Understanding colossal barocaloric effects in plastic crystals

F. B. Li, M. Li, X. Xu, Z. C. Yang, H. Xu, C. K. Jia, K. Li, J. He, B. Li and Hui Wang ()
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F. B. Li: Central South University
M. Li: Central South University
X. Xu: Central South University
Z. C. Yang: Central South University
H. Xu: Changsha University of Science & Technology
C. K. Jia: Changsha University of Science & Technology
K. Li: Center for High Pressure Science and Technology Advanced Research
J. He: Central South University
B. Li: Shenyang National Laboratory (SYNL) for Materials Science, Institute of Metal Research, Chinese Academy of Sciences
Hui Wang: Central South University

Nature Communications, 2020, vol. 11, issue 1, 1-8

Abstract: Abstract Plastic crystal neopentylglycol (NPG) exhibits colossal barocaloric effects (BCEs) with record-high entropy changes, offering exciting prospects for the field of solid-state cooling through the application of moderate pressures. Here, we show that the intermolecular hydrogen bond plays a key role in the orientational order of NPG molecules, while its broken due to thermal perturbation prominently weakens the activation barrier of orientational disorder. The analysis of hydrogen bond strength, rotational entropy free energy and entropy changes provides insightful understanding of BCEs in order-disorder transition. External pressure reduce the hydsrogen bond length and enhance the activation barrier of orientational disorder, which serves as a route of varying intermolecular interaction to tune the order-disorder transition. Our work provides atomic-scale insights on the orientational order-disorder transition of NPG as the prototypical plastic crystal with BCEs, which is helpful to achieve superior caloric materials by molecular designing in the near future.

Date: 2020
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DOI: 10.1038/s41467-020-18043-1

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