理论方法在新型含能材料的设计和研发中起到非常重要的作用.本研究介绍了含能材料理论设计中所遇到的问题,如从微观上估算含能化合物的密度、生成热、稳定性及爆轰性能等.并讨论了含能聚合物界观参数的计算方法:1)基于优化的分子结构,求得含能金属配合物分子周围的电子云包覆体积,然后由公式求得包覆密度作为其晶体密度近似值;2)含能化合物的生成热根据原子化方案,进行数值计算;3)以五种小分子氮氢化合物和六种四嗪化合物的热分解机理为例,阐述采用将从头算分子动力学(ab initio MD)和从头算分子轨道理论(ab intio MO)结合起来研究含能化合物热分解机理的可靠性;4)含能材料的爆轰性能,基于各个元素的Lennard-Jones势参数等,由反应物及产物的VLW状态方程,进行数值求解;5)采用DPD方法可用于研究含能聚合物的界面性质.上述性能的计算可为新型含能材料的探寻提供有价值的信息.%Theoretical methods play significant parts in design and exploitation of advanced energetic materials.In this review,some important problems in the theoretical design of energetic materials in our study were introduced in detail,including evaluating the densities,heats of formation (HOFs),thermal decomposition mechanisms and detonation properties of usual energetic compounds.It was suggested that the combined ab initio MD and ab intio MO study can successfully revealed the dissociation mechanisms for some simple hydronitrogen compounds.Additionally,the interface interactions of the incompatible energetic copolymer blends in the presence of block copolymers and plasticizers were discussed.And the effect of nanorods on the interface of immiscible A/B homopolymer blends was also indicated.Results show that Dissipative particle dynamics (DPD) are useful analysis tools for studying the self-assembly of energetic polymers and can give physical insight into the problem.The calculation of the above properties may provide useful information for the molecular design of novel high energetic density materials.
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