METHOD OF ANALYZING MUTUAL ACTION OF INORGANIC COMPOUND SURFACE AND ORGANIC MOLECULE

PROBLEM TO BE SOLVED: To decrease arithmetic period by improving the accuracy of arithmetic result when performing arithmetic for obtaining mutual action of an organic molecule and an inorganic compound, in designing a new rubber product. SOLUTION: Using semi-empirical molecular orbital calculation software, Scigress Explorer MOPAC2006, molecular structures of existable amine molecules are created, and the three-dimensional structure to minimize heat of formation is determined as the most stable structure of the amine molecules. Next, in a crystal of inverse fluorite structure that is a surface model of steel cord, the shortest part L having the shortest length of the surface model, and the longest part M having the longest molecular length of the amine molecules having the most stable structure are defined, and a surface model in which the shortest part L is larger than the longest part M is created by using Materials Explorer ver5.0. Further, with the (110) plane as an adhesive surface layer model, the mutual action is analyzed by bringing the amine having the most stable structure into contact with the adhesive interface. COPYRIGHT: (C)2011,JPO&INPIT