Based on the full optimized molecular geometric structures via B3LYP/6-311＋G（2d,p） method, a new gem-dinitro energetic plasticizer, bis（2,2-dinitropropyl ethylene）formal was investigated in order to search for hi...Based on the full optimized molecular geometric structures via B3LYP/6-311＋G（2d,p） method, a new gem-dinitro energetic plasticizer, bis（2,2-dinitropropyl ethylene）formal was investigated in order to search for high-performance energetic material. IR spectrum, heat of formation, and detonation performances were predicted. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the four N-NO2 BDEs are nearly equal to the values of 164.38 kJ/mol, which shows that the title compound is a stable compound. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The crystal structure obtained by molec-ular mechanics belongs to P21 space group, with lattice parameters Z=2, a=13.8017 A, b=13.4072 A, c=5.5635 A.展开更多
The 2,2-dinitropropyl methacrylate（DNPMA） was synthesized by esterification of α-methacrylic acid with 2,2-dinitropropanol.The free-radical bulk polymerization of DNPMA in the presence of 2,2-azobisisobutyronitrile...The 2,2-dinitropropyl methacrylate（DNPMA） was synthesized by esterification of α-methacrylic acid with 2,2-dinitropropanol.The free-radical bulk polymerization of DNPMA in the presence of 2,2-azobisisobutyronitrile（AIBN） was investigated by differential scanning calorimetry（DSC） in the nonisothermal mode.Kissinger,Ozawa and Barrett methods were applied to determine the activation energy（Ea） and the reaction order of the free-radical polymerization.The results showed that the temperature of exothermic polymerization peaks increased with increasing heating rate.With increasing the molar ratio of monomer/initiator and the heating rate,the reaction order of nonisothermal polymerization was approximately equal to 1.The average Ea value from Kissinger and Ozawa methods（77.74±1.07 kJ/mol） was smaller than the value from the Barrett method（Ea=102.36 kJ/mol）.展开更多
Density functional method was used to investigate the IR spectrum, heat of forma- tion and thermal stability of a new energetic material bis（2,2-dinitropropyl） formal （BDNPF）. The detonation velocity and pressure ...Density functional method was used to investigate the IR spectrum, heat of forma- tion and thermal stability of a new energetic material bis（2,2-dinitropropyl） formal （BDNPF）. The detonation velocity and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and heat of formation. The bond dissociation energies for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the C（I ）-N（I ） bond is predicted to be the trigger bond during pyrolysis. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with the lattice parameters to be Z = 2, a = 11.5254, b = 6.2168, c = 9.5000 A andp= 1.66 g/cm3.展开更多
基金ACKNOWLEDGMENTS This work was supported by the Key Project of Henan Educational Committee （No.12A140004）, China Postdoctoral Science Foundation （No.2013M531361）, and Jiangsu Planned Projects for Postdoctoral Research Funds （No.1201015B）.
文摘Based on the full optimized molecular geometric structures via B3LYP/6-311＋G（2d,p） method, a new gem-dinitro energetic plasticizer, bis（2,2-dinitropropyl ethylene）formal was investigated in order to search for high-performance energetic material. IR spectrum, heat of formation, and detonation performances were predicted. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the four N-NO2 BDEs are nearly equal to the values of 164.38 kJ/mol, which shows that the title compound is a stable compound. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The crystal structure obtained by molec-ular mechanics belongs to P21 space group, with lattice parameters Z=2, a=13.8017 A, b=13.4072 A, c=5.5635 A.
基金Sponsored by the National Science Foundation of China and CAEP(10676003)
文摘The 2,2-dinitropropyl methacrylate（DNPMA） was synthesized by esterification of α-methacrylic acid with 2,2-dinitropropanol.The free-radical bulk polymerization of DNPMA in the presence of 2,2-azobisisobutyronitrile（AIBN） was investigated by differential scanning calorimetry（DSC） in the nonisothermal mode.Kissinger,Ozawa and Barrett methods were applied to determine the activation energy（Ea） and the reaction order of the free-radical polymerization.The results showed that the temperature of exothermic polymerization peaks increased with increasing heating rate.With increasing the molar ratio of monomer/initiator and the heating rate,the reaction order of nonisothermal polymerization was approximately equal to 1.The average Ea value from Kissinger and Ozawa methods（77.74±1.07 kJ/mol） was smaller than the value from the Barrett method（Ea=102.36 kJ/mol）.
基金supported by the National Natural Science Foundation of China(No.U1304111)China Postdoctoral Science Foundation(No.2013M531361)Jiangsu Planned Projects for Postdoctoral Research Funds(No.1201015B)
文摘Density functional method was used to investigate the IR spectrum, heat of forma- tion and thermal stability of a new energetic material bis（2,2-dinitropropyl） formal （BDNPF）. The detonation velocity and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and heat of formation. The bond dissociation energies for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the C（I ）-N（I ） bond is predicted to be the trigger bond during pyrolysis. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with the lattice parameters to be Z = 2, a = 11.5254, b = 6.2168, c = 9.5000 A andp= 1.66 g/cm3.
