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Assessment of wind energy potential in China 被引量:5
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作者 Zhu Rong Zhang De Wang Yuedong Xing Xuhuang Li Zechun 《Engineering Sciences》 EI 2009年第2期18-26,31,共10页
China wind atlas was made by numerical simulation and the wind energy potential in China was calculated. The model system for wind energy resource assessment was set up based on Canadian Wind Energy Simulating Toolkit... China wind atlas was made by numerical simulation and the wind energy potential in China was calculated. The model system for wind energy resource assessment was set up based on Canadian Wind Energy Simulating Toolkit (WEST) and the simulating method was as follows. First, the weather classes were obtained depend on meteorological data of 30 years. Then, driven by the initial meteorological field produced by each weather class, the meso-scale model ran for the distribution of wind energy resources according each weather class condition one by one. Finally, averaging all the modeling output weighted by the occurrence frequency of each weather class, the annual mean distribution of wind energy resources was worked out. Compared the simulated wind energy potential with other results from several activities and studies for wind energy resource assessment, it is found that the simulated wind energy potential in mainland of China is 3 times that from the second and the third investigations for wind energy resources by CMA, and is similar to the wind energy potential obtained by NREL in Solar and Wind Energy Resource Assessment(SWERA) project. The simulated offshore wind energy potential of China seems smaller than the true value. According to the simulated results of CMA and considering lots of limited factors to wind energy development, the final conclusion can be obtained that the wind energy availability in China is 700~1 200 GW, in which 600~1 000 GW is in mainland and 100~200 GW is on offshore, and wind power will become the important part of energy composition in future. 展开更多
关键词 wind arias meso-scale numerical model numerical simulation for wind energy resource assessment wind energy potential area for wind energy potential wind energy availability
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Analysis and Assessment of Wind Energy Potential of Almukalla in Yemen
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作者 Murad A.A.Almekhlafi Fahd N.Al-Wesabi +5 位作者 Majdy M.Eltahir Anwer Mustafa Hilal Amin M.El-Kustaban Abdelwahed Motwakel Ishfaq Yaseen Manar Ahmed Hamza 《Computers, Materials & Continua》 SCIE EI 2022年第8期3113-3129,共17页
Energy is an essential element for any civilized country’s social and economic development,but the use of fossil fuels and nonrenewable energy forms has many negative impacts on the environment and the ecosystem.The ... Energy is an essential element for any civilized country’s social and economic development,but the use of fossil fuels and nonrenewable energy forms has many negative impacts on the environment and the ecosystem.The Republic of Yemen has very good potential to use renewable energy.Unfortunately,we find few studies on renewable wind energy in Yemen.Given the lack of a similar analysis for the coastal city,this research newly investigates wind energy’s potential near the Almukalla area by analyzing wind characteristics.Thus,evaluation,model identification,determination of available energy density,computing the capacity factors for several wind turbines and calculation of wind energy were extracted at three heights of 15,30,and 50meters.Average wind speeds were obtained only for the currently available data of five recent years,2005–2009.This study involves a preliminary assessment of Almukalla’s wind energy potential to provide a primary base and useful insights for wind engineers and experts.This research aims to provide useful assessment of the potential of wind energy in Almukalla for developing wind energy and an efficient wind approach.The Weibull distribution shows a perfect approximation for estimating the intensity of Yemen’s wind energy.Depending on both theWeibullmodel and the results of the annual wind speed data analysis for the study site in Mukalla,the capacity factor for many turbines was also calculated,and the best suitable turbine was selected.According to the International Wind Energy Rating criteria,Almukalla falls under Category 7,which is,rated“Superb”most of the year. 展开更多
关键词 Almukalla energy potential Rayleigh distribution Weibull distribution wind power density wind speed
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Analysis and Assessment of Wind Energy Potential of Socotra Archipelago in Yemen
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作者 Murad A.Almekhlafi Fahd N.Al-Wesabi +6 位作者 Imran Khan Nadhem Nemri Khalid Mahmood Hany Mahgoub Noha Negm Amin M.El-Kustaban Ammar Zahary 《Computers, Materials & Continua》 SCIE EI 2022年第1期1177-1193,共17页
The increasing use of fossil fuels has a significant impact on the environment and ecosystem,which increases the rate of pollution.Given the high potential of renewable energy sources inYemen and the absence of simila... The increasing use of fossil fuels has a significant impact on the environment and ecosystem,which increases the rate of pollution.Given the high potential of renewable energy sources inYemen and the absence of similar studies in the region,this study aims to examine the potential of wind energy in Socotra Island.This was done by analyzing and evaluating wind properties,determining available energy density,calculating wind energy extracted at different altitudes,and then computing the capacity factor for a number of wind turbines and determining the best.The average wind speed in Socotra Island was obtained from the Civil Aviation and Meteorology Authority data,only for the five-year data currently available.The results showed high wind speeds from June to September(9.85-14.88 m/s)while the wind speed decreased for the rest of the year.The average wind speed in the five years was 7.95 m/s.The average annual wind speed,wind energy density,and annual energy density were calculated at different altitudes(10,30,and 50 m).According to the International Wind Energy Rating criteria,the region of Socotra Island falls under Category 7 and is classified as‘Superb’for most of the year.This study provides useful information for developing wind energy and an efficient wind approach. 展开更多
