Journal of Advanced Marine Engineering and Technology

The Korean Society of Marine Engineering (한국마린엔지니어링학회)
권호 표지

Surface Phenomena of Molecular Clusters by Molecular Dynamics Method

분자운동력학법에 의한 분자괴의 표면현상

  • Maruyama, Shigeo (Department of Mechanical Engineering, The university of Tokyo) ;
  • Matsumoto, Sohei (Department of Mechanical Engineering, The university of Tokyo) ;
  • Ogita, Akihiro (Department of Mechnical Engineering, The university of Tokyo)
  • Published : 1996.06.01
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Abstract

Liquid droplets of water and argon surrounded by their vapor have been simulated by the milecular dynamics method. To explore the surface phenomena of clusters, each molecule is classified into 'liquid', 'surface', or 'vapor' with respect to the number of neighbor molecules. The contribution of a 'surface' molecule of the water cluster to the far infrared spectrum is almist the same as that of the 'liquid' molecule. Hence, the liquid-vapor interface is viewed as geometrically and temporally varying boundary of 'liquid' molecules with only a single layer of 'surface' molecules that might have different characteristics from the 'liquid' molecules. The time scale of the 'phase change' of each molecule is estimated for the argon cluster by observing the instantancous kinetic and potential energies of each molecule. To compare the feature of clusters with macroscopic droplets, the temperature dependence of the surface tension of the argon cluster is estimated.

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References

  1. Transport Phenomena Science and Technology Calculation of Infrared Specira by Molecular Dynamics Method Matsumoto, S.;Maruyama, S;Shoji, M.;B.-X. Wang(ed.)
  2. 2nd JSME-KSME Thermal Engng. Conf Far Infrared Spectrum of Water by Molecular Dynamics Method Matsumoto, S;Maruyama, S.
  3. J. Chem. Phys. v.60 no.4 Improved Simulation of Liquid Water by Molecular Dynamics Stillinger, F. H.;Rahman, A.
  4. Advan. Magn. Reson. v.3 Correlation Functions for Molecular Motion Gordon, R. G.
  5. J. Chem. Phys. v.74 no.9 Molecular Dynamics and Spectra.Ⅰ.Diatomic Rotation and Vibration Berens, P. H.;Wilson, K. R.
  6. J. Chem. Phys. v.95 no.3 A Molecular Dynamics Study of the Far Infrared Spectrum of Liquid Water Guilloi, B.
  7. J. Chem. Phys. v.81 no.1 A Molecular Dynamics Study of Liquid Drops Thompson, S. M.(et al.)
  8. J. Chem. Phys. v.96 no.1 Molecular Dynamic of the Surface Tension of a Drop Nijmeijer, M. J. P.(et al.)