Preparation, Thermal Behavior, and Conformational Stability of HMX/Cyclopentanone Cocrystallization

Yuting Tao, Shaohua Jin, Tongbin Wang, Chongchong She, Kun Chen, Junfeng Wang, Lijie Li*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

1 引用 (Scopus)

摘要

The cocrystallization of 1,3,5,7-tetranitro-1,3,5,7-tetrazolidine (HMX) with cyclopentanone was achieved via a controlled cooling method, followed by comprehensive characterization that confirmed the α-configuration of HMX within the cocrystal. The enthalpy of dissolution of HMX in cyclopentanone was assessed across a range of temperatures using a C-80 Calvert microcalorimeter, revealing an endothermic dissolution process. Subsequently, the molar enthalpy of dissolution was determined, and kinetic equations describing the dissolution rate were derived for temperatures of 303.15, 308.15, 313.15, 318.15, and 323.15 K as follows: dα⁄dt = 10−2.46(1 − α)0.35, dα⁄dt = 10−2.19(1 − α)0.79, dα⁄dt = 10−1.76(1 − α)1.32, dα⁄dt = 10−1.86(1 − α)0.46, and dα⁄dt = 10−2.02(1 − α)0.70, respectively. Additionally, molecular dynamics (MD) simulations investigated the intermolecular interactions of the HMX/cyclopentanone cocrystallization process, demonstrating a transformation of HMX from β- to α-conformation within the cyclopentanone environment. Theoretical calculations performed at the ωB97XD/6-311G(d,p) level affirmed that α-HMX exhibited stronger binding affinity toward cyclopentanone compared to β-HMX, corroborating experimental findings. A comprehensive understanding of the dissolution behavior of HMX in cyclopentanone holds significant implications for crystal growth methodologies and cocrystallization processes. Such insights are pivotal for optimizing HMX dissolution processes and offer valuable perspectives for developing and designing advanced energetic materials.

源语言英语
文章编号711
期刊Crystals
14
8
DOI
出版状态已出版 - 8月 2024

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Tao, Y., Jin, S., Wang, T., She, C., Chen, K., Wang, J., & Li, L. (2024). Preparation, Thermal Behavior, and Conformational Stability of HMX/Cyclopentanone Cocrystallization. Crystals, 14(8), 文章 711. https://doi.org/10.3390/cryst14080711