SF6代替に向けたガス分子空間の高速スクリーニング

カテゴリ: 論文誌(論文単位)

グループ名: 【A】基礎・材料・共通部門

発行日: 2024/07/01

タイトル(英語): High-Throughput Screening of Gaseous Molecule Space for Developing SF6 Alternatives

著者名: 嶋川　肇（東京大学大学院 工学系研究科 電気系工学専攻），梅本　貴弘（東京大学大学院 工学系研究科 電気系工学専攻），熊田　亜紀子（東京大学大学院 工学系研究科 電気系工学専攻），佐藤　正寛（東京大学大学院 工学系研究科 電気系工学専攻）

著者名(英語): Hajime Shimakawa (School of Engineering, The University of Tokyo), Takahiro Umemoto (School of Engineering, The University of Tokyo), Akiko Kumada (School of Engineering, The University of Tokyo), Masahiro Sato (School of Engineering, The University of Tokyo)

キーワード: SF6代替，絶縁破壊強度，分子探索，量子化学計算，機械学習　　SF6 alternative，dielectric breakdown strength，molecular screening，quantum chemical calculation，machine learning

要約(英語): Sulfur hexafluoride (SF6) is a powerful insulating gas, yet its global warming potential (GWP) of 25,200 compels us to urgently seek eco-friendly alternatives. Various experiments and computations have been conducted to develop SF6 alternatives that fulfill requirements for dielectric breakdown strength, GWP, and boiling point. However, the efforts has been hindered by limited experimental results as well as inadequate computational performance to extrapolatively predict gas properties of unknown molecular structures. Thus, this study conducts high-throughput screening of gaseous molecule space using quantum mechanics-assisted machine learning model. This exploration has expanded the existing small-molecule space to encompass 3 × 108 molecules, a 1500-fold increase over databases, equivalent to registration efforts spanning 4.5 × 104 years. The computational results identify potential candidates that pose high breakdown strength at low-temperature and high-pressure conditions while maintaining low GWP. These findings lead to crucial insights into the next steps of computational design and experimental verification for SF6 alternatives.

本誌: 電気学会論文誌A（基礎・材料・共通部門誌） Vol.144 No.7 （2024）

本誌掲載ページ: 293-298 p

原稿種別: 論文／日本語

電子版へのリンク: https://www.jstage.jst.go.jp/article/ieejfms/144/7/144_293/_article/-char/ja/