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 mo-lecular 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 compatibil-ity 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.
维普
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