TKX-50/MDNI共晶的分子动力学模拟

Molecular Dynamics Simulation of TKX-50/MDNI Cocrystal

为了探究5,5′-联四唑-1,1′-二氧二羟胺(TKX-50)与1-甲基-4,5-二硝基咪唑(MDNI)形成共晶的可能性,进一步改善其热感度,提升其应用前景,构建了5种不同摩尔比的TKX-50/MDNI共晶体系,运用Malerials Studio软件中的分子动力学模拟方法,分析了相互作用能、内聚能密度、力学性能等与组分摩尔比的关系。结果表明,在5种共晶体系中,当TKX-50和MDNI摩尔比为1∶3时,修正结合能最大,表明此时两组分间的相互作用最强,组分间的相容性和稳定性也最好,此时更有可能形成共晶;内聚能密度分析与引发键键长分析表明,当TKX-50/MDNI共晶体系中MDNI占比越大时,体系的内聚能密度越大,引发键最大键长越小,体系的热感度更低,降感效果更好;力学性能分析表明,MDNI的引入可以在一定程度上改善TKX-50的刚性,增强延展性,且TKX-50和MDNI摩尔比为1∶1时,力学性能改善效果最佳。

To explore the possibility of the formation of cocrystal between TKX-50 and MDNI,decrease its thermal sensitivity and improve the application prospects,five different molar ratios of TKX-50/MDNI cocrystal models were constructed for molecular dynamics simulation.The molecular dynamics simulation method in Materials Studio software was used to analyze the relationship between interaction enery,cohesive enery density,mechanical properties,and component molar ratio.The results show that among the five cocrystal models,the cocrystal of TKX-50/MDNI with molar ratio of 1∶3 has the highest modified binding energy.It is indicated that the interaction between the two components is the strongest,as well as the best compatibility and stability,leading to higher feasibility of cocrystal formation.The analysis of cohesive energy density and trigger bond length shows that the larger proportion of MDNI in the cocrystal,the greater cohesive energy density,the smaller maximum trigger bond length,the lower thermal sensitivity,and the better desensitization effect.Mechanical property analysis shows that the introduction of MDNI can improve the rigidity and ductility of TKX-50 to a certain extent.The cocrystal of TKX-50/MDNI with molar ratio of 1∶1 exhibit the best mechanical properties.