3-nitro-1,2,4-triazol-5-one(NTO)is the main component of insensitive munitions(IM)formulation because of its outstanding insensitive properties.In this paper,a series of NTO/HMX-based compositeexplosives were prepared...3-nitro-1,2,4-triazol-5-one(NTO)is the main component of insensitive munitions(IM)formulation because of its outstanding insensitive properties.In this paper,a series of NTO/HMX-based compositeexplosives were prepared and characterized.The study focuses on the effect of NTO on the perfommance of the formulations,especially the safety performance.The results revealed that the mechanical sensi-tivity of fomulations was associated with NTO content,as well as the thermal conductivity,specific heat capacity and Arrhenius parameters.Then,the high amount of NTO using in formulation was proved to be helpful for NTO/HMX-based formulation to exhibit good thermal safety.Besides,by accelerating rate calorimeter(ARC)and a modified cook-off equipment,the pressure and pressure rise rate were proved as the important indicator for judging the thermal safety performance in confined spaces.Finally,the numerical simulation was used as a credible method for predicting the respond temperature of cook-off experiment.展开更多
[Mg(H2O)6](NTO)2·2H2O Was prepared by adding magnesium carbonate hydroxide to the aqueous solution of 3-nitro-1，2，4-triazol-5-one(NTO)．Its thermal decomposition mechanism was studied by DSC，TG／DTGand IR．The...[Mg(H2O)6](NTO)2·2H2O Was prepared by adding magnesium carbonate hydroxide to the aqueous solution of 3-nitro-1，2，4-triazol-5-one(NTO)．Its thermal decomposition mechanism was studied by DSC，TG／DTGand IR．The quantum chemical calculation on the title complex as a structure unit with the experimental geometry as atartmg values was carried out at B3LYP level with 6-31G basis set．The results show that the bonds between the coordinate waters and the Mgatom have certain extent covalent character．The net charges on nitrogen atoms of the NTO ring appear to be negative while the nitrogen atom on the nitro group(—NO2)appears to be positive which indicates—NO2 will lost first when the complex is heated to some uniform temperature and this result is in agreement with that of the thermal decomposition experiment．展开更多
Cd(NTO)4Cd(H2O)6]·4H2O was synthesized by mixing the aqueous solution of 3-nitro-1, 2,4-triazol-5-one (NTO) and cadmium carbonate. The single crystal structure was determined by a four-circle X-ray diffractometer...Cd(NTO)4Cd(H2O)6]·4H2O was synthesized by mixing the aqueous solution of 3-nitro-1, 2,4-triazol-5-one (NTO) and cadmium carbonate. The single crystal structure was determined by a four-circle X-ray diffractometer. The crystal is monoclinic, space group C2/c with crystal parame-ters of a = 2.1229(3) nm, b = 0.6261(8) nm, c = 2.1165(3) nm, b = 90.602 (3)? V = 2.977(6) nm3, Z = 4, Dc = 2.055 g·cm-3, m = 15.45 cm-1 and F(000) = 1824. 2523 observable independent reflec-tions with F0>4s (F0) were used for the determination and refinement of the crystal structure. Lor- entz-polarization and absorption correction were applied. The final R is 0.0282 and wR = 0.0792. The analytical results show that the Cd2+ has two kinds of coordinate bonds in one crystal. One Cd2+ coordinates with 4 NTO anions and another coordinates with 6 water molecules to form a binucleate complex with a structure of tetrahedron and tetragonal bipyramid, respectively. By using SCF-PM3-MO method, the electron structure of cadmium complex of NTO has been calculated. The analysis of the calculated results shows that when [Cd(NTO)4Cd(H2O)6]·4H2O is heated, the crystallization waters will be dissociated first and the ligand waters second and NO2 group has pri- ority of leaving when NTO- is decomposed. Analysis of the energy level and composition of local- ized molecular orbitals indicates that both the two Cd2+ bond to the coordinating atom with 5s AO.展开更多
As an emerging high-energy compound,3-nitro-1,2,4-triazol-5-one(NTO)is used in military explosives and rocket propellants.However,the strong acidic corrosion of NTO,and the high sensitivity and poor thermostability of...As an emerging high-energy compound,3-nitro-1,2,4-triazol-5-one(NTO)is used in military explosives and rocket propellants.However,the strong acidic corrosion of NTO,and the high sensitivity and poor thermostability of its salts,severely restrict their practical applications.Therefore,a novel strategy to design and construct energetic covalent organic frameworks(COFs)is proposed in this study.We have successfully prepared a two-dimensional crystalline energetic COF(named ECOF-1)assembled from triaminoguanidine salt,in which NTO anions are trapped in the porous framework via the ionic interaction and hydrogen bonds.The results show that ECOF-1 exhibits superior thermal stability than energetic salt of NTO.It also exhibits insensitivity and excellent heat of detonation of 7,971.71 kJ·kg−1.ECOF-1 greatly inhibits the corrosiveness of NTO.In prospect,energetic COFs are promising as a functional platform to design high-energy and insensitive energetic materials.展开更多
基金The authors are grateful to the National Defense Foundation of China(3090021322001,3090020221912,3090021211903.)for financial support of this work.
