On the basis of the-improved self-exchange model of reorganization phenomenon and accurate potential functions from ab initio calculation at HFSCF 6-31G* and DZP levels a new calculation method was,presented for the i...On the basis of the-improved self-exchange model of reorganization phenomenon and accurate potential functions from ab initio calculation at HFSCF 6-31G* and DZP levels a new calculation method was,presented for the inner-sphere reorganization energy, values for diatomic molecular redox couples in gas phase electron transfer process have been calculated. Results agree well with the experimental data, and the effectiveness and importance of this method have been demonstrated for calculation of inner-sphere reorganization energy in gas phase electron transfer process.展开更多
Neutral particle energy spectra in the HT-7 tokamak are calculated by using the Monte Carlo method. It can reproduce the spectra measured in experiment. Differences of neutral particle energy spectra in higher and low...Neutral particle energy spectra in the HT-7 tokamak are calculated by using the Monte Carlo method. It can reproduce the spectra measured in experiment. Differences of neutral particle energy spectra in higher and lower electron density plasma are discussed. Results show that the ion temperature given by neutral particle energy spectra is lower than the real ion temperature, but the deviation is within 10% if the ion temperature is less than 800 eV and thecentral chord-averaged electron density does not exceed 3 ×1013 cm-3. But for ion temperature higher than 1000 eV at the central chord-averaged density limit up to 5 ×1013 cm-3, the neutral particle energy spectra can still give the ion temperature within 10% deviation.展开更多
From the viewpoint of systems energy conservation, the influences of material flow on its energy consumption in a steel manufacturing process is an important subject. The quantitative analysis of the relationship betw...From the viewpoint of systems energy conservation, the influences of material flow on its energy consumption in a steel manufacturing process is an important subject. The quantitative analysis of the relationship between material flow and the energy intensity is useful to save energy in steel industry. Based on the concept of standard material flow diagram, all possible situations of ferric material flow in steel manufacturing process are analyzed. The expressions of the influence of material flow deviated from standard material flow diagram on energy consumption are put forward.展开更多
We derived revised effective diffusion energy barriers following the Boltzmann distribution assumption for impurity atoms in a bulk material under the impact of various kinds of point defects to reveal the insights of...We derived revised effective diffusion energy barriers following the Boltzmann distribution assumption for impurity atoms in a bulk material under the impact of various kinds of point defects to reveal the insights of migration mechanisms. The effective diffusion energy barriers of copper impurities in bulk zirconium were calculated through the first principle method under the presented hypothesis. Our results(?E_(||) =1.27 eV, ?E_⊥=1.31 eV) agreed well with the experimental results(?E_(||) =1.54 eV, ?E_⊥=1.60 eV), which validated bulk diffusion as the major mechanism for copper diffusion in zirconium. The effective diffusion energy barriers could be used for estimating whether the defects will accelerate the diffusion or slow them down by acting as traps of the impurity atoms. On the other hand, the first principle results of the impurity diffusion via defects could be further used as inputs of larger scale computational simulations, such as MC(Monte Carlo) or Phase Field calculations.展开更多
Three approaches, i.e., the harmonic analysis （HA） technique, the thermal diffusion equation and correction （TDEC） method, and the calorimetric method used to estimate ground heat flux, are evaluated by using obse...Three approaches, i.e., the harmonic analysis （HA） technique, the thermal diffusion equation and correction （TDEC） method, and the calorimetric method used to estimate ground heat flux, are evaluated by using observations from the Semi-Arid Climate and Environment Observatory of Lanzhou University （SACOL） in July, 2008. The calorimetric method, which involves soil heat flux measurement with an HFP01SC self-calibrating heat flux plate buried at a depth of 5 cm and heat storage in the soil between the plate and the surface, is here called the ITHP approach. The results show good linear relationships between the soil heat fluxes measured with the HFP01SC heat flux plate and those calculated with the HA technique and the TDEC method, respectively, at a depth of 5 cm. The soil heat fluxes calculated with the latter two methods well follow the phase measured with the HFP01SC heat flux plate. The magnitudes of the soil heat flux calculated with the HA technique and the TDEC method are close to each other, and they are about 2 percent and 6 percent larger than the measured soil heat flux, respectively, which mainly occur during the nighttime. Moreover, the ground heat fluxes calculated with the TDEC method and the HA technique are highly correlated with each other （R2= 0.97）, and their difference is only about 1 percent. The TDEC-calculated ground heat flux also has a good linear relationship with the ITttP-calculated ground heat flux （R2 = 0.99）, but their difference is larger （about 9 percent）. Furthermore, compared to the HFP01SC direct measurements at a depth of 5 cm, the ground heat flux calculated with the HA technique, the TDEC method, and the ITHP approach can improve the surface energy budget closure by about 6 percent, 7 percent, and 6 percent at SACOL site, respectively. Therefore, the contribution of ground heat flux to the surface energy budget is very important for the semi-arid grassland over the Loess Plateau in China. Using turbulent heat fluxes with common corrections, soil heat storage between the surface and the heat flux plate can improve the surface energy budget closure by about 6 to 7 percent, resulting in a closure of 82 to 83 percent at the SACOL site.展开更多
文摘On the basis of the-improved self-exchange model of reorganization phenomenon and accurate potential functions from ab initio calculation at HFSCF 6-31G* and DZP levels a new calculation method was,presented for the inner-sphere reorganization energy, values for diatomic molecular redox couples in gas phase electron transfer process have been calculated. Results agree well with the experimental data, and the effectiveness and importance of this method have been demonstrated for calculation of inner-sphere reorganization energy in gas phase electron transfer process.
