Computational study of structure, dynamics and spectral signature of water molecules around neutral and charged solutes

Biswas, Sohag and Mallik, Bhabani Shankar (2017) Computational study of structure, dynamics and spectral signature of water molecules around neutral and charged solutes. PhD thesis, Indian Institute of Technology Hyderabad.

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Abstract

Water is the most universal liquid and major chemical substance available in this planet’s surface. Water shows many unusual properties in both pure form and as a solvent: negative volume of melting, density minimum in normal liquid range, at 4oC, various crystalline polymorphs, isothermal compressibility is minimum in liquid range, high dielectric constant, increasing liquid fluidity with increasing temperature, anomalously high boiling point, melting point, critical temperatures and high mobility of H+ and OH- due to auto dissociation. These unusual properties make its unique from other solvents. The properties of water molecules largely dependent on three-dimensional hydrogen bond network, which is formed between, water molecules. The chemical properties of water molecules are highly sensitive to its local environment and hydrogen-bonding network. The structural, dynamical and spectral properties of water change in the vicinity of charged and neutral solutes. Due to the continuous breaking and making of intermolecular hydrogen bonding between solute-solvent, there is change in vibrational stretching frequency, which is known as spectral diffusion. Not only has the spectral diffusion, due to the ion-water interaction proton transfer also taken place through the hydrogen bonding. In this present work, we have studied such spectral diffusion and proton transfer in aqueous media. Major part of these works has been studied by using first principles molecular dynamics. The frequency is calculated from wavelet transformation. In chapter 1 we discussed the methodology of these works.

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