Hydrophobicity: effect of density and order on water's rotational slowing down

Soft Matter
John Tatini Titantah, Mikko Karttunen

Abstract

Ab initio molecular dynamics (AIMD) simulations of over 4.5 ns were performed in the temperature range of T = 260-350 K with van der Waals corrections to investigate the relationship between local water density and tetrahedral order in bulk water and in the presence of a hydrophobe, tetramethylurea (TMU). We demonstrate that in bulk water, defects consisting of 5- and higher coordinated water are a major contributor to dynamics. Close to a hydrophobe, 3-coordinated defects take over. The co-existence of these defects gives rise to very different local densities. We propose that the slowing down of rotational motion close to a hydrophobe is induced by an interplay between density and order with the slowing down decreasing in the following order: (i) low-density ordered-water, (ii) normal-density ordered-water, (iii) high-density ordered-water and (iv) disordered-water. The proportions of these water environments vary with temperature. These local environments also support the idea of water's polymorphism, i.e., the existence of the high- and low-density states in supercooled water.

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Citations

Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·H F M C Martiniano, N Galamba
May 22, 2018·Physical Chemistry Chemical Physics : PCCP·Jayangika N Dahanayake, Katie R Mitchell-Koch
Oct 11, 2017·The Journal of Chemical Physics·Tonalli Rodríguez-LópezMikko Karttunen
Dec 17, 2018·The Journal of Chemical Physics·Yuriy KhalakMikko Karttunen
May 12, 2020·The Journal of Physical Chemistry. B·Shahin Sowlati-HashjinMikko Karttunen

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