Two-Temperature Scaling for Molecular Dynamics Simulation at Constant Temperature

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概要

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• Molecular dynamics simulations for a binary system are carried out using a temperature scaling procedure under isothermal conditions to keep the temperature constant.However, the temperature of each atomic species are diverse in the cases of component atoms with significantly different masses. The causes of the deviation of atomic temperatures in the ordinary scaling method with one thermostat are examined.The deviations appear when the mass ratio of light atoms to heavy is below 0.4.We apply the two-temperature control method using different heat baths for individual species to render the temperatures of the two different species the same, although this generally breaks the momentum conservation law as reported by Nose[Mol.Phys.57(1986)187 and Prog.Theor.Phys.Suppl.(1991)No.103, 1].It is found that the deviation from the conservation law of the system is not very large and the method is useful except under extraordinary conditions.

• 社団法人応用物理学会の論文
• 2000-08-15

著者

• Honda Takuya

  School Of Knowledge Science Japan Advanced Institute Of Science And Technology

• MAE Kazuki

  School of Knowledge Science, Japan Advanced Institute of Science and Technology

• FUKUSHI Daigo

  School of Materials Science, Japan Advanced Institute of Science and Technology

• Mae Kazuki

  School Of Knowledge Science Japan Advanced Institute Of Science And Technology

• Fukushi Daigo

  School Of Materials Science Japan Advanced Institute Of Science And Technology

関連論文

• Molecular Dynamics Simulation of Martensitic Transformations in NiAl Alloy Using the Modified Embedded Atom Method (Condensed Matter: Structure, Mechanical and Thermal Properties)
• Molecular Dynamics Simulation of Hydrogen Absorbing Palladium : Turnover of Hydrogen Absorption Heat into Palladium
• Two-Temperature Scaling for Molecular Dynamics Simulation at Constant Temperature

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