Apparatus for calculating glass transition temperature of amorphous polymer, method and program thereof

摘要

PROBLEM TO BE SOLVED: To calculate a glass transition temperature while suppressing variation of calculation results.SOLUTION: In a calculation device for a glass transition temperature of an amorphous polymer, information including a molecular structure of an amorphous polymer is acquired (S1), a mean square deviation (MSD) for every temperature of the amorphous polymer is calculated by a molecular dynamic simulation using the acquired information (S2 to S6), the approximation curve of the mean square deviation with respect to the temperature is calculated (S7), curvature of the approximation curve is calculated to obtain a change of the curvature with respect to the temperature (S8), and the temperature when the curvature has the maximum value in the change of the curvature with respect to the obtained temperature is calculated as the glass transition temperature (S9).