功能化石墨烯材料作为纳米能源复合材料在推进系统中应用的计算模拟研究

In this project, we will systematically carry out first principles studies on the functionalization of graphene-based materials as nanoenergetic composites in propulsion systems, aiming at developing and establishing a computational methodology for investigating the thermodynamic properties and energetic performances of the nanocomposites and further providing guidelines for the material design in relevant fields. We will first focus on the functionalization of graphene oxide with high-nitrogen content molecules, investigating the reaction process and mechanism and revealing the important roles of the structural characteristics of graphene-based materials and the molecular ligands of high-nitrogen content molecules in the assembling of composites. Theoretical models will be established and used in further investigations. Hereafter, we will perform simulations on the thermal decomposition of functionalized graphene composites to study their high-temperature decomposition mechamism and illustrate the energetic performances and characteritics of the composites as nanopropellant materials.In addition, we propose to introduce metallic clusters into the nanoporous frame constructed by functionalized graphene materials to further improve the performance of the mixture as nanoenergetic materials. We will study the structural and thermochemical properties of the mixture and tackle the agglomeration problem of metallic clusters. The potential applications as a new type of nanopropellant material will be discussed.

本项目拟通过系统开展一系列以第一性原理为基础的理论计算模拟，发展建立一套用于设计纳米复合推进剂材料和研究其在实验条件下各项热化学性质的理论模拟方法。我们拟首先研究富氮高能分子功能化氧化石墨烯的反应过程和机理，阐述石墨烯材料的结构特征和富氮高能分子配件在反应中所起的重要作用，并为下一步研究建立基本理论模型；进而研究石墨烯／富氮高能分子复合材料的高温热分解机制，揭示所提出的石墨烯复合材料作为纳米推进剂材料的特性和功效；此外，我们提出通过引入金属簇，进一步增强功能化石墨烯材料做为纳米推进剂材料的性能。我们将首先建立由金属簇－石墨烯－富氮高能分子组成的混合材料的理论模型，研究其结构特点和热化学性质以及金属簇高温凝聚问题，探讨其作为新型推进剂材料的可行性。

通过在研期间紧密系统的以密度泛函理论为基础，结合第一性原理分子动力学的理论模拟研究，我们发展建立了一套适用于碳基纳米高能复合推进剂材料设计及物性分析的理论模拟方法。我们在碳基推进剂材料设计、化学性质以及燃烧性能分析等方面获得重要进展。取得的主要成绩包括: （1）阐述了功能化石墨烯材料的结构特点（晶格缺陷和表面功能团）对于合成高能复合材料反应活性的影响；（2）发现了高氮碳基复合材料结构与电子态的新奇关联效应；（3）揭示了高氮碳基复合材料的高温热分解过程和微观机制。相关研究成果已被应用到中国工程物理研究院关于含能材料的相关任务中。在本项目的资助下，项目组成员在国际知名期刊上发表了四篇学术论文，2篇论文在审。研究成果获得国际同行的关注和引用。

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