The thermal decomposition of 3-nitro-1,2,4-triazol-5-one magnesium complex and its kinetics were studied under the non-isothermal condition by DSC and TG/DTG methods. The kinetic parameters were obtained from analysis...The thermal decomposition of 3-nitro-1,2,4-triazol-5-one magnesium complex and its kinetics were studied under the non-isothermal condition by DSC and TG/DTG methods. The kinetic parameters were obtained from analysis of the DSC and TG/DTG curves by the Kissinger method,the Ozawa method,the differential method and the integral method. The most probable mechanism functions for the thermal decomposition of the first stage,the second stage and the third stage were suggested by comparing the kinetic parameters. The entropy of activation (ΔS ≠),enthalpy of activation (ΔH ≠) and free energy of activation (ΔG ≠) at Tpdo are -66.74 J·mol -1 ·K -1 ,119.2 kJ·mol -1 and 152.44 kJ·mol -1 ,respectively.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
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
基金ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .2 99710 2 5 )
文摘The thermal decomposition of 3-nitro-1,2,4-triazol-5-one magnesium complex and its kinetics were studied under the non-isothermal condition by DSC and TG/DTG methods. The kinetic parameters were obtained from analysis of the DSC and TG/DTG curves by the Kissinger method,the Ozawa method,the differential method and the integral method. The most probable mechanism functions for the thermal decomposition of the first stage,the second stage and the third stage were suggested by comparing the kinetic parameters. The entropy of activation (ΔS ≠),enthalpy of activation (ΔH ≠) and free energy of activation (ΔG ≠) at Tpdo are -66.74 J·mol -1 ·K -1 ,119.2 kJ·mol -1 and 152.44 kJ·mol -1 ,respectively.
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.
