(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]是新型含能钙钛矿化合物的典型代表,需明确其热分解行为、热分解机制及感度特性,以推动其在配方中的应用。以差示扫描量热-热重分析方法实现了分解放热量、分解温度等参数的获取;以动力学模拟计算...(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]是新型含能钙钛矿化合物的典型代表,需明确其热分解行为、热分解机制及感度特性,以推动其在配方中的应用。以差示扫描量热-热重分析方法实现了分解放热量、分解温度等参数的获取;以动力学模拟计算解析了相关分解机理;以同步热分析-红外-质谱联用技术结合原位红外技术探索了(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]的分解产物及分解历程;以国军标法获得了热感度、摩擦感度与撞击感度参数。结果表明:在10℃·min^(-1)的升温速率下,(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]分解放热量为4227 J·g^(-1),分解温度则达到345℃,高于黑索今(RDX)、奥克托今(HMX)、六硝基六氮杂异伍兹烷(CL-20)等多数现役含能材料,显示了优异的热稳定性;分解产物研究表明其立方笼状骨架有效稳定了内部结合的有机物分子,使其热稳定性较高。此外,(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]在100℃下加热48 h的放气量约0.04 m L·g^(-1),撞击感度与机械感度分别为32%和80%,优于RDX和HMX。展开更多
DFT/BLYP method is used to theoretically investigate the electron transfer (ET) reactions between M (Li, Na, Mg)-C_6H_6 and M+-C_6H_6 complexes in the gas phase. The geometry optimization of the precursor complexes an...DFT/BLYP method is used to theoretically investigate the electron transfer (ET) reactions between M (Li, Na, Mg)-C_6H_6 and M+-C_6H_6 complexes in the gas phase. The geometry optimization of the precursor complexes and the transition state in the process of ET reaction was performed at 6-31G basis set level. The activation energy. the coupling matrix element and the rate constant of the ET reaction are calculated at semi-quantitative level.展开更多
By using classical ensemble method,we investigate the double ionization of C_(3)H_(6) molecule with different structures(propene and cyclopropane)in intense laser fields.The numerical results show that the non-sequent...By using classical ensemble method,we investigate the double ionization of C_(3)H_(6) molecule with different structures(propene and cyclopropane)in intense laser fields.The numerical results show that the non-sequential double ionization occurs in propene molecule rather than cyclopropane molecule in 1200 nm laser field.To further explain this interesting phenomenon,the momentum distribution of double ionized electrons is presented and the result presents the"finger-like"structure at about 30 TW/cm^(2) of propene molecule,and this structure is more obvious than that in cyclopropane molecule.The above phenomena are also demonstrated by analysing the energy distributions of double-ionized electrons versus time.Moreover,we also investigated the angular distribution at the end of pulse,which is different between propene and cyclopropane.展开更多
文摘(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]是新型含能钙钛矿化合物的典型代表,需明确其热分解行为、热分解机制及感度特性,以推动其在配方中的应用。以差示扫描量热-热重分析方法实现了分解放热量、分解温度等参数的获取;以动力学模拟计算解析了相关分解机理;以同步热分析-红外-质谱联用技术结合原位红外技术探索了(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]的分解产物及分解历程;以国军标法获得了热感度、摩擦感度与撞击感度参数。结果表明:在10℃·min^(-1)的升温速率下,(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]分解放热量为4227 J·g^(-1),分解温度则达到345℃,高于黑索今(RDX)、奥克托今(HMX)、六硝基六氮杂异伍兹烷(CL-20)等多数现役含能材料,显示了优异的热稳定性;分解产物研究表明其立方笼状骨架有效稳定了内部结合的有机物分子,使其热稳定性较高。此外,(C_(6)H_(14)N_(2))[Na(ClO_(4))_(3)]在100℃下加热48 h的放气量约0.04 m L·g^(-1),撞击感度与机械感度分别为32%和80%,优于RDX和HMX。
基金the Natural Science Foundation of Shandong Pro\incethe National Kc' Laboratory' Foundation of Crustal Material the Natio
文摘DFT/BLYP method is used to theoretically investigate the electron transfer (ET) reactions between M (Li, Na, Mg)-C_6H_6 and M+-C_6H_6 complexes in the gas phase. The geometry optimization of the precursor complexes and the transition state in the process of ET reaction was performed at 6-31G basis set level. The activation energy. the coupling matrix element and the rate constant of the ET reaction are calculated at semi-quantitative level.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11574117,61575077,and 11271158)
文摘By using classical ensemble method,we investigate the double ionization of C_(3)H_(6) molecule with different structures(propene and cyclopropane)in intense laser fields.The numerical results show that the non-sequential double ionization occurs in propene molecule rather than cyclopropane molecule in 1200 nm laser field.To further explain this interesting phenomenon,the momentum distribution of double ionized electrons is presented and the result presents the"finger-like"structure at about 30 TW/cm^(2) of propene molecule,and this structure is more obvious than that in cyclopropane molecule.The above phenomena are also demonstrated by analysing the energy distributions of double-ionized electrons versus time.Moreover,we also investigated the angular distribution at the end of pulse,which is different between propene and cyclopropane.
