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.
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Tsai, D.H. and Trevino, S.F.,J.Chem.Phys.,79, 1684 (1983); Trevino, S.F. and Tsai, D.H.,J. Chem. Phys. 81, 248 (1984).
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The project is supported by the National Natural Science Foundation of China.
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Zhiying, C., Jiaqiang, D. & Tsai, D.H. Molecular dynamical study of the energy relaxation processes after heating the vibrational degree of freedom in a diatomic molecular crystal. Acta Mech Sinica 4, 372–377 (1988). https://doi.org/10.1007/BF02486670
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DOI: https://doi.org/10.1007/BF02486670