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Negative Thermal Expansivity of Ice: Comparison of the Monatomic mW Model with the All-Atom TIP4P/2005 Water Model

1
Graduate School of Natural Science and Technology, Okayama University, Tsushima-naka, Okayama 700-8530, Japan
2
Research Institute for Interdisciplinary Science, Okayama University, Tsushima-naka, Okayama 700-8530, Japan
*
Author to whom correspondence should be addressed.
Crystals 2019, 9(5), 248; https://doi.org/10.3390/cryst9050248
Received: 28 March 2019 / Revised: 10 May 2019 / Accepted: 12 May 2019 / Published: 14 May 2019
(This article belongs to the Special Issue Ice Crystals)
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Abstract

We calculate the thermal expansivity of ice I for the monatomic mW model using the quasi-harmonic approximation. It is found that the original mW model is unable to reproduce the negative thermal expansivity experimentally observed at low temperatures. A simple prescription is proposed to recover the negative thermal expansion by re-adjusting the so-called tetrahedrality parameter, λ. We investigate the relation between the λ value and the Grüneisen parameter to explain the origin of negative thermal expansion in the mW model and compare it with an all-atom water model that allows the examination of the effect of the rotational motions on the volume of ice. View Full-Text
Keywords: Negative thermal expansivity; mW model; Grüneisen parameter Negative thermal expansivity; mW model; Grüneisen parameter
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Huda, M.M.; Yagasaki, T.; Matsumoto, M.; Tanaka, H. Negative Thermal Expansivity of Ice: Comparison of the Monatomic mW Model with the All-Atom TIP4P/2005 Water Model. Crystals 2019, 9, 248.

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