[11a-E215-1~7] CS.10 Code-sharing session of 6.5&7.5

10:45 AM - 11:00 AM JST(1:45 AM - 2:00 AM UTC)English Presentation

[11a-E215-7] Theoretical study of Rochow-Müller process reaction pathway using ML potential

〇(PC)Jeffrey Tanudji¹, Michio Okada^1,2, Tomohiko Nakamura³, Yuji Kobayashi³, Tetsuya Inukai³ (1.IRS, U. Osaka., 2.Grad. Sci. U. Osaka, 3.Shin-Etsu Co. Ltd.)

Keywords:

Reaction pathway,Theoretical modeling

The Rochow-Müller process is an important method for producing silicone, which relies on the dissociative adsorption and recombination of 2 molecules of CH₃Cl with a Si atom to create the final product named M2. However, the reaction mechanisms are not well known, due to its complex nature and multiple pathways. Using a machine-learning model developed from density functional theory calculations, we studied the reaction pathways for Rochow-Muller reaction through MACE wrapped in Python environment. It reveals multiple interesting outcomes, which are then compared to DFT. It was found that while M2 can be constructed, various steps act as bottlenecks of the reaction process due to the high energy requirements. More detailed explanations will be given in the presentation.