The process of use catalyst or functional material that contains iron ion to weaken -O-H-O- hydrogen bond of the thick oil to reduce viscidity or crack, in aspects of the ion charge. covalent bond order, total energy ...The process of use catalyst or functional material that contains iron ion to weaken -O-H-O- hydrogen bond of the thick oil to reduce viscidity or crack, in aspects of the ion charge. covalent bond order, total energy and the average distance of Fe-O. is studied with density function theory and discrete variational method （DFT-DVM）, one of the first principle methods. With the decrease of the distance of Fe-O. the charge of Fe ion increases, the charge of hydrogen ion decreases, and hydrogen bond is weakened. There are obvious and more stable effects to use the catalyst that contains multiple metal ions or increase the catalyst amount in weakening hydrogen bond of the thick oil. This theoretic work is helpful to exploit and process the thick oil of petroleum and maybe overcome the crisis of petroleum energy is approaching to us.展开更多
A large number of Embedded Atom Method (EAM) potentials have been developed for the Ni/Al system. These potentials are compared to a common data base. It is found that there is significant difference in quality in the...A large number of Embedded Atom Method (EAM) potentials have been developed for the Ni/Al system. These potentials are compared to a common data base. It is found that there is significant difference in quality in these potentials. One of the potentials has also been extended to represent the properties of hydrogen in Ni/Al intermetallics. This potential describes the solution and migration behavior of hydrogen in both Ni and Al.A number of calculations using the Ni/Al/H potential have been performed. It is found that hydrogen strongly prefers sites in Mi3AI that are surrounded by 6 Ni atoms. Calculations of trapping of hydrogen to a number of grain boundaries in Ni3Al have been performed as a function of hydrogen chemical potential at room temperature. The failure of these bicrystals under tensile stress has been examined and will be compared to the failure of pure Mi3AI boundaries.In order to investigate the potential embrittlement of γ/γ'alloys, trapping of hydrogen to a spherical Hi3Al precipitate in Ni as a function of chemical potential at room temperature has been calculated. It appears that the boundary is not a strong trap for hydrogen, hence embrittlement in these alloys is not primarily due to interactions of hydrogen with the γ/γ'interface. (Supported by the U. S. DOE through Contract DE-AC04-94AL85000.)展开更多
1-D quantum calculations of reaction probabilities have been carried out for the col- linear reaction Cl+HCl (v≤3)→ClH (v＇≤3)+Cl using hyperspherical coordinates. An LEPS po- tential energy surface with a shallow ...1-D quantum calculations of reaction probabilities have been carried out for the col- linear reaction Cl+HCl (v≤3)→ClH (v＇≤3)+Cl using hyperspherical coordinates. An LEPS po- tential energy surface with a shallow well depth of -3.22 KJ/mol has been used in the calculations. The state-to-state reaction probabilities have been calculated. According to the results obtained we found that the diagonal (v=v＇) reaction probabilities dominate over the off-diagonal (vv＇) reaction probabilities and the largest off-diagonal reaction probabilities are smaller than 0.1. The reaction probabilities show oscillation as a function of energy. Dynamic resonances strengthen for the potential energy surface with a well.展开更多
Energy security planning is fundamental to safeguarding the traffic operation in large-scale events.To guarantee the promo-tion of green,zero-carbon,and environmental-friendly hydrogen fuel cell vehicles(HFCVs)in larg...Energy security planning is fundamental to safeguarding the traffic operation in large-scale events.To guarantee the promo-tion of green,zero-carbon,and environmental-friendly hydrogen fuel cell vehicles(HFCVs)in large-scale events,a five-stage planning method is proposed considering the demand and supply potential of hydrogen energy.Specifically,to meet the requirements of the large-scale events’demand,a new calculation approach is proposed to calculate the hydrogen amount and the distribution of hydrogen stations.In addition,energy supply is guaranteed from four aspects,namely hydrogen produc-tion,hydrogen storage,hydrogen delivery,and hydrogen refueling.The emergency plan is established based on the overall support plan,which can realize multi-dimensional energy security.Furthermore,the planning method is demonstrative as it powers the Beijing 2022 Winter Olympics as the first“green”Olympic,providing both theoretical and practical evidence for the energy security planning of large-scale events.This study provides suggestions about ensuring the energy demand after the race,broadening the application scenarios,and accelerating the application of HFCVs.展开更多
基金Acknowledgments： Thanks for the subsidization by the National Science Foundation of China （No. 50774070）, Ministry of Education of China （PCSIRT0644） and Open Fund of the State Key Lab of Theoretical ＆ Computational Chemistry.
