L Skinner
Mar 25, 2011·The Journal of Chemical Physics·Sudipta Kumar Sinha, Sanjoy Bandyopadhyay
Dec 6, 2006·The Journal of Chemical Physics·Ruchi SharmaCharusita Chakravarty
Feb 21, 2009·Journal of Computational Chemistry·L MartínezJ M Martínez
Sep 16, 2011·The Journal of Physical Chemistry. B·Mika Kobayashi, Hajime Tanaka
Apr 23, 2011·The Journal of Physical Chemistry. B·Madhurima Jana, Sanjoy Bandyopadhyay
Nov 24, 2016·Physical Chemistry Chemical Physics : PCCP·Madhulika GuptaSanjoy Bandyopadhyay
Sep 1, 2006·The Journal of Chemical Physics·Ruchi SharmaCharusita Chakravarty
Apr 3, 2020·Chemical Society Reviews·Eric BreynaertJohan A Martens
Mar 10, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Domagoj Fijan, Mark Wilson
Aug 21, 2012·Physical Chemistry Chemical Physics : PCCP·Mark Wilson
Oct 26, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Mark Wilson
Apr 4, 2014·Physical Chemistry Chemical Physics : PCCP·Divya Nayar, Charusita Chakravarty
Jun 29, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·B Shadrack JabesCharusita Chakravarty
Jul 2, 2008·The Journal of Physical Chemistry. B·Ruchi SharmaEdoardo Milotti
Oct 30, 2009·The Journal of Physical Chemistry. B·Manish AgarwalCharusita Chakravarty
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Oct 30, 2007·The Journal of Physical Chemistry. B·Manish Agarwal, Charusita Chakravarty
Dec 8, 2006·The Journal of Physical Chemistry. B·Xiao-Hong LiYun-Hong Zhang
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