Exposed Facets and Surface Properties of Highly Explosive RDX Studied by the Crystal-Face-Indexing Method and Theoretical Calculations

• DOI: 10.1021/acs.cgd.3c01404
• Publication Date: 2024-04-16T12:38:43Z
• Authors: Liyuan Wei; Yiru Chen; Yongjie Li; Yiyi Xiao; Mi Yan; Jinkun Guo; Xianggui Xue; Qilong Yan; Yu Liu; Shiliang Huang
• Keywords: Facet (psychology); Crystal (programming language); Morphology

The crystal morphology of highly explosive cyclotrimethylenetrinitramine (hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)) has been characterized by the crystal-face-indexing method in combination with single-crystal X-ray diffraction and rotation imaging techniques. As a result, importance facets RDX crystals grown acetone dimethyl sulfoxide (DMSO) is on order (111) ≈ (210) > (021) (102) (001) (010) (100) (021), respectively. Crystal sizes have also measured along a-, b-, c-axes, which show less-preferred orientation than octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) crystals. In addition, {111} {210} good thermodynamic stability, while appearance other dynamically affected solution conditions during growth from hundred-micrometer scale to millimeter scale. After face indexing, surface models were built for dominant as well special {010} facet. On facet, outstanding H O atoms lead regular arrangement positive negative charges. For twisted grooves are observed Connelly model. More interestingly, large hollows dimensions 11.6 × 11.8 Å2 generated high adsorption ability DMSO molecules plays key role enhanced facet DMSO, evidenced molecular dynamics simulations. All these results can be applied control energetic will reference interfacial interaction both polymer-bonded explosives (PBXs) propellants.