熱貯蔵密度を増やすために非天然糖アルコールの計算設計:既存の有機相変化材料を超えて
Taichi Inagaki1,2, Toyokazu Ishida1,2
1Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST) , Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
Journal of the American Chemical Society
|August 10, 2016
まとめ
研究者らは,熱エネルギー貯蔵を強化するために,新しい糖類アルコールを計算的に設計しました. これらの材料は,現在の有機相変化材料 (PCM) よりも著しく高い熱貯蔵密度を持つ可能性を示しています.
科学分野:
- 材料科学
- コンピュータ化学
- エネルギー貯蔵
背景:
- 効率的な熱エネルギー管理はエネルギー節約社会にとって不可欠であり,大量の熱エネルギーを貯蔵できる材料が必要です.
- 糖類アルコールは熱貯蔵密度が高いため,相変化材料 (PCM) の有望な候補です.
研究 の 目的:
- 熱貯蔵性能を向上させる 新しい非自然な糖類アルコールを コンピューターで設計する
- 高性能PCMの開発に向けたステップとして,これらの設計された分子の熱貯蔵密度を予測する.
主な方法:
- 特定のガイドラインに従って非天然糖アルコールのシリコ分子設計 (線形骨格,分離されたOH群,さらには炭素原子).
- ランダム検索と第一原理計算を用いた結晶構造の予測.
- 熱貯蔵密度を測定する分子シミュレーション
主要な成果:
- 設計された非天然糖類は,約450〜500kJ/kgの熱貯蔵密度を示しています.
- これは,知られている有機PCMの典型的最大値である約350kJ/kgより大幅に高い.
- 分子歪みとヴァン・ダー・ワールズエネルギーは,H結合結晶の熱貯蔵密度を高める重要な要因として特定された.
結論:
- 計算により設計された非天然糖類は,優れた熱エネルギー貯蔵の可能性を示しています.
- これらの材料の熱貯蔵密度を最適化するために,同位体選択は不可欠です.
- この研究は,高性能PCMの電気静止学以外の複数のエネルギー要因を考慮することの重要性を強調しています.
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