以双环戊二烯及茚为原料,经D-A反应及催化加氢合成了高密度烃燃料四环[7.4.0.02,7.13,6]十四烷。考察了D-A反应条件,较佳反应条件下四环[7.4.0.02,7.13,6]十四烷的收率为68.1%。测定了该化合物密度为0.986 g.cm-3,燃烧热为43.7 M J.L-1,...以双环戊二烯及茚为原料,经D-A反应及催化加氢合成了高密度烃燃料四环[7.4.0.02,7.13,6]十四烷。考察了D-A反应条件,较佳反应条件下四环[7.4.0.02,7.13,6]十四烷的收率为68.1%。测定了该化合物密度为0.986 g.cm-3,燃烧热为43.7 M J.L-1,-18℃时运动粘度为97.44 mm2.s-1,闪点为50℃,冰点为-45℃,通过DSC确定了该化合物在500℃范围内稳定。展开更多
Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures a...Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don＇t change. The coefficient of thermal expansion （CTE） values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates （100%-105%） along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal＇s thermal expansion, the determinate molecular packing style, is elucidated.展开更多
文摘以双环戊二烯及茚为原料,经D-A反应及催化加氢合成了高密度烃燃料四环[7.4.0.02,7.13,6]十四烷。考察了D-A反应条件,较佳反应条件下四环[7.4.0.02,7.13,6]十四烷的收率为68.1%。测定了该化合物密度为0.986 g.cm-3,燃烧热为43.7 M J.L-1,-18℃时运动粘度为97.44 mm2.s-1,闪点为50℃,冰点为-45℃,通过DSC确定了该化合物在500℃范围内稳定。
文摘Molecular dynamics simulations on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine （HMX） at 303-383 K and atmospheric pressure are carried out under NPT ensemble and COMPASS force field, the equilibrium structures at elevated temperatures were obtained and showed that the stacking style of molecules don＇t change. The coefficient of thermal expansion （CTE） values were calculated by linear fitting method. The results show that the CTE values are close to the experimental results and show anisotropy. The total energies of HMX cells with separately increasing expansion rates （100%-105%） along each crystallographic axis was calculated by periodic density functional theory method, the results of the energy change rates are anisotropic, and the correlation equations of energy change-CTE values are established. Thus the hypostasis of the anisotropy of HMX crystal＇s thermal expansion, the determinate molecular packing style, is elucidated.
