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On the basis of extensive experimental works about heterogeneous catalysts, we developed various software for the design of automotive catalysts such as Ultra-Accelerated Quantum Chemical Molecular Dynamics (UA-QCMD), which is 10 million times faster than the conventional first principles molecular dynamics, mesoscopic modeling software for supported catalysts (POCO2), and mesoscopic sintering simulator (SINTA) to calculate sintering behavior of both precious metals (e.g., Pt, Pd, Rh) and supports (e.g., Al2O3, ZrO2, CeO2, or CeO2-ZrO2). We integrated the previous programs in a multiscale, multiphysics approach for the design of automotive catalysts. The method was efficient for a variety of important catalytic reactions in the scope of the automotive emission control. We demonstrated the efficiency of our approach by comparing our data with experimental results including both simple laboratory experiments and chassis dynamometer exhaust gas emission control experiments.

Mercury porosimetry (MP) is one of the analytical methods to measure the porosity and the pore size distribution of porous materials. We have developed a new method of digital mercury porosimetry (DMP) for characterizing the porous structure by simulating the measuring processes of MP without using any mercury. Firstly, the contact angle between the mercury and the substance surfaces is theoretically calculated by quantum chemical molecular dynamics. Secondly, a group of images showing the porous structure is obtained with an X-ray computed tomography scanner, and then a three-dimensional digital model is reconstructed connecting the pores/substances boundaries between each image. Thirdly, mercury intrusion which is a fundamental process of the MP method is digitally simulated. The digital mercury intrudes into pores of the digital model from its circumference with the theoretically calculated contact angle.