Study On The Virtual Synthesis Of Energetic Compounds And New Type Of Nano-energetic Materials

Energetic compounds especially the compounds containing the chemical elements of CHNO are the most extensive and most worthy of further studying in the field of national defense.Therefore,the study of energetic materials and the synthesis of new type of energetic materials were particularly important to energetic researchers.However,there are some disadvantages that the time of cost to develop the new type of energetic materials is so long and their performance testing requires a large amount of manpower and material resources.Therefore,there is an urgent need for a more efficient synthetic method without dangerous.So the birth of computer-aided synthesis brings opportunities to develop of new type of energetic materials.It is not only can avoid the waste of manpower and materials that caused by the unreasonable synthetic routes,but also can eliminate the risks in the synthesis process.The method also plays an important role in the synthesis and studying of new type of energetic materials.This article built the computer-aided energetic compounds synthesis system which is based on the principles of computer-aided synthesis.It includes the establishment of the energetic compounds database,the refining of splitting rules of energetic compounds which containing the chemical elements of CHNO.The last,a new type of energetic material A-Al is characterized and studied.There are four chapters in this article:1)In the first chapter,it introduces the cheminformatics and the development of computer-aided organic synthesis.The new types of energetic materials are also summarized in this chapter.2)In the chapter 2,the energetic compounds database and energetic compounds synthesis route database are established and completed.On the base of the reaction database about nitrogen heterocycles compounds,the database content is further expanded.The synthesis reaction database of various types of energetic compounds which including the chemical elements of CHNO are established.The database includes all the basic informations of the compounds and synthetic routes reported in the literature.All of these compounds are in"The Performance Handbook of New energy compounds"(supported by Xi’an Modern Chemistry Research Institute).3)The third chapter is the core content of the designing systems of compound synthetic routes,which including the various energetic compounds synthetic routes designed and the refining of the energetic compounds containing the chemical elements of CHNO splitting rules.The splitting rules of extracting the CHNO energetic compounds via the"cutting method",which includes monocyclic,bicyclic,polycyclic and clathrate energetic compounds.4)Based on the used of computer-aided design synthetic routes in the first and the second chapters,the fourth chapter is about the characterization and evaluation of a new type of nano-energetic material A-Al.By contrasting with commercial nanomaterial ALEX,the new type of energetic material A-Al reflects its superiority as the new type of material on the particle size,morphology and stability.The study of this new material provides an important guidance for the future application of this new type of energetic materials in the field of national defense.