分子动力学模拟在推进剂组分物理化学性能研究中的应用进展
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摘要
从推进剂的主要组分(氧化剂、黏合剂、增塑剂、金属颗粒、固化剂和键合剂)出发,综述了分子动力学模拟方法在固体推进剂研究中的应用,总结了分子动力学方法对推进剂组分的微观结构、热分解和力学性能等特性的模拟。指出分子动力学方法可预测固体推进剂中单一组分的宏观性能;初步对推进剂开展了固化和热分解反应动力学研究,可从分子层面了解其固化以及热分解机理;对推进剂的配方及其组分性质做出较好的预测,减少实验成本。建议未来分子动力学方法在固体推进剂中应用的重点研究方向为推进剂多组分配方体系的物理化学性能、推进剂固化和热分解反应动力学,同时也要进一步提高模拟计算的精度。附参考文献77篇。
Starting from the main components of propellants(oxidant,binder,plasticizer,metal particle,curing agent and bonding agent),the application of molecular dynamics simulation methods in the research of solid propellants was reviewed,and the simulation of the microstructure,thermal decomposition,and mechanical properties etc. characteristics of propellant components by molecular dynamics methods was summarized. It is pointed out that the macroscopic properties of a single component in solid propellant can be predicted by the molecular dynamics method. The curing and thermal decomposition reaction kinetics of propellant has been preliminary studied,which can understand the solidification and thermal decomposition mechanism from the molecular level and can be used to better predict the propellant formulation and its component properties,which can reduce the cost of the experiment. It is suggested that the key research direction of the application of molecular dynamics methods in solid propellants in the future are the physical and chemical properties of multi-component propellant formulation system,and the kinetics of curing and thermal decomposition reactions of propellant. At the same time,the accuracy of simulation calculations should be further improved. 77 references are attached.
Starting from the main components of propellants(oxidant,binder,plasticizer,metal particle,curing agent and bonding agent),the application of molecular dynamics simulation methods in the research of solid propellants was reviewed,and the simulation of the microstructure,thermal decomposition,and mechanical properties etc. characteristics of propellant components by molecular dynamics methods was summarized. It is pointed out that the macroscopic properties of a single component in solid propellant can be predicted by the molecular dynamics method. The curing and thermal decomposition reaction kinetics of propellant has been preliminary studied,which can understand the solidification and thermal decomposition mechanism from the molecular level and can be used to better predict the propellant formulation and its component properties,which can reduce the cost of the experiment. It is suggested that the key research direction of the application of molecular dynamics methods in solid propellants in the future are the physical and chemical properties of multi-component propellant formulation system,and the kinetics of curing and thermal decomposition reactions of propellant. At the same time,the accuracy of simulation calculations should be further improved. 77 references are attached.
引文
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