To provide a simulation method of a mesoscale which adequately takes in properties of molecule level without using an empirical parameter, and a program therefor.
The simulation method and program are suitably used, for example, to predict mesoscale information on materials. Specifically, a step is provided, in which a motion equation, which is obtained by reducing micro information from a motion equation of microscale, is introduced based on a fluctuation-dissipation theory. By this, the mesoscale information can be obtained while reducing computation time and computation resources. Then, a coefficient in the motion equation from which the micro information is reduced is found by an approximation equation to introduce a mesoscale motion equation. According to the simulation method and program, an effect on physical properties concerned, from a molecular-theoretical factor can precisely be estimated without using an empirical parameter.
MIYAZAKI TOSHIKUNI
Koji Yamamoto
Tatsuo Egami