Development of hard particles simulator for detailed control of mesoscopic structure

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This project developed a simulation software that aims molecular simulation of system of hard particles of general shapes. The project was divided into three sub-themes: 1. Development of simulator 2. Control of mesoscale -structure of materials by dispersed particles, and 3. Application of the simulator for scientific problem. Following are results of these three sub-themes.1. We named the simulator as ESCARGOT which stands for Equilibrium StruCture of hARd General ObjecTs. Simulation of this program is based on repulsive interaction between particles. We designed the program architecture that consists of base general part and extension part. We arranged the extension part to be tuned for each problem of applications. Version (Vex) number of the simulator was developed to 5. We decide that data format of Ver. 5 is used forever for future development.2. For control of structure of materials by dispersed particles, we studied ferroelectric polymer PVDF in which organo-clay was dispersed. We indicated that dispersion of the clay affects the crystallization of PVDF and resultant sample shows hysteresis of responding electric displacement to electric field. We showed that small amount of clay content induces remarkable effect indicating application possibility.3. Simulator was tested for several problems: liquid crystal structure of chiral molecules, volume control of polymerizing resin, system size effect for simulation results, and so on. We indicated by using hard repulsive particles that change in sign of molecular chirality induce change in sign of rotation of cholesteric helix. We indicated for system of dimmerizing molecules that there are both cases of volume expansion and volume shrinkage. For the problem of system size effect for simulation results, we tested the case of system of spherical rods. For this system we indicated that remarkable change appears in simulation results between numbers of molecules 45 and 90.