Effect of solvent on the crystal morphology of royal demolition explosive |
| |
| Authors: | WANG Dong-xu CHEN Shu-sen LI Yan-yue YANG Jia-yun WEI Tian-yu LI Li-jie |
| |
| Affiliation: | 1. School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;2. Gansu Yinguang Chemical Industry Group Co Ltd, Baiyin 730900, China |
| |
| Abstract: | Important crystal faces that dominate the crystal morphology of royal demolition explosive (RDX) in vacuum were analyzed with the attachment energy (AE) method. Molecular dynamics (MD) simulations were used to calculate the interaction energies between these crystal faces and different solvent molecules for an attachment energy correction. Growth habits in the presence of different solvents were generated. The results showed that some crystal faces in solutions became morphologically more important than that in vacuum while others became less important. Thus, crystal shape and surface property changed a lot with the variation of crystal faces. The results from calculation were in agreement with those from the re-crystallization experiment, which indicated that cyclohexanone (CH) was a promising solvent to modify the crystal morphology of RDX for obtaining products with regular shape and high purity, while butyrolactone (BL) played a great role in improving the surface electrostatic property of RDX. |
| |
| Keywords: | royal demolition explosive (RDX) crystal morphology solvent molecular dynamics attachment energy |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《北京理工大学学报(英文版)》浏览原始摘要信息 |
|
点击此处可从《北京理工大学学报(英文版)》下载全文 |
