| 摘要 |
<p>A method for analyzing behavior of a structure made of a micro-inhomogeneous material, whose micro-structure includes plural constituent materials, and for optimally designing the micro-structure, uses a unified procedure of a molecular simulation method and a homogenization analysis. According to the method, the behavior of the micro-inhomogeneous material structure is analyzed and the micro-structure is optimally designed by (a) finding particle-data such as positions, velocities and/or accelerations of all particles of atoms and/or molecules that consist of the constituent materials and their interfaces of the micro-inhomogeneous material under given physicochemical conditions by using a molecular simulation method; (b) determining bulk properties as functions of the particle-data of each constituent material and their interfaces of the micro-inhomogeneous material by applying a statistical thermodynamics procedure to the particle-data; (c) applying a homogenization analysis in which the bulk properties are used for predicting behavior of the structure by calculating field variables distributed in the micro-inhomogeneous material; (d) judging whether the bulk properties are feasible for the constituent materials by comparing the field variables in each constituent material and interfaces with the bulk properties given by the preceding statistical thermodynamics procedure; (e) if not, applying the steps (a) to (d) repeatedly after changing the given physicochemical conditions; (f) judging whether the micro-structure is appropriate in the sense that the field variables are allowable, if the micro-inhomogeneous material is artificial; and (g) if not, applying the steps (a) to (f) repeatedly after changing geometry and/or type of the constituent material(s). <IMAGE></p> |