文摘3-nitro-1,2,4-triazol-5-one(NTO)is the main component of insensitive munitions(IM)formulation because of its outstanding insensitive properties.In this paper,a series of NTO/HMX-based compositeexplosives were prepared and characterized.The study focuses on the effect of NTO on the perfommance of the formulations,especially the safety performance.The results revealed that the mechanical sensi-tivity of fomulations was associated with NTO content,as well as the thermal conductivity,specific heat capacity and Arrhenius parameters.Then,the high amount of NTO using in formulation was proved to be helpful for NTO/HMX-based formulation to exhibit good thermal safety.Besides,by accelerating rate calorimeter(ARC)and a modified cook-off equipment,the pressure and pressure rise rate were proved as the important indicator for judging the thermal safety performance in confined spaces.Finally,the numerical simulation was used as a credible method for predicting the respond temperature of cook-off experiment.
文摘[Mg(H2O)6](NTO)2·2H2O Was prepared by adding magnesium carbonate hydroxide to the aqueous solution of 3-nitro-1，2，4-triazol-5-one(NTO)．Its thermal decomposition mechanism was studied by DSC，TG／DTGand IR．The quantum chemical calculation on the title complex as a structure unit with the experimental geometry as atartmg values was carried out at B3LYP level with 6-31G basis set．The results show that the bonds between the coordinate waters and the Mgatom have certain extent covalent character．The net charges on nitrogen atoms of the NTO ring appear to be negative while the nitrogen atom on the nitro group(—NO2)appears to be positive which indicates—NO2 will lost first when the complex is heated to some uniform temperature and this result is in agreement with that of the thermal decomposition experiment．
基金supported by the National Natural Science Foundation of China(Grant No.29971025)the Backbone Teacher of Chinese University Sustentation Fund of the Ministry of Education,China.
文摘Cd(NTO)4Cd(H2O)6]·4H2O was synthesized by mixing the aqueous solution of 3-nitro-1, 2,4-triazol-5-one (NTO) and cadmium carbonate. The single crystal structure was determined by a four-circle X-ray diffractometer. The crystal is monoclinic, space group C2/c with crystal parame-ters of a = 2.1229(3) nm, b = 0.6261(8) nm, c = 2.1165(3) nm, b = 90.602 (3)? V = 2.977(6) nm3, Z = 4, Dc = 2.055 g·cm-3, m = 15.45 cm-1 and F(000) = 1824. 2523 observable independent reflec-tions with F0>4s (F0) were used for the determination and refinement of the crystal structure. Lor- entz-polarization and absorption correction were applied. The final R is 0.0282 and wR = 0.0792. The analytical results show that the Cd2+ has two kinds of coordinate bonds in one crystal. One Cd2+ coordinates with 4 NTO anions and another coordinates with 6 water molecules to form a binucleate complex with a structure of tetrahedron and tetragonal bipyramid, respectively. By using SCF-PM3-MO method, the electron structure of cadmium complex of NTO has been calculated. The analysis of the calculated results shows that when [Cd(NTO)4Cd(H2O)6]·4H2O is heated, the crystallization waters will be dissociated first and the ligand waters second and NO2 group has pri- ority of leaving when NTO- is decomposed. Analysis of the energy level and composition of local- ized molecular orbitals indicates that both the two Cd2+ bond to the coordinating atom with 5s AO.
基金This work was financially supported by the Key Project of National Defense Basic Research Program of China(No.2019-JCJQ-ZD-139-00)the Postdoctoral Science Foundation of China(No.2021M700418).
文摘As an emerging high-energy compound,3-nitro-1,2,4-triazol-5-one(NTO)is used in military explosives and rocket propellants.However,the strong acidic corrosion of NTO,and the high sensitivity and poor thermostability of its salts,severely restrict their practical applications.Therefore,a novel strategy to design and construct energetic covalent organic frameworks(COFs)is proposed in this study.We have successfully prepared a two-dimensional crystalline energetic COF(named ECOF-1)assembled from triaminoguanidine salt,in which NTO anions are trapped in the porous framework via the ionic interaction and hydrogen bonds.The results show that ECOF-1 exhibits superior thermal stability than energetic salt of NTO.It also exhibits insensitivity and excellent heat of detonation of 7,971.71 kJ·kg−1.ECOF-1 greatly inhibits the corrosiveness of NTO.In prospect,energetic COFs are promising as a functional platform to design high-energy and insensitive energetic materials.
