非天然糖醇的计算设计以增加热储存密度:超出现有的有机相变材料
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
概括
研究人员通过计算设计出新的糖醇来增强热能储存. 这些材料的热储密度可能比目前的有机相变材料 (PCM) 高得多.
科学领域:
- 材料科学
- 计算化学
- 能量储存
背景情况:
- 有效的热能管理对于节能社会至关重要,需要能够储存大量热能的材料.
- 糖醇是相变材料 (PCM) 的有希望的候选物,因为它们的热储密度很高.
研究的目的:
- 通过计算设计具有增强热储存性能的新型非天然糖醇.
- 预测这些设计的分子的热储密度,作为开发高性能PCM的一步.
主要方法:
- 在非天然糖醇的分子设计中,遵循特定的指导方针 (线性骨干,分离的OH组,甚至是碳原子).
- 使用随机搜索和第一原则计算预测晶体结构.
- 分子模拟以确定热储密度.
主要成果:
- 设计的非天然糖醇具有大约450-500kJ/kg的预测热储密度.
- 这远高于已知的有机PCM的典型最大值约350kJ/kg.
- 分子扭曲和范德瓦尔斯能量被确定为增加H结合晶体的热储密度的重要因素.
结论:
- 通过计算设计的非天然糖醇显示出优越的热能储存潜力.
- 异构体选择对于优化这些材料的热储密度至关重要.
- 这项研究强调了在高性能PCM中考虑静电以外的多种能源因素的重要性.
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