文摘Neutral particle energy spectra in the HT-7 tokamak are calculated by using the Monte Carlo method. It can reproduce the spectra measured in experiment. Differences of neutral particle energy spectra in higher and lower electron density plasma are discussed. Results show that the ion temperature given by neutral particle energy spectra is lower than the real ion temperature, but the deviation is within 10% if the ion temperature is less than 800 eV and thecentral chord-averaged electron density does not exceed 3 ×1013 cm-3. But for ion temperature higher than 1000 eV at the central chord-averaged density limit up to 5 ×1013 cm-3, the neutral particle energy spectra can still give the ion temperature within 10% deviation.
基金Item Sponsored by National Basic Research Programof China (200002600)
文摘From the viewpoint of systems energy conservation, the influences of material flow on its energy consumption in a steel manufacturing process is an important subject. The quantitative analysis of the relationship between material flow and the energy intensity is useful to save energy in steel industry. Based on the concept of standard material flow diagram, all possible situations of ferric material flow in steel manufacturing process are analyzed. The expressions of the influence of material flow deviated from standard material flow diagram on energy consumption are put forward.
基金Funded in Part by National Natural Science Foundation of China(Nos.11575129 and 11275142)
文摘We derived revised effective diffusion energy barriers following the Boltzmann distribution assumption for impurity atoms in a bulk material under the impact of various kinds of point defects to reveal the insights of migration mechanisms. The effective diffusion energy barriers of copper impurities in bulk zirconium were calculated through the first principle method under the presented hypothesis. Our results(?E_(||) =1.27 eV, ?E_⊥=1.31 eV) agreed well with the experimental results(?E_(||) =1.54 eV, ?E_⊥=1.60 eV), which validated bulk diffusion as the major mechanism for copper diffusion in zirconium. The effective diffusion energy barriers could be used for estimating whether the defects will accelerate the diffusion or slow them down by acting as traps of the impurity atoms. On the other hand, the first principle results of the impurity diffusion via defects could be further used as inputs of larger scale computational simulations, such as MC(Monte Carlo) or Phase Field calculations.
基金supported by the National Natural Science Foundation of China (GrantNo. 40725015)
文摘Three approaches, i.e., the harmonic analysis （HA） technique, the thermal diffusion equation and correction （TDEC） method, and the calorimetric method used to estimate ground heat flux, are evaluated by using observations from the Semi-Arid Climate and Environment Observatory of Lanzhou University （SACOL） in July, 2008. The calorimetric method, which involves soil heat flux measurement with an HFP01SC self-calibrating heat flux plate buried at a depth of 5 cm and heat storage in the soil between the plate and the surface, is here called the ITHP approach. The results show good linear relationships between the soil heat fluxes measured with the HFP01SC heat flux plate and those calculated with the HA technique and the TDEC method, respectively, at a depth of 5 cm. The soil heat fluxes calculated with the latter two methods well follow the phase measured with the HFP01SC heat flux plate. The magnitudes of the soil heat flux calculated with the HA technique and the TDEC method are close to each other, and they are about 2 percent and 6 percent larger than the measured soil heat flux, respectively, which mainly occur during the nighttime. Moreover, the ground heat fluxes calculated with the TDEC method and the HA technique are highly correlated with each other （R2= 0.97）, and their difference is only about 1 percent. The TDEC-calculated ground heat flux also has a good linear relationship with the ITttP-calculated ground heat flux （R2 = 0.99）, but their difference is larger （about 9 percent）. Furthermore, compared to the HFP01SC direct measurements at a depth of 5 cm, the ground heat flux calculated with the HA technique, the TDEC method, and the ITHP approach can improve the surface energy budget closure by about 6 percent, 7 percent, and 6 percent at SACOL site, respectively. Therefore, the contribution of ground heat flux to the surface energy budget is very important for the semi-arid grassland over the Loess Plateau in China. Using turbulent heat fluxes with common corrections, soil heat storage between the surface and the heat flux plate can improve the surface energy budget closure by about 6 to 7 percent, resulting in a closure of 82 to 83 percent at the SACOL site.
