イオン性液体とイオン性液体結晶の熱物理的振る舞いを予測するための新しい体積ベースのアプローチ
Yulia V Nelyubina1, Alexander S Shaplov1, Elena I Lozinskaya1
1A. N. Nesmeyanov Institute of Organoelement Compounds , Vavilova Str., 28, Moscow 119991, Russia.
Journal of the American Chemical Society
|August 2, 2016
まとめ
溶解点のようなイオン液体の性質は,X線散離データから導かれたイオン量を用いて予測できます. この方法はイオン液晶の振る舞いを正確に予測し,新しい材料の設計に役立ちます.
科学分野:
- 材料科学
- 物理化学
- クリスタルグラフィー
背景:
- イオン性液体 (ILs) の性質を予測するには,しばしば体積に基づく経験的関係を使用する.
- 離子体積の正確な決定は,これらの予測に不可欠です.
研究 の 目的:
- バーダーの分割を用いてイオン体積を正確に決定する方法を開発する.
- 溶解点と液晶の振る舞いを予測するための体積ベースの相関を確立する.
- イオン液晶 (ILC) の合理的な設計を可能にします.
主な方法:
- 電子密度のバードル分割を利用した.
- データベースのアプローチで得られたX線分光データを使用した.
- 1テトラデシル3メチルミダゾリウム塩と1アルキル3メチルミダゾリウム ILCを分析した.
主要な成果:
- アニオンの量とILの融点の間の線形相関が確立され,より大きなアニオンはより低い融点を生み出します.
- イオン体積が液晶メソファースの発生と安定性と線形的に相関することを示した.
- ボリュームベースの予測コンセプトをILCに順調に転送しました.
結論:
- 正確なイオン体積は,ベーダーの分割とX線微分法を使用して決定することができます.
- ボリュームベースの相関は,ILの性質とILCの振る舞いを予測するための強力なツールを提供します.
- このアプローチは,新しいイオン液体と液晶の合理的な設計を容易にする.
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