含能材料起爆前“热点”形成及演化分子反应机理研究

项目名称： 含能材料起爆前“热点”形成及演化分子反应机理研究

项目编号： No.21203012

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 彭亚晶

作者单位： 渤海大学

项目金额： 24万元

中文摘要： 含能材料的广泛应用除了给人们带来各种物质利益和增强改造自然的能力外，由于其组成复杂, 敏感度高, 服役环境复杂，也给人类带来了巨大的安全隐患。尽可能详细准确地理解含能材料起爆前反应动力学过程对安全性含能材料的发展及避免或减少损伤性爆炸事故的发生十分重要。本项目将以缺陷晶体和完美晶体含能材料为对象，采用第一性原理和分子动力学方法，并结合相干反斯托克斯拉曼光谱（CARS）实验，研究含能材料分子及材料内部缺陷对热或冲击压力的响应规律。明确热或冲击作用下含能材料分子内或分子间能量转移方式、化学键断裂时序、主要反应路径、产物结构分布，以及分子聚集状态对反应特性的影响规律，进而在分子水平上通过理论和实验相结合的方法来探索含能材料起爆前"热点"形成及其演化的微观机制。为含能材料的设计、反应过程控制提供理论依据。项目的研究成果预期将对提高武器系统性能和工业应用炸药的安全性具有重要的理论和现实意义。

中文关键词： 含能材料；热点；缺陷；起爆机理；CARS光谱

英文摘要： Although broad applications of energetic materials bring various benefits and enhance ability to alter nature, it also brings tremendous security threat due to complex composing, high sensitivity, and complex service conditions. It is very important for improving security and avoiding or decreasing the occur of damnifing explosive accident that detailed and accurate understanding of the reaction dynamics before initiation in energetic materials.In this project, molecular simulation methods assitant with experiment of Coherent Anti-Stokes Raman Spectrum (CARS) are used to investigate the response law of energetic molecule and inner defect on heat or impact pressure. We will clarify intramolecular or intermolecular energy transfer manner, time sequence of rupture for chemical bond, main reaction path, product structure, and the influences of molecular structure and congested state on reaction propeties. The aim is to explore in molecular level the micro-mechanism of "hot spot" formation and evolvement before initiation of energetic mateirials. These researches can provide theoretical basis for design of energetic materials and control of reaction process. The research results of this project are expected to be of theoritical and realistic significance and for improving weapon performance and security of industria

英文关键词： energetic materials；hot spots；defect；initiation mechanism；CARS spectra