Development of new materials using Materials Informatics (MI)

Using Matlantis™, we elucidate reaction mechanisms on complex catalyst surfaces and search for high-performance catalysts. In virtual screening for novel catalysts in methanol synthesis, calculations that would take years with conventional simulations were completed in just a few weeks. Experimental results confirmed that the proposed catalyst significantly outperforms existing catalysts. We will drive efficient catalyst development by leveraging this platform using Matlantis™.

Using advanced simulation technologies such as Matlantis™, we design lubricants and greases. After estimating actual structures using analytical data, we perform large-scale simulations with LightPFP, enabling more realistic reproduction of phenomena. An example of the results applied to grease is shown in the figure. We were able to clarify for the first time the factors that cause differences in grease performance based on molecular structure and establish design guidelines. We are also promoting the creation of next-generation lubricants by utilizing this simulation technology for a wide range of applications, including lubricants for automobiles, home appliances, and industrial processes.
(Click here for the Lubricant R&D page)

We develop multiscale simulation and materials discovery technologies based on Matlantis™ that bridge structure and properties across microscopic, mesoscopic, and macroscopic scales.
These technologies enable both the elucidation of complex phenomena emerging at distinct spatial and temporal scales, as well as the design of novel materials that enhance product performance while reducing process costs to form a mutually reinforcing cycle.
As an illustrative example, a novel method for screening additives that facilitate efficient polymerization has been developed, which led to a significant reduction in the number of required experiments.
In this example, the design of high-performance materials is accelerated through the development of coarse-grained potentials using adhesion analysis of material interfaces using Matlantis™ and mechanical property evaluation using LightPFP.

Our company, alongside HPC SYSTEMS and Matlantis Corporation, have jointly developed GRRM20 with Matlantis. This functionality uses GRRM on MatlantisTM to complete the automatic exploration of chemical reaction pathways at an unprecedented speed.