Method for creating molecular model for improving mechanical isotropy in molecular model of crosslinked rubber, and apparatus for executing the method

摘要

PROBLEM TO BE SOLVED: To provide a molecular model of crosslinked rubber which is created in a predetermined procedure, in which occurrence of anisotropy of dynamic properties is suppressed.SOLUTION: The method includes: a step of generating crosslinking agent particles at predetermined coordinates; a step of generating polymer particles between a predetermined pair of the crosslinking agent particles generated previously; a step of generating a predetermined chemical bond between the crosslinking agent particle and polymer particle, and polymer particles located in a predetermined bonding distance region from each of the above particles; and a step of creating a molecular model by performing balancing in a structure model obtained in the step of generating the chemical bond, at a predetermined pressure and temperature. Further, the step of generating the crosslinking agent particles includes a step of arranging the crosslinking agent particles in an equally distributed manner spatially over the orthogonal three-axis directions.SELECTED DRAWING: Figure 2