【摘要】 综述了高能量密度材料计划的由来和目标、计算机辅助分子设计在研究开发中的作用,分张力环和笼形化合物、氮杂环化合物、无环化合物、氮簇和氧簇分子、激发态材料5大类讨论了它们实现高能的机理和研究开发现状,运用国外量子化学研究成果说明了它们结构和稳定性,提出未来将按三个层次,即近、中、远三阶段发展的学术观点,分析了各阶段研究重点、关键技术和开发前景。更多还原

【Abstract】 An overview of the HEDM project and the application of computer-aided molecule design in HEDM development were presented.The energetic mechanism and R & D status of 5 categories of HEDM,i.e.strained-cyclic and caged compound,azacyclic compound,noncyclic compound,nitrogen-and oxygen-cluster molecules and exited-state matter,were discussed,and an explanation of their molecular structure stability was given via quantum chemistry research achievements.An opinion of three-stage(near-,mid-and long-terms) development prospects was put forward,and major matters in each stage were forecasted.更多还原