Development of nano-structured material based on computer simulation of rod-like particles

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Recent development of nanotechnology recognizes importance of control of nano-scale structure. The fact that rod-like and disc-like hard particles show various liquid crystal structures indicates possibility of control of nano-structure by using dispersions of nano-scale hard particles. In this project we planned computer simulations that studied structures made by rod-like particles and disc-like particles. We also planned experiments with which we examined control of material property by adding rod-like particles or rod-like molecules.Spherocylinder is a model representing a rod-like particle. It is a cylinder each end of which is capped with a hemisphere. Its shape is determined by a sweep of the center of a sphere on a line segment. In this research project, we proposed novel type of model particle named spherical disc. It is an extension of the spherocylinder to a disc-like shape. Its shape is determined by a sweep of the center of a sphere on a disc.We examined results of Monte Carlo simulation of binary mixtures of parallel hard spherocylinders and hard spheres to propose an approximation form of equation-of-state of the mixtures. Molecular dynamics simulation of the mixtures shows that formation of smectic layer structure disturbs interlayer diffusion of molecules.Simulation results of monodisperse hard spherical discs indicates that disc-like particles show strong affinity to form columns. Simulation snapshots show local column structures in global isotropic structures. Dispersed column clusters of discs is observed in Monte Carlo simulation of binary mixtures of hard spherical discs of different diameters.