利用水下爆炸和猛度实验测试了添加不同钛粉含量的乳化炸药的爆轰性能,并与含铝乳化炸药进行了对比;运用微量量热仪对不同乳化炸药样品进行热分析实验,通过计算得到它们的热分解动力学参数。结果表明:含钛量为5%的乳化炸药,比冲量、冲...利用水下爆炸和猛度实验测试了添加不同钛粉含量的乳化炸药的爆轰性能,并与含铝乳化炸药进行了对比;运用微量量热仪对不同乳化炸药样品进行热分析实验,通过计算得到它们的热分解动力学参数。结果表明:含钛量为5%的乳化炸药,比冲量、冲击波能、气泡能较空白乳化炸药分别增加了14.95%、21.74%和19.90%,且冲击波参数随着钛粉含量的增加先升高后降低,在10%时达到最大值;与空白乳化炸药相比,含钛乳化炸药(含钛量为10%时)的猛度提高了17.6%,说明钛粉对乳化炸药的爆轰性能作用效果显著。计算得到含钛乳化炸药的表观活化能为193.48 k J·mol^(-1),较之铝粉和硼粉,钛粉对乳化炸药的热安定性影响作用最小。展开更多
Ab initio molecular orbital calculations have been performed at Hartree-Fock （HF）, second-order Mrller-Plesset （MP2）, and hybrid density functional theory （DFT） B3LYP levels with 6-31G^＊＊ basis set to investig...Ab initio molecular orbital calculations have been performed at Hartree-Fock （HF）, second-order Mrller-Plesset （MP2）, and hybrid density functional theory （DFT） B3LYP levels with 6-31G^＊＊ basis set to investigate the low sensitive explosive trans-1,4,5,8-tetranitro-1,4,5,8- tetraazadecalin （TNAD） and its seven bicyclic isomers. Their molecular geometries, electronic structures, thermodynamic properties, and detonation performances were predicted and compared. The relationships between structures and various properties were discussed in detail. The calculated results agree well with the available experimental data, and suggest that some compounds may be novel potential candidates of high energy density materials （HEDMs） with performances better than TNT （2,4,6-trinitrotoluene） and similar to RDX （1,3,5-trinitro-1,3,5-triazacyclohexane）.展开更多
用TG-DTG-DSC方法研究富氮含能化合物3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷的热性能,用量子化学方法研究其电子结构及爆轰性能。结果表明,3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷热分解是一个二阶段过程,在320℃左右有...用TG-DTG-DSC方法研究富氮含能化合物3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷的热性能,用量子化学方法研究其电子结构及爆轰性能。结果表明,3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷热分解是一个二阶段过程,在320℃左右有一个剧烈的放热峰。其热分解活化能和指前因子分别为225.80 k J·mol-1和1017.71s-1。考虑到其热爆炸临界温度为600.25 K,活化熵为80.18 J·mol-1·k-1,活化焓为220.92 k J·mol-1,吉布斯自由能为173.87 k J·mol-1。利用K-J公式得到其爆速为8.70km·s-1,爆压为34.34 GPa,表明3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷可用作潜在的高能、稳定的含能材料的候选物。展开更多
文摘利用水下爆炸和猛度实验测试了添加不同钛粉含量的乳化炸药的爆轰性能,并与含铝乳化炸药进行了对比;运用微量量热仪对不同乳化炸药样品进行热分析实验,通过计算得到它们的热分解动力学参数。结果表明:含钛量为5%的乳化炸药,比冲量、冲击波能、气泡能较空白乳化炸药分别增加了14.95%、21.74%和19.90%,且冲击波参数随着钛粉含量的增加先升高后降低,在10%时达到最大值;与空白乳化炸药相比,含钛乳化炸药(含钛量为10%时)的猛度提高了17.6%,说明钛粉对乳化炸药的爆轰性能作用效果显著。计算得到含钛乳化炸药的表观活化能为193.48 k J·mol^(-1),较之铝粉和硼粉,钛粉对乳化炸药的热安定性影响作用最小。
基金The project was supported by NNSFC (Nos. 10576030 and 10576016) and the Innovation Project for Postgraduates in the Universities of Jiangsu Province (AD20116)
文摘Ab initio molecular orbital calculations have been performed at Hartree-Fock （HF）, second-order Mrller-Plesset （MP2）, and hybrid density functional theory （DFT） B3LYP levels with 6-31G^＊＊ basis set to investigate the low sensitive explosive trans-1,4,5,8-tetranitro-1,4,5,8- tetraazadecalin （TNAD） and its seven bicyclic isomers. Their molecular geometries, electronic structures, thermodynamic properties, and detonation performances were predicted and compared. The relationships between structures and various properties were discussed in detail. The calculated results agree well with the available experimental data, and suggest that some compounds may be novel potential candidates of high energy density materials （HEDMs） with performances better than TNT （2,4,6-trinitrotoluene） and similar to RDX （1,3,5-trinitro-1,3,5-triazacyclohexane）.
基金National Defense Advanced Research Projects (JKY-2012-1317)
文摘用TG-DTG-DSC方法研究富氮含能化合物3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷的热性能,用量子化学方法研究其电子结构及爆轰性能。结果表明,3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷热分解是一个二阶段过程,在320℃左右有一个剧烈的放热峰。其热分解活化能和指前因子分别为225.80 k J·mol-1和1017.71s-1。考虑到其热爆炸临界温度为600.25 K,活化熵为80.18 J·mol-1·k-1,活化焓为220.92 k J·mol-1,吉布斯自由能为173.87 k J·mol-1。利用K-J公式得到其爆速为8.70km·s-1,爆压为34.34 GPa,表明3,7-二硝亚氨基-2,4,6,8-四氮杂双环[3.3.0]辛烷可用作潜在的高能、稳定的含能材料的候选物。
