An experimental and theoretical study on the growth of plate-like β-HMX crystals in the hydroxylated interlayer space

Yuting Tao; Jinjiang Xu; Haobin Zhang; Shiliang Huang; Zuoyin Yang; Jie Sun; Ming Lei

doi:10.1039/d1cp00959a

An experimental and theoretical study on the growth of plate-like β-HMX crystals in the hydroxylated interlayer space

Phys Chem Chem Phys. 2021 Jun 2;23(21):12340-12349. doi: 10.1039/d1cp00959a.

Authors

Yuting Tao¹, Jinjiang Xu², Haobin Zhang², Shiliang Huang², Zuoyin Yang³, Jie Sun², Ming Lei³

Affiliations

¹ State Key Laboratory of Chemical Resource Engineering, Institute of Computational Chemistry, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, P. R. China. leim@mail.buct.edu.cn yangzy@mail.buct.edu.cn and Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-327, Mianyang, Sichuan 621900, P. R. China. sunjie@caep.cn.
² Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-327, Mianyang, Sichuan 621900, P. R. China. sunjie@caep.cn.
³ State Key Laboratory of Chemical Resource Engineering, Institute of Computational Chemistry, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, P. R. China. leim@mail.buct.edu.cn yangzy@mail.buct.edu.cn.

PMID: 34019605
DOI: 10.1039/d1cp00959a

Abstract

Plate-like β-HMX crystals are grown in the hydroxylated interlayer space using a crystallization technique combining the cooling crystallization and solvent-antisolvent methods. The obtained crystals have been investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), and atomic force microscopy (AFM). The experimental results indicate that the most morphologically important face of the plate-like β-HMX crystals is the (011) face adopting a layer-by-layer growth mode. Meanwhile, molecular dynamics (MD) simulations were performed to study the crystal morphology in HMX crystal growth in the hydroxylated interlayer space based on a modified attachment energy (MAE) model. The calculated results show that the major face is the (011) face and the interaction energies between the crystal face and the hydroxylated interlayer are in the order of (011) > (110) > (020), which agree well with the experimental results above.