Drastically reduce the number of prototypes and length of time required for developing advanced functional materials
Achieve high throughput and advanced development of materials by applying computational science
●Perform approximate calculations using the mechanics equations governing
matter (materials) using computers (perform simulations)
●Perform simulations before creating prototypes of functional materials to shortlist candidates for prototype materials
Source: New Energy and Industrial Technology Development Organization, News Release: NEDO commences work on project to construct new methods for developing revolutionary materials.
Source:AIST Research Center for Computational Design of Advanced Functional Materials HP
In the meso (intermediate) domain, calculation methods from the micro domain coexist with those from the macro domain.
It is possible to bidirectionally link the micro and macro domains by using density, flow rate density, and energy density
Concentration field (macro) ⇄ Particle coordinates (first principles)
|Forward problems and inverse problems|
With regard to problems related to materials, it is not possible to directly solve inverse problems. By obtaining a large number of solutions to forward problems, including solutions for “divergent” materials, and applying techniques such as machine learning and deep learning to these data, it is possible to obtain estimated solutions to inverse problems.
Development of technology for designing carrier transport in multi-layered organic materials
Highly transparent thermochromic film, etc.
Development of technology for designing hybrid organic/inorganic 3D electronics materials
Hybrid organic/inorganic capacitors with high withstand voltage and high dielectricity
Development of technology for functional design of functional polymer nanostructured materials in multicomponent composition
Super engineering plastics, etc. with high heat resistance and high strength
Development of technology for comprehensive design of catalysts and fluid interfaces in flow reactors that enable free synthesis
Heat-stable transparent flexible heat-hardening resins, etc.
Development of core technology related to nanocarbon material processes
Heat-resistant wire harnesses for automobiles, conductors, and heat dissipation material
Wire harnesses, motors, and high-voltage wires, etc. for automobiles
Dielectric rubber, heat-resistant resins, heat dissipation materials, etc.