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

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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, _. 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 languageEnglish
Article number248
JournalCrystals
Volume9
Issue number5
DOIs
Publication statusPublished - May 1 2019

Fingerprint

Ice
ice
Atoms
Water
water
atoms
thermal expansion
examination
adjusting
harmonics
Hot Temperature
approximation
Temperature
Negative thermal expansion

Keywords

  • Grüneisen parameter
  • mW model
  • Negative thermal expansivity

ASJC Scopus subject areas

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

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.",
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author = "Huda, {Muhammad Mahfuzh} and Takuma Yagasaki and Masakazu Matsumoto and Hideki Tanaka",
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T2 - comparison of the monatomic mw model with the all-atom TIP4P/2005 water model

AU - Huda, Muhammad Mahfuzh

AU - Yagasaki, Takuma

AU - Matsumoto, Masakazu

AU - Tanaka, Hideki

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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

KW - mW model

KW - Negative thermal expansivity

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