[10a-N302-1~11] 18.1 Materials Informatics

11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[10a-N302-8] Hierarchical Simulation and Persistent Homology Analysis of Aggregate Structures in Fuel Cell Catalyst Ink

〇Rei Shibata¹, Yoshiharu Mori², Koichiro Kato^1,3 (1.Grad. Sch. Eng., Kyushu Univ, 2.Grad. Sch. ISEE., Kyushu Univ, 3.CMS, Kyushu Univ)

Keywords:

simulation,Fuel Cell,persistent homology

In this study, the aggregate formation of ionomers in proton exchange membrane fuel cell catalyst inks was analyzed using hierarchical simulation. First, mesoscale aggregate formation was reproduced by dissipative particle dynamics, using χ parameters derived from quantum chemical calculations as the interaction parameters. The resulting aggregates were then converted to all-atom models by reverse mapping for detailed analysis, and persistent homology analysis was applied to characterize the connectivity of the aggregates.