Investigate Of Interaction Between Components Of Melt Cast Explosive Containing NTO

3-Nitro-1,2,4-triazol-5-one(NTO)is a high-energy,insensitive energetic material.Its energy is more powerful than RDX,but its insensitivity is significantly better than of HMX and RDX.However the acidity of NTO limits its practical application.And the components in melt cast explosives are wraped with each other,which will reduce the chance of exposure of monomeric NTO and decrease the acidity of NTO.Therefore,the structure and performance of NTO-containing melt cast explosives is necessary to be studied,which can improve the safety and reliability of NTO-containing melt cast explosives.The study of the intermolecular interactions is one of the key tools to solve the physical and chemical problems between explosive components.In this paper,we use quantum chemistry and molecular dynamics to study the interactions between the components of NTO-containing molten cast explosives,in order to deeply understand the structure and physical properties of molten cast explosives.and to reveal the mechanism of interaction between different molten cast carriers and NTO explosives.It is helpful to study the properties of the melt cast explosives and provide guidance for the formulation design of the melt cast explosives.The specific research contents of this paper are as follows:(1)The intermolecular interactions between the insensitive explosives 3-nitro-1,2,4-triazol-5-one(NTO)and 2,6-diamino-3,5-dinitropyrazine-1-oxide(LLM-105)in the TNTbased melt cast explosive was theoretically investigated with the density functional theory method(DFT).The structures of NTO/LLM-105 complexes were optimized.Five stable structures were optimized using molten 2,4,6-trinitrotoluene(TNT)as an implicit solvent for correction.The types and distribution of intermolecular interactions were analyzed using Reduced density gradient(RDG)analysis,and the hydrogen bond strengths were studied by Core-valence bifurcation(CVB).The results are shown that the intermolecular interactions between NTO and LLM-105 were dominated by N-H...O type hydrogen bonds,and the strongest hydrogen bonds were between the hydrogen atom(H6)in the molecular of NTO and the oxygen atom(O13)in the molecule of LLM-105.The intermolecular hydrogen bond strength is ranked as Structure ? > Structure ? > Structure ? > Structure ? > Structure ?,which determines the stability of the structure.It is obvious that Structure ? is the stablest.(2)In the molten cast explosive,the molten cast carrier also has a decisive influence on its performance.TNT is often used as the carrier explosive in molten cast explosives,but the shortcomings of TNT have led to the search for alternative molten cast explosives to TNT,which has attracted extensive research.In order to investigate the interaction between NTO and molten cast explosive carriers,computational analyses of TNT/NTO,DNP/NTO,and MTNP/NTO systems were carried out at the B3LYP/6-311++G(d,p)basis group level based on density flooding theory.The type,location and strength of the weak intermolecular interactions were investigated.The DNP/NTO complex structure is the most stable among the three systems,and the presence of not only O...H type hydrogen bonds but also N...H type hydrogen bonds in the DNP/NTO complex structure makes the system more stable....N type hydrogen bonding interaction.The stability of the MTNP/NTO complex is in turn better than that of the TNT/NTO complex.When there is a hydrogen bonding interaction with the oxygen atom on the nitroxide in the system,its nitroxide charge decreases and the charge is shifted toward the hydrogen in the O...H bond.This leads to a decrease in the susceptibility of the structures of TNT/NTO,DNP/NTO,and MTNP/NTO complexes.(3)The interfacial interactions of TNT/NTO,DNP/NTO,and MTNP/NTO were investigated theoretically using molecular dynamics methods.The compatibility and stability of the important growth surfaces of the crystals in NTO at the interfaces of different molten explosive carriers were investigated by binding energy,radial distribution function,and mass density analysis.At the(1 0 0),(1 0-2)(1 1-1)interfaces of NTO crystals,the binding energy of NTO at its(1 0 0)interface is the largest with the molten cast carrier,and the stability of its interface is relatively the strongest.For the same NTO main growth surface,the system of NTOcontaining explosives with DNP as the melt-cast carrier is more stable and relatively best compatible.hydrogen bonding between NTO and DNP interface is mainly formed by O atoms of NTO molecules and H atoms on DNP.Overall,it was verified that DNP and MTNP can be used as molten cast explosive carriers and added to the formulation design of molten cast explosives containing NTO.Among them,DNP has the best stability.