Assessment of elastic models in supercooled water: A molecular dynamics study with the TIP4P/2005f force field

Guillaud E, Joly L, de Ligny D, Merabia S (2017)

Publication Status: Published

Publication Type: Journal article

Publication year: 2017

Journal

Journal of Chemical Physics AIP Publishing

Publisher: AMER INST PHYSICS

Book Volume: 147

Journal Issue: 1

DOI: 10.1063/1.4991372

Abstract

Glass formers exhibit a viscoelastic behavior: at the laboratory time scale, they behave like (glassy) solids at low temperatures and like liquids at high temperatures. Based on this observation, elastic models relate the long time supercooled dynamics to short time elastic properties of the supercooled liquid. In the present work, we assess the validity of elastic models for the shear viscosity and the alpha-relaxation time of supercooled water, using molecular dynamics simulations with the TIP4P/2005f force field over a wide range of temperatures. We show that elastic models provide a good description of supercooled water dynamics. For the viscosity, two different regimes are observed and the crossover temperature is found to be close to the one where the Stokes-Einstein relation starts to be violated. Our simulations show that only shear properties are important to characterize the effective flow activation energy. This study calls for experimental determination of the high frequency elastic properties of water at low temperatures. Published by AIP Publishing.

Authors with CRIS profile

Emmanuel Guillaud Professur für Werkstoffwissenschaften (Glas und Keramik) Dominique de Ligny Professur für Werkstoffwissenschaften (Glas und Keramik)

Involved external institutions

Université Claude Bernard Lyon 1 (UCB) FR France (FR)

How to cite

APA:

Guillaud, E., Joly, L., de Ligny, D., & Merabia, S. (2017). Assessment of elastic models in supercooled water: A molecular dynamics study with the TIP4P/2005f force field. Journal of Chemical Physics, 147(1). https://dx.doi.org/10.1063/1.4991372

MLA:

Guillaud, Emmanuel, et al. "Assessment of elastic models in supercooled water: A molecular dynamics study with the TIP4P/2005f force field." Journal of Chemical Physics 147.1 (2017).

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