A002 液体水における分子間エネルギー伝搬とその熱伝導への寄与に関する分子動力学的研究

概要

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Intermolecular energy transfer (IET) is a dominant factor in heat conduction in liquid. The IET in liquid water and its contribution to macroscopic heat conduction under a temperature gradient was analyzed by a molecular dynamics simulation. Intermolecular energy exchange rates (IEERs) for both the translational and rotational motion of molecules were defined and their characteristics examined. The IEER of hydrogen-bonded molecules and non-bonded molecules have different characteristics. In the present study, the effective rate of the IET was assumed to be proportional to the magnitude of the IEER that oscillates with a high amplitude. Based on the characteristics of the IEER, contributions of the translational and rotational IET between hydrogen-bonded molecules and non-bonded molecules to macroscopic heat conduction were evaluated. The evaluated results were compared with the results of a MD simulation of heat conduction under a constant temperature gradient, and good qualitative agreement between the predicted value and the simulated result were found. The rotational IET was found to be dominant as compared with the translational IET, and the contribution of hydrogen-bonded molecules to heat conduction was found to be relatively small. The possibility of a mechanism that cancels the IET between distant molecules and the development of a precise model for this mechanism was also discussed.
2001-07-31