Fractional Stokes-Einstein relation in TIP5P water at high temperatures

doi:10.1088/1674-1056/27/6/066101

Abstract Fractional Stokes-Einstein relation described by D~(τ/T ight)^ξ is observed in supercooled water, where D is the diffusion constant, τ the structural relaxation time, T the temperature, and the exponent ξ≠-1. In this work, the Stokes-Einstein relation in TIP5P water is examined at high temperatures within 400 K-800 K. Our results indicate that the fractional Stokes-Einstein relation is explicitly existent in TIP5P water at high temperatures, demonstrated by the two usually adopted variants of the Stokes-Einstein relation, D~τ^-1and D~T/τ, as well as by D~T/η, where η is the shear viscosity. Both D~τ^-1 and D~T/τ are crossed at temperature T_x=510 K. The D~τ^-1 is in a fractional form as D~τ^ξ with ξ=-2.09 for T ≤ T_x and otherwise ξ=-1.25. The D~T/τ is valid with ξ=-1.01 for T ≤ T_x but in a fractional form for T> T_x. The Stokes-Einstein relation D~T/η is satisfied below T_x=620 K but in a fractional form above T_x. We propose that the breakdown of D~T/η may result from the system entering into the super critical region, the fractional forms of D~τ^-1 and D~T/τ are due to the disruption of the hydration shell and the local tetrahedral structure as well as the increase of the shear viscosity.

Keywords: Stokes-Einstein relation TIP5P water molecular dynamics hydration shells

Received: 15 January 2018
Revised: 22 March 2018
Accepted manuscript online:

PACS:	61.20.Ja	(Computer simulation of liquid structure)
	61.20.Gy	(Theory and models of liquid structure)

Fund: Project supported by the National Natural Science Foundation of China (Grant No.2153200) and the China Postdoctoral Science Foundation (Grant No.2016M602712).

Corresponding Authors: Gan Ren
E-mail: renganzyl@sina.com

Cite this article:

Gan Ren(任淦), Ge Sang(桑革) Fractional Stokes-Einstein relation in TIP5P water at high temperatures 2018 Chin. Phys. B 27 066101

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Fractional Stokes-Einstein relation in TIP5P water at high temperatures

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