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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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对TNT/PYRN共晶PBX的分子动力学模拟

Yu-Hang Han1,2, Xin-Yi Li1, Zhong-Liang Ma1

  • 1School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, People's Republic of China.

Journal of molecular modeling
|May 19, 2025
PubMed
概括

这项研究模型用聚合物添加剂的三二烯 (TNT) / 二烯 (PYRN) 超性爆炸物. TNT/PYRN/F2603表现出卓越的稳定性和启动能力,确定F2603为低脆弱性爆炸物的首选粘合剂.

关键词:
结合能量是有约束力的.机械性质 机械性质分子动力学 (MD) 模拟聚合物结合爆炸物 (PBX) 是一种聚合物结合的爆炸物.在TNT/PYRN中使用的Eutectic爆炸物.触发键的长度是触发键的长度

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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...