Development of Multi-Physics Simulator Based on Quantum Chemical Molecular Dynamics Method and Its Application to Low-Carbon Mechanical Systems

Abstract

By the recent advancements of nano-technology, “chemical reactions” at nano-scale significantly affect the mechanical property and performance at macro-scale, therefore the electronic-level control of the chemical reaction is essential even in heavy and large mechanical systems. Especially, because the functions of the mechanical systems are generated by “motion”, electronic-level understanding of the multi-physics phenomena including the “chemical reaction” and “friction, impact, stress, fluid, electric field, heat etc.” is very important. Therefore, we thought that the introduction of the quantum chemistry to the mechanical engineering field is a promising approach thus we have developed a multi-physics simulator based on quantum chemical molecular dynamics method. Furthermore, we realized its successful applications to a wide variety of low-carbon mechanical systems.