Interatomic potential model for H2O: applications to water and ice polymorphs

Naoki Kumagai, Katsuyuki Kawamura, Toshio Yokokawa

Research output: Contribution to journalArticle

103 Citations (Scopus)

Abstract

A new interatomic potential model for H2O which consists of 2- body central (O-H, O-O and H-H) and 3-body teams and does not contain artificial constraints on the motions of oxygen and hydrogen atoms is proposed. The interatomic potential function parameters were determined empirically so as to reproduce the fundamental and essential features of water and ice Ih using molecular dynamics (MD) methods. We carried out the MD simulations of water, and find the Ice Ih, Ice II and Ice IX using this potential model, in structures and physical properties are in agreement with the experimental results except for the compressibilities of both water and ice Ih. We expect that, by refining this model, we can apply this model to problems involving the reaction of water molecules with other components.

Original languageEnglish
Pages (from-to)177-186
Number of pages10
JournalMolecular Simulation
Volume12
Issue number3-6
Publication statusPublished - 1994
Externally publishedYes

Fingerprint

Interatomic Potential
Ice
Polymorphism
ice
Water
water
Molecular dynamics
molecular dynamics
Model
Hydrogen Atom
refining
Compressibility
Potential Function
Physical property
Molecular Dynamics
Molecular Dynamics Simulation
Refining
compressibility
Oxygen
Hydrogen

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Kumagai, N., Kawamura, K., & Yokokawa, T. (1994). Interatomic potential model for H2O: applications to water and ice polymorphs. Molecular Simulation, 12(3-6), 177-186.

Interatomic potential model for H2O : applications to water and ice polymorphs. / Kumagai, Naoki; Kawamura, Katsuyuki; Yokokawa, Toshio.

In: Molecular Simulation, Vol. 12, No. 3-6, 1994, p. 177-186.

Research output: Contribution to journalArticle

Kumagai, N, Kawamura, K & Yokokawa, T 1994, 'Interatomic potential model for H2O: applications to water and ice polymorphs', Molecular Simulation, vol. 12, no. 3-6, pp. 177-186.
Kumagai, Naoki ; Kawamura, Katsuyuki ; Yokokawa, Toshio. / Interatomic potential model for H2O : applications to water and ice polymorphs. In: Molecular Simulation. 1994 ; Vol. 12, No. 3-6. pp. 177-186.
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