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1. 发明专利

JP2004302589A Method for numerically analyzing adhesive force of organic coating on surface of metal 有权
公开(公告)号：JP2004302589A
公开(公告)日：2004-10-28
申请号：JP2003091904
申请日：2003-03-28
申请人： Kenji Azuma , Kurimoto Ltd , 健司東 , 株式会社栗本鐵工所
发明人： TORII HIDEYA , MICHIURA YOSHISADA , KITAGAWA MASAYOSHI , AZUMA KENJI
IPC分类号： G06F19/00
摘要： PROBLEM TO BE SOLVED: To use a computer simulation method for numerical analysis for evaluation of adhesion and cohesion in an interface of an organic coating on a surface of a metal. SOLUTION: The system calculates potential energy of an atom or a molecule constituting a metal surface and organic coating of analysis objects with a computer based on a molecular dynamic method and obtains the most stable structure that yields the minimum energy value. The system combines cyclic boundary models in the most stable structure of the organic coating and the metal, calculates a total energy value E 1 of the complex with a computer based on the molecular dynamics until it converges in chronological order to a certain value, and gains a complex energy having no chemical bonding. The system then calculates a total energy value E 2 of the complex using a computer based on the molecular dynamics with the most stable structure of the organic coating and the metal of the total energy E 1 as an initial arrangement until it converges in chronological order to a certain value, and gains the difference energy E=E 2 -E 1 that is adhesion of the organic coating to the metal surface. COPYRIGHT: (C)2005,JPO&NCIPI

2. 发明专利

JP2003294660A Method for predicting softening temperature of thermoplastic resin 审中-公开
标题翻译：预测热塑性树脂软化温度的方法
公开(公告)号：JP2003294660A
公开(公告)日：2003-10-15
申请号：JP2002095758
申请日：2002-03-29
申请人： Kenji Azuma , Kurimoto Ltd , 健司東 , 株式会社栗本鐵工所
发明人： TORII HIDEYA , MICHIURA YOSHISADA , KITAGAWA MASAYOSHI , AZUMA KENJI
IPC分类号： G01N25/04 , G06F17/50
摘要： PROBLEM TO BE SOLVED: To quickly and surely predict a softening temperature of a thermoplastic resin by calculating as efficiently as possible and simply, easily and surely evaluate a thermal property of the thermoplastic resin before synthesis.
SOLUTION: In a method for predicting the softening temperature of the thermoplastic resin with designed molecules by molecular simulation using molecular dynamics calculation, a molecular aggregation model comprises an aggregation of 300-5000 atoms having a molecular mass distribution approximated to a molecular mass distribution of the thermoplastic resin. The model is built by inputting data of the molecular mass distribution and density as an initial condition of calculation, the most stable structure in an amorphous state of the molecular aggregation model is found by the molecular dynamics calculation, a time-series change of interaction energy within and between molecules of the molecular aggregation model is found by simulation calculation using molecular dynamics when a temperature is changed in the most stable structure, and a temperature corresponding to an inflection point of an obtained energy convergence value is determined as a predicted value of the softening temperature.
COPYRIGHT: (C)2004,JPO
摘要翻译：要解决的问题：通过尽可能有效地计算，简单，容易且可靠地评价热塑性树脂在合成前的热性能，快速，可靠地预测热塑性树脂的软化温度。解决方案：在使用分子动力学计算通过分子模拟预测具有设计分子的热塑性树脂的软化温度的方法中，分子聚集模型包括具有近似分子量的分子量分布的300-5000个原子的聚集分布热塑性树脂。该模型通过输入分子质量分布和密度数据作为计算的初始条件，通过分子动力学计算发现分子聚集模型的非晶态最稳定的结构，相互作用能量的时间序列变化在分子聚集模型的分子之间和之间通过使用分子动力学的模拟计算发现，当温度在最稳定的结构中变化时，与获得的能量收敛值的拐点相对应的温度被确定为软化温度。版权所有（C）2004，JPO

3. 发明专利

JP2004332070A System for analyzing combinedness of substrate to organic coating film 审中-公开
公开(公告)号：JP2004332070A
公开(公告)日：2004-11-25
申请号：JP2003131885
申请日：2003-05-09
申请人： Kenji Azuma , Kurimoto Ltd , 健司東 , 株式会社栗本鐵工所
发明人： TORII HIDEYA , MICHIURA YOSHISADA , KITAGAWA MASAYOSHI , AZUMA KENJI
IPC分类号： C23C14/12 , C23C14/54 , C23C26/00
摘要： PROBLEM TO BE SOLVED: To provide a system for analyzing a combining state between an organic film and a substrate by a computer simulation.
SOLUTION: This system is provided with: an input device, in which a designing condition of molecular structures of the organic film as an analyzing objective and the substrate forming this film; a numerical calculation/analyzing device, in which a molecular designing program moved with an instruction from this input device and a simulation program calculating the organic film combined state on the surface of the substrate, are composed, a data storing /extracting device, in which the numerical value data of the molecular structures of the substrate and the film, are classified and stored to make the data base; and an output device, in which the data extracted from this data storing/extracting device, is outputed.
COPYRIGHT: (C)2005,JPO&NCIPI

4. 发明专利

JP2004301535A Method for analyzing bonding state of organic film on surface of metal 审中-公开
公开(公告)号：JP2004301535A
公开(公告)日：2004-10-28
申请号：JP2003091809
申请日：2003-03-28
申请人： Kenji Azuma , Kurimoto Ltd , 健司東 , 株式会社栗本鐵工所
发明人： TORII HIDEYA , MICHIURA YOSHISADA , KITAGAWA MASAYOSHI , AZUMA KENJI
IPC分类号： G01N33/20
摘要： 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.
COPYRIGHT: (C)2005,JPO&NCIPI

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