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Technology&Development

How to achieve high-throughput development of advanced functional materials

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

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 

How to achieve high-throughput development of advanced materials

Source: New Energy and Industrial Technology Development Organization, News Release: NEDO commences work on project to construct new methods for developing revolutionary materials.

R/D STRATEGY

R/D STRATEGY
R/D STRATEGY

Basic Idea of Materials Design by Multiscale Simulation

Basic Idea of Materials Design by Multiscale Simulation

Source:AIST Research Center for Computational Design of Advanced Functional Materials HP

Basic Idea of Materials Design by Multiscale Simulation

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)

What are forward problems and inverse problems?

Forward problems and inverse problems
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.

Idea for achieving rapid development of materials

Anticipated research and development results on the path to commercialization

Semiconductor materials

Development of technology for designing carrier transport in multi-layered organic materials

Highly transparent thermochromic film, etc.

Semiconductor materials

Dielectric materials

Development of technology for designing hybrid organic/inorganic 3D electronics materials

Hybrid organic/inorganic capacitors with high withstand voltage and high dielectricity

Dielectric materials

Ultra-high performance polymers

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

Ultra-high performance polymers

Ultra-high performance catalysts(functional chemicals)

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.

Ultra-high performance catalysts(functional chemicals)

Nano-carbon materials(CNT/graphene)

Development of core technology related to nanocarbon material processes

Heat-resistant wire harnesses for automobiles, conductors, and heat dissipation material

Development of core technology related to nanocarbon material processes

Wire harnesses, motors, and high-voltage wires, etc. for automobiles

Development of core technology related to nanocarbon material processes

Dielectric rubber, heat-resistant resins, heat dissipation materials, etc.

Development of core technology related to nanocarbon material processes

Flexible displays/lighting