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DFFとSciMAPSによる二次電池用電解質の検討

DFFの力場とSciMAPSの分子動力学計算機能によるリチウムイオン二次電池の有機液体電解質とLiTFSA塩の挙動を推算

Direct Force Fieldの力場TEAMと材料設計支援プラットフォームSciMAPSの分子構築機能、拡散係数計算の機能を利用して5つの有機液体電解質とそのLiTFSA塩を含んだ場合の系を計算し、各化学種の拡散挙動、配位状態の解析を行う。

  • ソフトウェア(ミドル・ドライバ・セキュリティ等)
  • 有機液体電解質

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