The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approach...The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials(EMs)for which experimental data needed to experimentally determine the dielectric constant(refractive indices)are available.These include military grades energetic materials,nitro and peroxide compounds,and the widely used nitroglycerin.Ab-initio and DFT calculations are conducted.In order to calculate dielectric constant values of materials,potential DFT functional combined with basis sets are considered for testing.Accuracy of the calculations are compared to experimental data listed in the scientific literature,and time required for calculations are both evaluated and discussed.The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-ccpVDZm,which provide great results,with accuracy deviations below 5%when calculated results are compared to experimental data.展开更多
Well aligned nitrogen-doped carbon nanotubes （CNx-NTs）, as energetic materials, are synthesized on a silicon substrate by aerosol-assisted chemical vapor deposition, Tungsten （W） and molybdenum （Mo） metals are r...Well aligned nitrogen-doped carbon nanotubes （CNx-NTs）, as energetic materials, are synthesized on a silicon substrate by aerosol-assisted chemical vapor deposition, Tungsten （W） and molybdenum （Mo） metals are respectively introduced to combine with iron （Fe） to act as a bimetallic co-catalyst layer. Cor- relations between the composition and shape of the co-catalyst and morphology, size, growth rate and nitrogen doping amount of the synthesized CNx-NTs are investigated by secondary and backscattered electron imaging in a field emission scanning electron microscope （FESEM） and X-ray photoelectron spectrometer （XPS）. Compared to pure iron catalyst, W-Fe co-catalyst can result in lower growth rate, larger diameter and wider size distribution of the CNx-NTs; while incorporation of molybdenum into the iron catalyst layer can reduce the diameter and size distribution of the nanotubes. Compared to the sole iron catalyst, Fe-W catalyst impedes nitrogen doping while Fe-Mo catalyst promotes the incorporation of nitrogen into the nanotubes. The present work indicates that CNx-NTs with modulated size, growth rate and nitrogen doping concentration are expected to be synthesized by tuning the size and composition of co-catalysts, which may find great potential in producing CNx-NTs with controlled structure and properties,展开更多
文摘The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials(EMs)for which experimental data needed to experimentally determine the dielectric constant(refractive indices)are available.These include military grades energetic materials,nitro and peroxide compounds,and the widely used nitroglycerin.Ab-initio and DFT calculations are conducted.In order to calculate dielectric constant values of materials,potential DFT functional combined with basis sets are considered for testing.Accuracy of the calculations are compared to experimental data listed in the scientific literature,and time required for calculations are both evaluated and discussed.The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-ccpVDZm,which provide great results,with accuracy deviations below 5%when calculated results are compared to experimental data.
文摘Well aligned nitrogen-doped carbon nanotubes （CNx-NTs）, as energetic materials, are synthesized on a silicon substrate by aerosol-assisted chemical vapor deposition, Tungsten （W） and molybdenum （Mo） metals are respectively introduced to combine with iron （Fe） to act as a bimetallic co-catalyst layer. Cor- relations between the composition and shape of the co-catalyst and morphology, size, growth rate and nitrogen doping amount of the synthesized CNx-NTs are investigated by secondary and backscattered electron imaging in a field emission scanning electron microscope （FESEM） and X-ray photoelectron spectrometer （XPS）. Compared to pure iron catalyst, W-Fe co-catalyst can result in lower growth rate, larger diameter and wider size distribution of the CNx-NTs; while incorporation of molybdenum into the iron catalyst layer can reduce the diameter and size distribution of the nanotubes. Compared to the sole iron catalyst, Fe-W catalyst impedes nitrogen doping while Fe-Mo catalyst promotes the incorporation of nitrogen into the nanotubes. The present work indicates that CNx-NTs with modulated size, growth rate and nitrogen doping concentration are expected to be synthesized by tuning the size and composition of co-catalysts, which may find great potential in producing CNx-NTs with controlled structure and properties,
