Energy control of a molecular dynamics cell for the promotion of crystal phase transitions

Yoshiteru Yonetani, Kohei Yokoi

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A method for promoting crystal phase transitions in molecular dynamics (MD) simulations is proposed in which the temperature of a variable MD cell is controlled within the framework of the Parrinello-Rahman constant-pressure method. This control is independent of the temperature control of the molecules. The implementation makes it possible to perform MD simulations in which the temperature of the cell is high enough to enhance the deformation of the cell, while that of molecules is kept low so as not to lose the order of the crystal. The method successfully induced the phase transition of benzene crystals, which has not been obtained in MD simulations under usual conditions. Compared with the previously proposed method. i.e., momentum control of the cell, the present method is more favourable for reproducing experimentally observed structures.

Original languageEnglish
Pages (from-to)3915-3919
Number of pages5
JournalMolecular Physics
Volume100
Issue number24
DOIs
Publication statusPublished - 2002 Dec 20

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Phase Transition
promotion
Molecular Dynamics Simulation
Power control
Molecular dynamics
Phase transitions
molecular dynamics
Crystals
cells
crystals
Computer simulation
Temperature
Molecules
energy
simulation
temperature control
Benzene
Temperature control
molecules
Momentum

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Energy control of a molecular dynamics cell for the promotion of crystal phase transitions. / Yonetani, Yoshiteru; Yokoi, Kohei.

In: Molecular Physics, Vol. 100, No. 24, 20.12.2002, p. 3915-3919.

Research output: Contribution to journalArticle

Yonetani, Yoshiteru ; Yokoi, Kohei. / Energy control of a molecular dynamics cell for the promotion of crystal phase transitions. In: Molecular Physics. 2002 ; Vol. 100, No. 24. pp. 3915-3919.
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