关键词 energy potential wind characteristics Weibull distribution wind power density Socotra island
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Analysis and Assessment of Wind Energy Potential of Al-Hodeidah in Yemen
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作者 Fahd N.Al-Wesabi Murad A.Almekhlafi +5 位作者 Mohammed Abdullah Al-Hagery Mohammad Alamgeer Khalid Mahmood Majdy M.Eltahir Ali M.Al-Sharafi Amin M.El-Kustaban 《Computers, Materials & Continua》 SCIE EI 2021年第11期1995-2011,共17页
Renewable energy is one of the essential elements of the social and economic development in any civilized country.The use of fossil fuels and the non-renewable form of energy has many adverse effects on the most of ec... Renewable energy is one of the essential elements of the social and economic development in any civilized country.The use of fossil fuels and the non-renewable form of energy has many adverse effects on the most of ecosystems.Given the high potential of renewable energy sources in Yemen and the absence of similar studies in the region,this study aimed to examine the wind energy potential of Hodeidah-Yemen Republic by analyzing wind characteristics and assessment,determining the available power density,and calculate the wind energy extracted at different heights.The average wind speed of Hodeidah was obtained only for the data currently available for the five years 2005–2009(due to the current economic and the political situation in Yemen).The results show that the average wind speed in the five years is(25.2 W/m2 at 10 m,93.9 W/m2 at 30 m,and 173.5 W/m2 at 50 m).The average yearly wind power density(25.2 W/m2 at 10 m,93.9 W/m2 at 30 m and 173.5 W/m2 at 50m),and the average yearly energy density(220.8 KWh/m2/year at 10 m,822.6 KWh/m2/year at 30 m and 1519.9 KWh/m2/year at 50 m).This research is a preliminary assessment of the potential of wind energy in Hodeidah,which provides useful information for developing wind energy and an efficient wind approach.According to the International Wind Energy Rating criteria,the region of Hodeidah falls under‘Class 2’and is classified as‘Marginal’for most of the year. 展开更多
关键词 energy potential wind speed weibull distribution wind power density
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Assessment of the Wind Energy Potential of Two Burundian Sites
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作者 Mathias Bashahu Pierre Nsabimana +1 位作者 Juvenal Barakamfitiye Fidele Niyukuri 《Energy and Power Engineering》 2022年第5期181-200,共20页
1-year hourly wind speed data from two Burundian stations, namely Bujumbura and Muyinga, have been processed in this work to bring an efficient help for the planning and installation of wind energy conversion systems ... 1-year hourly wind speed data from two Burundian stations, namely Bujumbura and Muyinga, have been processed in this work to bring an efficient help for the planning and installation of wind energy conversion systems (WECS) at those localities. Mean seasonal and diurnal variations of wind direction and wind shear exponent have been derived. Two-parameter Weibull probability density functions (PDFs) fitting the observed monthly and annual wind speed relative frequency distributions have been implemented. As shown through three complementary statistical tests, the fitting technique was very satisfactory. A wind resource analysis at 10 m above ground level (AGL) has led to a mean power density at Bujumbura which is almost thirteen fold higher than at Muyinga. The use of the empirical power law to extrapolate wind characteristics at heights from 150 to 350 m AGL has shown that energy potential of hilltops around Muyinga was only suitable for small, individual scale wind energy applications. At the opposite, wind energy potential of ridge-tops and hilltops around Bujumbura has been found suitable for medium and large scale electricity production. For that locality and at those heights, energy outputs and capacity factors (CF or C<sub>f</sub>) have been computed for ten selected wind turbines (WTs), together with costs of electricity (COE) using the present value of cost (PVC) method. Amongst those WTs, YDF-1500-87 and S95-2.1 MW have emerged as the best options for installation owing to their highest CF and lowest COE. Moreover, an analysis of those two quantities at monthly basis for YDF-1500-87 WT has led to its best performance in the dry season. Compared to the average present COE of household hydroelectricity consumption, results of this study have evidenced economical feasibility and benefit of WECS setting in selected Burundian sites in order to supplement traditional electricity sources. 展开更多
关键词 Wind Shear Exponent Two-Parameter Weibull PDFs Statistical Tests Wind energy potential WT’s energy Output and Capacity Factor Cost of Electricity Two Burundian Sites
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Energy potential assessment and techno-economic analysis of micro hydro-photovoltaic hybrid system in Goda Warke village,Ethiopia
