| Cite this article as: Mao Jian-Sen,Wang Bao-Guo,Chen Ya-Fang,Tian Xin,Zhao Wen-Hu,Zhang Yan-Liang,Kang Jian-Cheng. Molecular dynamics simulation of microcosmic effect of HTPB on properties of PYX explosive [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 011002 (in Chinese) |
| Molecular dynamics simulation of microcosmic effect of HTPB on properties of PYX explosive |
| Hits 164 Download times 31 Received:May 11, 2023 Revised:June 04, 2023 |
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| DOI
10.19855/j.1000-0364.2025.011002 |
| Key Words
PYX/HTPB Heat-resistant explosive Molecular dynamics Sensitivity Mechanical properties |
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| Abstract
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| In order to investigate the effects of hydroxy-terminated polybutadiene (HTPB) as a polymer binder on the properties of 2,6-bisamino-3,5-dinitropyridine (PYX) heat-resistant explosive at the microscopic level, molecular dynamics (MD) methods were employed to establish a model of PYX/HTPB polymer bonded explosive (PBX) on the (0 1 1) crystal plane of PYX. We simulated its binding energy, cohesive energy density, radial distribution function and mechanical properties. Results indicated that PBX had the highest binding energy at 298K, which decreased with the increasing temperature. The cohesive energy density of PYX and PBX also decreased with temperature, with PBX exhibiting a 20% decrease compared to PYX. The radial distribution function revealed the involvement of hydrogen bonds and van der Waals forces between PYX and HTPB molecules. Additionally, the addition of HTPB reduced PYX stiffness and improved its ductility. |
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