Bulletin of Research Center for Computing and Multimedia Studies, Hosei University
Online ISSN : 1882-7594
Triple Point and Critical Point of Water by Constant Energy Molecular Dynamics
Yosuke Kataoka
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RESEARCH REPORT / TECHNICAL REPORT FREE ACCESS

2024 Volume 39 Pages 21-25

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Abstract

Triple point and critical point of water were estimated by constant energy molecular dynamics. The basic cell was cubic, where the central part was lattice of the cubic ice at the initial stage. The number of molecules in the basic cell was 5832. The SPCE model was assumed. The pressure and potential energy were obtained as functions of temperature. The critical point was assigned by the ratio of temperature T and the initial temperature T0, T/T0. The estimated triple point and critical point temperature were reasonable compared with experimental data.

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© 2024 Research Center for Computing and Multimedia Studies, Hosei University
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