Importance of Solvents' Translational-Rotational Coupling for Translational Jump of a Small Hydrophobic Solute in Supercooled Water

The Journal of Physical Chemistry. B
Vikas DubeySnehasis Daschakraborty

Abstract

Despite clear evidence of sudden translational jump occurrence of a solute in supercooled water, a detailed mechanism of this jump is still lacking. A previous work [ Indra , S. ; Daschakraborty , S. Chem. Phys. Lett. 2017 , 685 , 322 - 327 ] put forward a mechanism of this jump from an initial solvent cage to a final one. The proposed mechanism is astoundingly similar to that of the electron/proton transfer reaction in aqueous solution. The above study identified the spatial prearrangement (rearrangement before the jump occurrence) of cage forming water solvent molecules as the actual reaction coordinate. However, the study completely ignored the contribution of the orientational prearrangement of solvent water molecules. In this study, we have monitored both the spatial and the orientational prearrangements of water solvent molecules at subzero temperatures during the jump occurrence of the solute. We have found overwhelming contributions of both the spatial and orientational prearrangements of water, which symmetrize the hydration structure at the initial and final cage positions to facilitate the jump event. Through a systematic temperature dependence study (from T = 240 to 270 K), we have found clear evidence that a strong...Continue Reading

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Citations

Jun 10, 2019·The Journal of Chemical Physics·Victor Teboul, Gabriel Rajonson
Jul 31, 2019·The Journal of Physical Chemistry. B·Shivam DuebySnehasis Daschakraborty
Sep 9, 2021·Physical Chemistry Chemical Physics : PCCP·Sharon Berkowicz, Fivos Perakis
Sep 14, 2021·Physical Chemistry Chemical Physics : PCCP·Vikas DubeySnehasis Daschakraborty

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