Polymer physics, Molecular simulation
To realize a new data-driven material design based on statistical physics, it is necessary to understand the structure and dynamics of materials from a molecular theory. Through molecular simulations and large-scale calculations, I have studied the physical properties and structures of polymers, biomolecules, biomaterials, ceramic materials, etc.
For soft matter materials, it was difficult to model the complex structure of the actual material, and the elucidation of the physical properties on the molecular scale was delayed compared to the macroscopic experimental facts. Since soft matter is a collection of molecules that express structures and functions and has a hierarchically ordered structure, it is necessary to understand the structure and physical properties widely from the molecular level to the mesoscale. Furthermore, many components determine the system. Therefore, clarifying which component is important and at which scale, is essential to understand the phenomenon. In actual materials, I think that considering the detailed structure of the atomic scale, the difference in composition, and the electronic states are needed to understand the structure and physical properties of molecular aggregates. Thus, I have performed multi-scale modeling and simulation using quantum chemistry calculations, all-atom simulations, and coarse-grained simulations based on chemistry, engineering, physics, and information science.
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