期刊文献+

含能材料分子设计与性能预估研究 被引量:1

Molecular design and property prediction of energetic materials
原文传递
导出
摘要 本文应用主成分分析(PCA)、遗传算法(GA)等方法进行变量选择确定对含能材料爆轰性能影响显著的分子结构描述符,再用偏最小二乘(PLS)和人工神经元网络等方法建立含能材料预测模型。通过预测模型进行计算,预测密度、爆速、生成焓和爆压等爆轰性能参数。与已知的爆轰性能参数比较,其准确度可达到98%。这说明了模型的准确性,可以用于未知含能材料的爆轰性能的预测。 The paper focuses on employing partial least squares(PLS) and artificial neural network( ANN ) based on principal component analysis(PCA) and generic algorithm( GA) input selection of molecular structure descriptors of energetic materials, a quantitative model about quantitative structure-detonation relationship(QSDR) was established. The QSDR model could predict the detonation property of energetic compound. The results showed that the yield model reflected the complex relationship between the structure and the detonation property, and had high predicting accuracy.
出处 《计算机与应用化学》 CAS CSCD 北大核心 2007年第12期1714-1716,共3页 Computers and Applied Chemistry
基金 国防科工委重大专项及国家自然科学基金资助项目(No.20675063).
关键词 含能材料 分子设计 性能预估 energetic materials, molecular design, property prediction
  • 相关文献

参考文献3

二级参考文献46

  • 1罗一帆,陈剑经,许旋,赖步英,冯清春.HEPT 类似物的电子结构与抗 HIV 活性的关系研究[J].计算机与应用化学,2004,21(5):665-668. 被引量:7
  • 2罗一帆,许旋,陈剑经,陈子超.非核苷类逆转录酶抑制剂抗HIV活性与其分子结构的关系[J].计算机与应用化学,2005,22(2):117-120. 被引量:3
  • 3张永旭,吕春绪,刘大斌.重结晶法制备纳米RDX[J].火炸药学报,2005,28(1):49-51. 被引量:22
  • 4Alba L R, Pamela K. Weaponization and Characterization of Nanoenergetics[M]. Defenst Applications of Nanomaterials (ACS Symposium Series Book), Oxford: Oxford University Press, 2003.
  • 5Ramaswamy A L Kaste,P.Nanoscale studies for environmentally benign explosives & propellant[A]. Proceedings of the Meeting on Advances in Rocket Propellant Performance[C]. Denmark, 2002.176.
  • 6Pamela J,Kaste B. Novel energetic materials for the future force: the army pursues the next generation of propellants and explosives [J]. The Amptiac Newsletter, 2004,8(4):85-89.
  • 7Ronaldl, Atkins. Advanced Energetic Materials[OL]. http://books.nap.edu/catalog/10918.html, 2003.
  • 8Miziolek, A,W.Defense applications of nanomaterials (ACS Symposium Series Book)[M]. Oxford: Oxford University Press,2003.1-5.
  • 9Steven, Brueck R J. Implications of emerging microand namotechnologies[OL],http://books.nap.edu/catalog/10582.html,2003.
  • 10Miziolek A W,Nanoenergetics: an emerging technology area of national importance[J]. The Amptica Newsletter, 2002,6(1):43-48.

共引文献59

同被引文献5

引证文献1

二级引证文献11

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部