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Please use this identifier to cite or link to this item: http://hdl.handle.net/10087/833

Title: Molecular Dynamics Simulation of Single Particle Dynamics of Tetrachloromethane over the Wide Temperature Range
Authors: Nakagawa, Tetsuo
Urakawa, Hiroshi
Kajiwara, Kanji
Hayashi, Soichi
Issue Date: 2001
Publisher: 群馬大学教育学部
Citation: 群馬大学教育学部紀要 自然科学編. 49, 117-127 (2001)
Abstract: A molecular dynamics (MD) simulation, which includes all degrees of freedom of atomic motion, has been performed for liquid tetrachloromethane (CCl4) over the wide temperature range from 261.26 (near melting point) to 557.43 K (near critical temperature). The translational diffusion coefficient D of the molecular center-of-mass and first and second rank reorientational correlation times 〓1R(l = 1, 2) of the unit vector along the C-C1 axes are simulated at four temperatures. The simulated activation energies Ea values for both D and 〓2R are in better agreement with the experimental ones than our previous simulated ones, and it has been found that our simulation model is reasonable and well reproduced in the real liquid CCl4.
URI: http://hdl.handle.net/10087/833
Appears in Collections:第49巻 (2001)

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