| 摘要 |
PROBLEM TO BE SOLVED: To preliminarily estimate the oxidative deteriorations of a plurality of polymers so as to perform an inspection experiment of oxidative deterioration only with respect to a candidate polymer. SOLUTION: In the screening method of the oxidative deterioration state of the polymer, the proton affinity on the oxidative deterioration candidate site atom of a numerical body model, which comprises polymerizing a plurality of monomers, is calculated by quantum chemistry calculation using the numerical body model in order to specify the oxidative deterioration candidate site in the polymer obtained by polymerizing the monomers (S100, S102 and S104) and the number of protons is increased and decreased to add protons to the oxidative deterioration candidate site atom in the magnitude order of the proton affinity obtained by calculation corresponding to the intensity of acidity in order to screen the oxidative deterioration state (S106). Then, structural optimization is performed by quantum chemistry calculation using the numerical body model for calculation to which protons are added (S108) to calculate the decomposition of the numerical body model (S110). COPYRIGHT: (C)2008,JPO&INPIT
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