The effect of magnesium atom on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtizane(HNIW,CL-20)explosive is considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p).The M...The effect of magnesium atom on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtizane(HNIW,CL-20)explosive is considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p).The Mg atom transfers some electron population to CL-20and one of the nitro groups linked to 6-membered piperazine ring system(base)is expelled in the prenitrite form.The total Mulliken charges on the NO2group reveals that the respective nitramine bond in CL-20is the most susceptible one to impact.The calculated IR and UV-VIS spectra are investigated.The effect of Mg atom on the molecular orbital energies,especially the HOMO and LUMO has been discussed.Narrowing of the interfrontier molecular orbital energy gap(Δε)in the composite system occurs.Therefore,the composite system is more susceptible to impact compared to CL-20.展开更多
In order to investigate whether endohedral He-doping is possible or not in CL-20,a density functional treatment has been carried out at the levels of B3LYP/6-31++G(d,p)and B3PW91/6-31++G(d,p).Some physicochemical and ...In order to investigate whether endohedral He-doping is possible or not in CL-20,a density functional treatment has been carried out at the levels of B3LYP/6-31++G(d,p)and B3PW91/6-31++G(d,p).Some physicochemical and quantum chemical properties of the helium-doped CL-20 (He@CL-20)are compared with the respective values of the parent explosive CL-20.The helium doping caused swelling of CL-20cage but no bond rupture occurred.Doped helium acquired some positive charge.展开更多
Five polymer bonded explosives(PBXs)with the base explosive epsilon-CL-20(hexanitrohexaazaisowurtzi-tane),the most important high energy density compound(HEDC),and five polymer binders(Estane 5703,GAP,HTPB,PEG,and F_(...Five polymer bonded explosives(PBXs)with the base explosive epsilon-CL-20(hexanitrohexaazaisowurtzi-tane),the most important high energy density compound(HEDC),and five polymer binders(Estane 5703,GAP,HTPB,PEG,and F_(2314))were constructed.Molecular dynamics(MD)method was employed to investigate their binding energies(E_(bind))< compatibility,safety,mechanical properties,and energetic properties.The information and rules were reported for choosing better binders and guiding formulation design of high energy density material(HEDM).According to the calculated binding energies,the ordering of compatibility and stability of the five PBXs was predicted as epsilon-CL-20/PEG < epsilon-CL-20/ Estane5703 ≈ epsilon-CL-20/GAP < epsilon-CL-20/HTPB < epsilon-CL-20/F_(2314).By pair correlation function g(r)analyses,hydrogen bonds and vdw are found to be the main interactions between the two components.The elasticity and isotropy of PBXs based epsilon-CL-20 can be obviously improved more than pure epsilon-CL-20 crystal.It is not by changing the molecular structures of epsilon-CL-20 for each binder to affect the sensitivity.The safety and energetic properties of these PBXs are mainly influenced by the thermal capability(C_p^(deg))and density(p)of binders,respectively.展开更多
文摘The effect of magnesium atom on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtizane(HNIW,CL-20)explosive is considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p).The Mg atom transfers some electron population to CL-20and one of the nitro groups linked to 6-membered piperazine ring system(base)is expelled in the prenitrite form.The total Mulliken charges on the NO2group reveals that the respective nitramine bond in CL-20is the most susceptible one to impact.The calculated IR and UV-VIS spectra are investigated.The effect of Mg atom on the molecular orbital energies,especially the HOMO and LUMO has been discussed.Narrowing of the interfrontier molecular orbital energy gap(Δε)in the composite system occurs.Therefore,the composite system is more susceptible to impact compared to CL-20.
文摘In order to investigate whether endohedral He-doping is possible or not in CL-20,a density functional treatment has been carried out at the levels of B3LYP/6-31++G(d,p)and B3PW91/6-31++G(d,p).Some physicochemical and quantum chemical properties of the helium-doped CL-20 (He@CL-20)are compared with the respective values of the parent explosive CL-20.The helium doping caused swelling of CL-20cage but no bond rupture occurred.Doped helium acquired some positive charge.
基金Supported by the National Natural Science Foundation of China (Grant No. 10176012)the Important Foundation of China Academy of Engineering Physics (CAEP, 2004Z0503) and 973 Program of China
文摘Five polymer bonded explosives(PBXs)with the base explosive epsilon-CL-20(hexanitrohexaazaisowurtzi-tane),the most important high energy density compound(HEDC),and five polymer binders(Estane 5703,GAP,HTPB,PEG,and F_(2314))were constructed.Molecular dynamics(MD)method was employed to investigate their binding energies(E_(bind))< compatibility,safety,mechanical properties,and energetic properties.The information and rules were reported for choosing better binders and guiding formulation design of high energy density material(HEDM).According to the calculated binding energies,the ordering of compatibility and stability of the five PBXs was predicted as epsilon-CL-20/PEG < epsilon-CL-20/ Estane5703 ≈ epsilon-CL-20/GAP < epsilon-CL-20/HTPB < epsilon-CL-20/F_(2314).By pair correlation function g(r)analyses,hydrogen bonds and vdw are found to be the main interactions between the two components.The elasticity and isotropy of PBXs based epsilon-CL-20 can be obviously improved more than pure epsilon-CL-20 crystal.It is not by changing the molecular structures of epsilon-CL-20 for each binder to affect the sensitivity.The safety and energetic properties of these PBXs are mainly influenced by the thermal capability(C_p^(deg))and density(p)of binders,respectively.
