Large scale molecular dynamics simulation of nucleation in supercooled NaCl

Takahiro Koishi; Kenji Yasuoka; Toshikazu Ebisuzaki

doi:10.1063/1.1622371

Large scale molecular dynamics simulation of nucleation in supercooled NaCl

Takahiro Koishi, Kenji Yasuoka, Toshikazu Ebisuzaki

Department of Mechanical Engineering

Research output: Contribution to journal › Article

26 Citations (Scopus)

Abstract

Quenching molecular dynamic (MD) simulation in a large NaCl system was carried out to estimate the critical nucleus size directly without using the nucleus theory. The special purpose computer MDGRAPE-2 was used for the large scale MD simulation. The free boundary condition and periodic boundary condition were used to compare the effect of the difference in boundary conditions. The temperatures after quenching were 740 K and 640 K. Solid ions were distinguished from liquid ions by using the Voronoi analysis.

Original language	English
Pages (from-to)	11298-11305
Number of pages	8
Journal	Journal of Chemical Physics
Volume	119
Issue number	21
DOIs	https://doi.org/10.1063/1.1622371
Publication status	Published - 2003 Dec 1

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ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

Cite this

Koishi, T., Yasuoka, K., & Ebisuzaki, T. (2003). Large scale molecular dynamics simulation of nucleation in supercooled NaCl. Journal of Chemical Physics, 119(21), 11298-11305. https://doi.org/10.1063/1.1622371

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10.1063/1.1622371