Molecular dynamical study of the energy relaxation processes after heating the vibrational degree of freedom in a diatomic molecular crystal |
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Authors: | Chen Zhiying Ding Jiaqiang D H Tsai |
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Institution: | (1) Institute of Mechanics, Academia Sinica, Beijing, China;(2) 10400 Lloyd Road, 20854 Potomac, MD, USA |
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Abstract: | Energy relaxation processes initiated by sudden heating of the vibrational degree of freedom were studied with molecular dynamical
method. A unit cell of bee structure containing 128 diatomic molecules with periodic boundary conditions was considered. Compound
Morse potential was assumed as the atom-atom interactions. It was found that the logarithra of the equilibration time depends
linearly upon a factorf
21 which is proportional to the frequency ratio of the intra- and inter-molecular vibrations.
The project is supported by the National Natural Science Foundation of China. |
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Keywords: | molecular dynamics relaxation molecular crystal |
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