The disposition of water molecules

The ubiquitous nature of water makes it one of the most essential element on this earth - playing important roles in numerous fields, ranging from the earth sciences, biochemistry, atmospheric science, biological systems, ecohydrology and biogeochemistry. As such, water is fundamental to human, animal and plant life. Despite the apparent simplicity of water molecule (see video), this intriguing liquid studied from both theoretical and experimental perspectives is known to exhibit peculiar and complex properties - believed to depend fundamentally on the nature and microscopic properties of hydrogen bonds.

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The process involving formation and breakage of hydrogen bonds are essentially governed by dynamical behaviour of liquid water: thus far, this

has resulted in extensive scrutiny from both theoretical and experimental perspectives. In the referenced study below, certain puzzling question concerning the nature of electric-field-induced rearrangement of hydrogen-bonds in temperature dependent liquid water was answered. Quite interestingly, since water plays crucial role in semiconductor photocatalysis, in the referenced study [1], non-equilibrium molecular dynamics (NEMD) simulation was leveraged in the study referenced [1] to examine the response of water molecules under the influence of external applied electric-fields while subjected to temperature changes, in addition to the dielectric properties of water vis-à-vis MD simulations that plays crucial role in comprehending its ubiquitous nature as a vital solvent for the study of climate science, interfacial engineering [2], microwave engineering, and remote sensing. Furthermore, the properties studied include the formation of the structural and dynamical motifs at the surface, diffusivity and reactive properties, and the emergence of vibrational modes. All of these properties contribute substantially to the field of electro-chemistry, catalysis, and in particular, plays vital roles in the industrial advancement of photoelectrochemical water splitting.

The ref. [1] study gives a detailed report on the peculiar and intriguing changes corresponding to the behavioural patterns, structural, dynamic, water dipole-moment orientation and effects of dipolar response with respect to both temperature dependent and fields consequent decline and acceleration.

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References

[1] M.T. Ajide, N.J. English, Effect of temperature on the dipole response, structural and dynamical properties of water under external electric fields, Journal of Molecular Liquids (2023), doi: https:// doi.org/10.1016/j.molliq.2023.122675

[2] Mary T. Ajide, Dáire O’Carroll & Niall J. English (2023). Structural, dynamical and dielectric properties of water in contact with TiO2 surfaces via molecular-dynamics simulations, Molecular Physics, DOI: 10.1080/00268976.2023.2211404

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