文摘The process of use catalyst or functional material that contains iron ion to weaken -O-H-O- hydrogen bond of the thick oil to reduce viscidity or crack, in aspects of the ion charge. covalent bond order, total energy and the average distance of Fe-O. is studied with density function theory and discrete variational method （DFT-DVM）, one of the first principle methods. With the decrease of the distance of Fe-O. the charge of Fe ion increases, the charge of hydrogen ion decreases, and hydrogen bond is weakened. There are obvious and more stable effects to use the catalyst that contains multiple metal ions or increase the catalyst amount in weakening hydrogen bond of the thick oil. This theoretic work is helpful to exploit and process the thick oil of petroleum and maybe overcome the crisis of petroleum energy is approaching to us.
文摘A large number of Embedded Atom Method (EAM) potentials have been developed for the Ni/Al system. These potentials are compared to a common data base. It is found that there is significant difference in quality in these potentials. One of the potentials has also been extended to represent the properties of hydrogen in Ni/Al intermetallics. This potential describes the solution and migration behavior of hydrogen in both Ni and Al.A number of calculations using the Ni/Al/H potential have been performed. It is found that hydrogen strongly prefers sites in Mi3AI that are surrounded by 6 Ni atoms. Calculations of trapping of hydrogen to a number of grain boundaries in Ni3Al have been performed as a function of hydrogen chemical potential at room temperature. The failure of these bicrystals under tensile stress has been examined and will be compared to the failure of pure Mi3AI boundaries.In order to investigate the potential embrittlement of γ/γ'alloys, trapping of hydrogen to a spherical Hi3Al precipitate in Ni as a function of chemical potential at room temperature has been calculated. It appears that the boundary is not a strong trap for hydrogen, hence embrittlement in these alloys is not primarily due to interactions of hydrogen with the γ/γ'interface. (Supported by the U. S. DOE through Contract DE-AC04-94AL85000.)
文摘1-D quantum calculations of reaction probabilities have been carried out for the col- linear reaction Cl+HCl (v≤3)→ClH (v＇≤3)+Cl using hyperspherical coordinates. An LEPS po- tential energy surface with a shallow well depth of -3.22 KJ/mol has been used in the calculations. The state-to-state reaction probabilities have been calculated. According to the results obtained we found that the diagonal (v=v＇) reaction probabilities dominate over the off-diagonal (vv＇) reaction probabilities and the largest off-diagonal reaction probabilities are smaller than 0.1. The reaction probabilities show oscillation as a function of energy. Dynamic resonances strengthen for the potential energy surface with a well.
基金The authors thank the support of colleagues from Beijing Transport Institute.
文摘Energy security planning is fundamental to safeguarding the traffic operation in large-scale events.To guarantee the promo-tion of green,zero-carbon,and environmental-friendly hydrogen fuel cell vehicles(HFCVs)in large-scale events,a five-stage planning method is proposed considering the demand and supply potential of hydrogen energy.Specifically,to meet the requirements of the large-scale events’demand,a new calculation approach is proposed to calculate the hydrogen amount and the distribution of hydrogen stations.In addition,energy supply is guaranteed from four aspects,namely hydrogen produc-tion,hydrogen storage,hydrogen delivery,and hydrogen refueling.The emergency plan is established based on the overall support plan,which can realize multi-dimensional energy security.Furthermore,the planning method is demonstrative as it powers the Beijing 2022 Winter Olympics as the first“green”Olympic,providing both theoretical and practical evidence for the energy security planning of large-scale events.This study provides suggestions about ensuring the energy demand after the race,broadening the application scenarios,and accelerating the application of HFCVs.
