Thermodynamic and chemical properties of liquid carbon dioxide and nitrogen（CO_（2~–）N_2） mixture under the conditions of extremely high densities and temperatures are studied by using quantum molecular dynamic（...Thermodynamic and chemical properties of liquid carbon dioxide and nitrogen（CO_（2~–）N_2） mixture under the conditions of extremely high densities and temperatures are studied by using quantum molecular dynamic（QMD） simulations based on density functional theory including dispersion corrections（DFT-D）. We present equilibrium properties of liquid mixture for 112 separate density and temperature points, by selecting densities ranging from ρ = 1.80 g/cm^3 to 3.40 g/cm^3 and temperatures from T = 500 K to 8000 K. In the range of our study, the liquid CO_（2~–）N_2 mixture undergoes a continuous transition from molecular to atomic fluid state and liquid polymerization inferred from pair correlation functions（PCFs）and the distribution of various molecular components. The insulator–metal transition is demonstrated by means of the electronic density of states（DOS）.展开更多
To improve the microcrystalline silicon thin film deposition in quality and to increase its microcrystalline silicon content,we numerically investigated the characteristics of homogeneous discharges in hydrogen dilute...To improve the microcrystalline silicon thin film deposition in quality and to increase its microcrystalline silicon content,we numerically investigated the characteristics of homogeneous discharges in hydrogen diluted silane and argon mixed gases at atmospheric pressure using a two-dimensional fluid model.The model takes into account the primary processes of excitation and ionization,sixteen reactions of radicals with radicals in silane/hydrogen/argon discharges,so this model can adequately describe the discharge plasma.The effects of very high frequency(VHF)excitation on the electron density in such discharges are analyzed.The simulation results show that the electron density does not linearly vary with the excitation frequency within from 90150 MHz.he maximum value occurs at an appropriate excitation frequency i.e.the transition frequency.Increasof the excitation frequency would effectively increase the electron density before the transition frequency,but decreases the density afterwards.is.Moreover,the densities of involved particle species,including H2+,H,Ar*,Ar+,SiH3+,SiH3,SiH3,SiH2are closely interrelated.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11374217,11135012,and 11375262)the Joint Fund of the National Natural Science Foundation of Chinathe China Academy of Engineering Physics(Grant No.11176020)
文摘Thermodynamic and chemical properties of liquid carbon dioxide and nitrogen（CO_（2~–）N_2） mixture under the conditions of extremely high densities and temperatures are studied by using quantum molecular dynamic（QMD） simulations based on density functional theory including dispersion corrections（DFT-D）. We present equilibrium properties of liquid mixture for 112 separate density and temperature points, by selecting densities ranging from ρ = 1.80 g/cm^3 to 3.40 g/cm^3 and temperatures from T = 500 K to 8000 K. In the range of our study, the liquid CO_（2~–）N_2 mixture undergoes a continuous transition from molecular to atomic fluid state and liquid polymerization inferred from pair correlation functions（PCFs）and the distribution of various molecular components. The insulator–metal transition is demonstrated by means of the electronic density of states（DOS）.
基金Project supported by Liaoning Provincial Natural Science Foundation of China （201202037）.
文摘To improve the microcrystalline silicon thin film deposition in quality and to increase its microcrystalline silicon content,we numerically investigated the characteristics of homogeneous discharges in hydrogen diluted silane and argon mixed gases at atmospheric pressure using a two-dimensional fluid model.The model takes into account the primary processes of excitation and ionization,sixteen reactions of radicals with radicals in silane/hydrogen/argon discharges,so this model can adequately describe the discharge plasma.The effects of very high frequency(VHF)excitation on the electron density in such discharges are analyzed.The simulation results show that the electron density does not linearly vary with the excitation frequency within from 90150 MHz.he maximum value occurs at an appropriate excitation frequency i.e.the transition frequency.Increasof the excitation frequency would effectively increase the electron density before the transition frequency,but decreases the density afterwards.is.Moreover,the densities of involved particle species,including H2+,H,Ar*,Ar+,SiH3+,SiH3,SiH3,SiH2are closely interrelated.
