• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational studies on polynitrohexaazaadmantanes as potential high energy density materials
【24h】

Computational studies on polynitrohexaazaadmantanes as potential high energy density materials

机译：作为潜在的高能量密度材料的聚硝基六氮杂金刚烷的计算研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Polynitrohexaazaadamantanes (PNHAAs) have been the subject of much recent research because of their potential as high energy density materials (HEDMs). The B3LYP/6-31G* method was employed to evaluate the heats of formation (HOFs) for PNHAAs by designing isodesmic reactions. The HOFs are found to be correlative with the number (n) and the space orientations of nitro groups. Detonation velocities (D) and detonation pressures (P) were estimated for PNHAAs by using the well-known Kamlet-Jacobs equations, based on the theoretical densities (F) and HOFs. It is found that D and P increase as n ranges from 1 to 6, and PNHAAs with 4-6 nitro groups meet the criteria of an HEDM. When n is over 6, F of PNHAAs slightly increases; however, the chemical energy of detonation (Q) decreases so greatly that both D and P decrease. The calculations on bond dissociation energies suggest that the N-N bond be the trigger bond during the pyrolysis initiation process of each PNHAA, and with increasing n, N-N bond dissociation energy (EN-N) decreases on the whole, that is to say, the relative stability of PNHAAs decreases. All EN-N(s) of PNHAAs are more than 30 kcal(.)mol(-1), which further proves that four PNHAAs with 4-6 nitro groups can be used as the candidates of HEDMs. Considering the synthesis difficulty and the performance as an energetic compound, we finally recommended 2,4,6,8,10-pentanitrohexaazaadamantane as the target HEDM for PNHAAs.
机译：聚硝基六氮杂十二烷基金刚烷（PNHAA）由于具有高能量密度材料（HEDM）的潜力而成为最近的研究对象。 B3LYP / 6-31G *方法用于通过设计等渗反应来评估PNHAA的形成热（HOF）。发现HOF与硝基的数目（n）和空间取向相关。基于理论密度（F）和HOF，通过使用众所周知的Kamlet-Jacobs方程估算PNHAA的爆炸速度（D）和爆炸压力（P）。发现D和P随着n从1至6增加而增加，并且具有4-6个硝基的PNHAAs满足HEDM的标准。当n大于6时，PNHAAs的F略有增加;但是，爆炸的化学能（Q）大大降低，以至于D和P均降低。对键解离能的计算表明，在每个PNHAA的热解起始过程中，NN键是触发键，随着n的增加，NN键的解离能（EN-N）总体上减小，即相对PNHAAs的稳定性降低。所有PNHAA的EN-N均大于30 kcal（.mol）（-1），这进一步证明了四个具有4-6个硝基的PNHAA可用作HEDM的候选者。考虑到合成难度和作为高能化合物的性能，我们最终建议使用2,4,6,8,10-五硝基六氮杂金刚烷作为PNHAAs的目标HEDM。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号