CALCULATION METHOD FOR INTERACTION POTENTIALS BETWEEN FILLERS

摘要

PROBLEM TO BE SOLVED: To figure out parameters of interaction potentials among fillers, above all the Lennard-Jones potential, by calculation.SOLUTION: A method by which interaction potentials among fillers blended in polymeric material are calculated by using a computer comprises a simulation step S5 of calculating free energy F of a filler model 4 on the basis of the mean field theory by using the filler model 4 and a polymer model 6 arranged in a predetermined virtual space 3 and a calculation step S6 of calculating the parameter of the Lennard-Jones potential by approximating the free energy F to the Lennard-Jones potential.