Molecular dynamics simulations for component interaction in DNAN/NTO melt-cast explosives

The mechanical properties of melt-cast explosives are not only dependent on the liquid carrier explosive and high-energy solid explosives but also closely related to the interaction or interfacial binding strength between them. Studying the effects of temperature and concentration on the interactions and mechanical properties of melt-cast explosive components can provide an essential theoretical basis for designing and preparing DNAN/NTO melt-cast explosives with excellent performance. In this study, molecular dynamics was used to investigate the interactions between the components of the DNAN/NTO melt-cast explosive system, and the relationship between its microstructure and mechanical properties was revealed. The results showed that high NTO content (80%) reduces the compatibility with DNAN and may lead to reduced mechanical performance. There is a strong hydrogen bond interaction between DNAN and NTO, and the strongest hydrogen bond interaction is observed when the NTO concentration is 62%. An appropriate amount (53%−62%) of NTO can ensure a certain level of energy and to balance the contradiction between energy, compatibility, and toughness of the system.