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    • 5. 发明专利
    • Method for analyzing bonding state of organic film on surface of metal
    • JP2004301535A
    • 2004-10-28
    • JP2003091809
    • 2003-03-28
    • Kenji AzumaKurimoto Ltd健司 東株式会社栗本鐵工所
    • TORII HIDEYAMICHIURA YOSHISADAKITAGAWA MASAYOSHIAZUMA KENJI
    • G01N33/20
    • PROBLEM TO BE SOLVED: To provide a more accurate and rapid behavior analyzing and evaluating method in relation to a process for forming an organic film on the surface of a metal before the synthesis of an organic film compound and a film forming experiment.
      SOLUTION: The potential energies in an atomic or molecular unit of the surface of the metal to be analyzed and the organic film on the surface of the metal are respectively calculated on the basis of a molecular dynamic method by a computer to culculate the most stable structures being the minimum energy values thereof. This calculation is performed using a monomer model as a unit in relation to the organic film and performed in relation to the surface of the metal by constructing the periodic boundary model of a crystal state. Next, the total energy value (=the potential energy value of the periodic boundary model of the surface of the metal-the potential energy value of the monomer model of the organic film) of the most stable structure model wherein the organic film and the periodic boundary model are combined is repeatedly calculated on the basis of molecular kinetics so as to be converged to a definite value to simulate the most stable structure model by the computer. When the total energy value is converged to the definite value, the organic film on the surface of the metal is determined to be stable and the bonded state of the organic film at this time of the behavior reaching the bonded state is analyzed.
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