Negative thermal expansivity of ice: comparison of the monatomic mw model with the all-atom TIP4P/2005 water model

Muhammad Mahfuzh Huda; Takuma Yagasaki; Masakazu Matsumoto; Hideki Tanaka

doi:10.3390/cryst9050248

Negative thermal expansivity of ice: comparison of the monatomic mw model with the all-atom TIP4P/2005 water model

Muhammad Mahfuzh Huda, Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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, _. We investigate the relation between the _ 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 e ect of the rotational motions on the volume of ice.

Original language	English
Article number	248
Journal	Crystals
Volume	9
Issue number	5
DOIs	https://doi.org/10.3390/cryst9050248
Publication status	Published - May 2019

Keywords

Grüneisen parameter
Negative thermal expansivity
mW model

ASJC Scopus subject areas

Chemical Engineering(all)
Materials Science(all)
Condensed Matter Physics
Inorganic Chemistry

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10.3390/cryst9050248

Cite this

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title = "Negative thermal expansivity of ice: comparison of the monatomic mw model with the all-atom TIP4P/2005 water model",

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, _. We investigate the relation between the _ value and the Gr{\"u}neisen 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 e ect of the rotational motions on the volume of ice.",

keywords = "Gr{\"u}neisen parameter, Negative thermal expansivity, mW model",

author = "Huda, {Muhammad Mahfuzh} and Takuma Yagasaki and Masakazu Matsumoto and Hideki Tanaka",

note = "Funding Information: Funding: This research was funded by JSPS KAKENHI grant number 17K19106 and MEXT as “Priority Issue on Post-Kcomputer” (Development of new fundamental technologies for high-efficiency energy creation, conversion/storage and use). Publisher Copyright: {\textcopyright} 2019 by the authors.",

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language = "English",

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AU - Huda, Muhammad Mahfuzh

AU - Yagasaki, Takuma

AU - Matsumoto, Masakazu

AU - Tanaka, Hideki

N1 - Funding Information: Funding: This research was funded by JSPS KAKENHI grant number 17K19106 and MEXT as “Priority Issue on Post-Kcomputer” (Development of new fundamental technologies for high-efficiency energy creation, conversion/storage and use). Publisher Copyright: © 2019 by the authors.

PY - 2019/5

Y1 - 2019/5

N2 - 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, _. We investigate the relation between the _ 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 e ect of the rotational motions on the volume of ice.

AB - 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, _. We investigate the relation between the _ 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 e ect of the rotational motions on the volume of ice.

KW - Grüneisen parameter

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KW - mW model

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Negative thermal expansivity of ice: comparison of the monatomic mw model with the all-atom TIP4P/2005 water model

Abstract

Keywords

ASJC Scopus subject areas

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