METHOD AND DEVICE FOR ANALYZING ADSORPTION OR ABSORPTION PROCESS

摘要

PROBLEM TO BE SOLVED: To molecularly simulate a process or state for adsorbing/absorbing plural molecules to the inside/surface of a substance. SOLUTION: The method for molecularly simulating a process or a state for adsorbing/absorbing plural molecules to the inside/surface of a substance is provided with a CMC process for adsorbing/absorbing molecules to the inside/ surface of the subject by a canonical Monte Carlo method and an RC process for storing adsorbed/absorbed structure and defining the stored structure as initial structure to be used for the CMC process in succeeding repeated calculation. Then operation including the two processes is repeated.