[17p-K505-1~13] 23.1 Joint Session N "Informatics"

2:00 PM - 2:15 PM JST(5:00 AM - 5:15 AM UTC)

[17p-K505-5] Bayesian inference of PTRF-XAFS measurements using data-analysis framework 2DMAT

〇(M2)Akito Nakano^1,2, Takeo Hoshi¹, Satoru Takakusagi³ (1.NIFS, 2.Tottori Univ., 3.ICAT)

Keywords:

Bayesian inference,surface catalyst,supercomputer Fugaku

We have applied our own data analysis framework, 2DMAT, to polarized total reflection fluorescence-X-ray absorption fine structure (PTRF-XAFS) measurements, which is an advanced measurement in the field of catalysis. As a method test, for the Ni/σ-MBA/TiO₂(110) surface system, the 3D coordinates of the nearest S and O atoms were analyzed with the Ni atom on the surface as the origin. We have confirmed that the Bayesian posterior probability distribution can be obtained even when the solution (atomic coordinates) is not uniquely determined, through reliable Bayesian inference by parallelized Monte Carlo calculations using supercomputers like “Fugaku”.