Development of Multi-Scale Simulation System for Development of Innovative Functional Materials

– Release of simulation system developed to shorten material development periods by domestic industry –

Researchers: Research Center for Computational Design of Advanced Functional Materials


  • Development of nine simulation programs that support functional materials with various industrial applications
  • Enables material design over a wide length scale from molecular scale to component scale
  • Use of this simulation system and AI technology is expected to shorten material development periods
Examples of multi-scale simulation system application


Energetic research and development on the use of computational science and simulations for molecular and material design has been conducted in various fields such as pharmaceuticals and inorganic materials for purposes such as creation of new drug discovery infrastructure and functional materials. However, organic and polymeric materials have multi-scale hierarchical structures that cannot be expressed simply by molecular structure. Such hierarchical structures greatly influence material functions, so a computational simulation approach was not yet established and a new approach was desired.


AIST developed a multi-scale simulation system as a core technology to support the development of innovative functional materials, in collaboration with the Research Association of High-Throughput Design and Development for Advanced Functional Materials (ADMAT), and released the simulation system to the public. This multi-scale simulation system was created by developing, expanding, and linking computational simulators based on theories and methods for functional materials. The system consists of nine simulators that mainly target organic and polymeric functional materials. Use of this multi-scale simulation system together with AI technology and data science is expected to greatly shorten material development periods by domestic industry.

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