A deep understanding of explosive sensitivities and their factors is important for safe and reliable ap-plications.However,quantitative prediction of the sensitivities is difficult.Here,reactive molecular dy-namics simulation models for high-speed piston impacts on explosive supercells were established.Simulations were also performed to investigate shock-induced reactions of various high-energy explo-sives.The fraction of reacted explosive molecules in an initial supercell changed linearly with the propagation distance of the shock-wave front.The corresponding slope could be used as a reaction rate for a specific shock-loading velocity.Reaction rates that varied with the shock-loading pressure exhibited two-stage linearities with different slopes.The two inflection points corresponded to the initial and accelerated reactions,which respectively correlated to the thresholds of shock-induced ignition and detonation.Therefore,the ignition and detonation critical pressures could be determined.The sensitivity could then be a quantitative prediction of the critical pressure.The accuracies of the quantitative shock sensitivity predictions were verified by comparing the impact and shock sensitivities of common ex-plosives and the characteristics of anisotropic shock-induced reactions.Molecular dynamics simulations quantitatively predict and rank shock sensitivities by using only crystal structures of the explosives.Overall,this method will enable the design and safe use of explosives.

Kun Yang;Lang Chen;Dan-yang Liu;De-shen Geng;Jian-ying Lu;Jun-ying Wu

State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing,100081,China

防务技术

[1]Kun Yang;Lang Chen;Dan-yang Liu;De-shen Geng;Jian-ying Lu;Jun-ying Wu-.Quantitative prediction and ranking of the shock sensitivity of explosives via reactive molecular dynamics simulations)[J].防务技术,2022(05):843-854

plosives

Quantitative,ranking,shock,sensitivity,explosives,via,reactive,molecular,dynamics,simulations,deep,understanding,sensitivities,their,factors,important,safe,reliable,ap,plications,However,difficult,Here,models,high,speed,piston,impacts,supercells,were,established,Simulations,also,performed,investigate,induced,reactions,various,energy,fraction,reacted,molecules,initial,changed,linearly,propagation,distance,wave,front,corresponding,could,be,used,as,specific,loading,velocity,Reaction,rates,that,varied,exhibited,two,stage,linearities,different,slopes,inflection,points,corresponded,accelerated,which,respectively,correlated,thresholds,ignition,detonation,Therefore,critical,pressures,determined,then,accuracies,predictions,verified,by,comparing,common,characteristics,anisotropic,Molecular,quantitatively,using,only,crystal,structures,Overall,this,method,will,enable,design

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