Notice of exhibit at the 18th Molecular Science Symposium

PFCC will participate in the Molecular Science Symposium to be held in Kyoto from Wednesday, September 18, 2024.

Academic information

Date: Wednesday, September 18th – Saturday, September 21st, 2024
Venue: Kyoto University Yoshida Campus

Exhibition information

Date and time: 10:00-17:00 each day
Exhibition Venue: Kyoto University Yoshida Campus, Yoshida South Campus, International and Advanced Education School Building 2F (Poster Venue 1)

Poster presentation information

Date and Time: Day 3, Friday, September 20th, 13:30 – 15:05
Presentation venue: Venue P
Presentation title: Analysis of wet etching reaction mechanism using general-purpose neural network potential
Summary of the presentation:
As semiconductor manufacturing technology becomes finer, it is becoming increasingly important to improve the wet etching process using dilute hydrofluoric acid (HF) to remove oxide films from substrate surfaces. Although there have been several previous studies, such as MD and DFT calculations using ReaxFF, no elementary reactions have been reported in the presence of multiple water molecules, which is close to the actual wet etching environment.
In recent years, neural network potentials (NNPs) have been actively developed, making it possible to study reaction paths of several hundred atoms at high speed with DFT-level accuracy. The PFP we developed is one of the NNPs that emphasizes versatility, and there have been many reports of its use in studying surface reactions and reactions in multi-component systems.
Although PFP allows rapid consideration of reaction pathways, it remains difficult to comprehensively consider complex reactions, including important processes other than fluorination, such as molecular and H+ transfer, etc. Therefore, we used the SC-AFIR method, which realizes automatic search for relative position changes of molecules and reaction pathways between molecules, to comprehensively consider reactions.
In this presentation, we will report the analysis results of the fluorination process obtained by reaction path exploration.

Presenter

Kota Matsumoto

March 2021: Graduated from the Maeda Laboratory at the Graduate School of Science and Technology, Hokkaido University
Joined ENEOS Corporation in April of the same year
・Research into material development using computational chemistry, Matlantis verification development
・GRRM20 with Matlantis interface development
April 2024: Seconded to Preferred Computational Chemistry, Inc. (PFCC)
・Customer Success for Matlantis
・Application development using Matlantis, presentations at academic conferences