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作者 Ephrem Assefa Feyissa Getachew Shunki Tibba +2 位作者 Tarekegn Limore Binchebo Endeshaw Alemu Bekele Adem Tibesso Kole 《Clean Energy》 EI CSCD 2024年第1期237-260,共24页
Rural Ethiopia has significant untapped potential for hydro and solar energy generation systems.However,challenges arise from seasonal variations and unfavourable topographic positions of flowing rivers,hindering the ... Rural Ethiopia has significant untapped potential for hydro and solar energy generation systems.However,challenges arise from seasonal variations and unfavourable topographic positions of flowing rivers,hindering the efficient exploitation of these resources.Despite the country’s abundance in hydro and solar energy resources,>75%of the population still lack access to electricity from the national grid.This work deals with energy resource potential assessment and techno-economic analysis of micro hydro-photovol-taic(PV)hybrid systems,considered in the case study of Goda Warke village,located in the Yaya Gulele district.A novel framework is proposed that utilizes the Natural Resource Soil Conservation Service curve number method to assess the energy potential of micro-hydro energy in ungauged basins,specifically at the exit point of the Girar River basin catchment.The average monthly flow rate in the basin is 0.975 m3/s,while the area exhibits a solar radiation potential of 5.39 kWh/m^(2)/day.Energy policy promotes expanding ac-cess to modern energy sources and utilization of indigenous energy resources.Simulation results indicate that the hydro/PV/diesel generator(DG)/battery and hydro/PV/battery systems are the most optimal choices based on net present cost,with the inclusion of a DG for economic comparison.Micro-hydro energy covers most of the electric load in the area,achieving a capacity factor of 47.5%.The cost of energy and net present cost were found to be sensitive to variables such as the price of diesel fuel,pipe head loss,and the growth of the village load.The optimized system demonstrated a hydro energy potential of 1405.37 MWh/year and a PV energy output of 274.04 MWh/year,resulting in a levelized cost of energy of 0.0057 and 0.049$/kWh for the hydro and PV components,respectively. 展开更多
关键词 energy potential hybrid micro hydro-photovoltaic Natural Resource Soil Conservation Service curve number sensitivity variable
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Ab initio potential energy surface and anharmonic vibration spectrum of NF_(3)^(+)
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作者 陈艳南 徐建刚 +3 位作者 范江鹏 马双雄 郭甜 张云光 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期327-333,共7页
Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction... Potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction(VCI). Based on an iterative algorithm, the surfaces(SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional and two-dimensional PESs are calculated after reaching a convergence threshold, finally the smooth image of the potential energy surface is fitted. The PESs accurately account for the interaction between the different modes, with the mode q_(6) symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF_(3)^(+) are calculated, which generate the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared spectra.Modal antisymmetric stretching ν_(5) and symmetric stretching ν_(6) exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory. 展开更多
关键词 ab initio methods potential energy surfaces vibration frequencies coupled resonance infrared spectra
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Research on Potential Energy Recovery System of 16T Wheeled Hybrid Excavator
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作者 SHI Kaikai YUAN Zhonghui 《International Journal of Plant Engineering and Management》 2023年第2期113-122,共10页
The system translates the arm/boom/buck's potential energy into electrical energy and then the electrical energy is stored in a storage device.This study develops a set of energy management strategy to make the re... The system translates the arm/boom/buck's potential energy into electrical energy and then the electrical energy is stored in a storage device.This study develops a set of energy management strategy to make the recoverable energy recycling efficiently.This energy of traditional excavator is lost in the form of heat energy,which is wasteful,and makes the component's temperature higher and higher to reduce the machine's life.Research on this system not only conforms to the current topic of energy crisis,but also mates with the actual engineering,so it is significant to research that. 展开更多
关键词 hybrid excavator potential energy recove ARM energy saving
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Global Potential Energy Surface for the H+CH4←→H2+CH3 Reaction using Neural Networks 被引量:1
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作者 徐昕 陈俊 张东格 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第4期373-379,J0001,共8页
A globla potential energy surface (PES) for the H+CH4←→H2+CH3 reaction has been constructed using the neural networks method based on 47783 high level ab initio geometry points. Extensive quasi-classical traject... A globla potential energy surface (PES) for the H+CH4←→H2+CH3 reaction has been constructed using the neural networks method based on 47783 high level ab initio geometry points. Extensive quasi-classical trajectories and quantum scattering calculations were carried out to check the convergence of the PES. This PES, fully converged with respect to the fitting procedure and the number of ab initio points, has a very small fitting error, and is much faster on evaluation than the modified Shepard interpolating PES, representing the best available PES for this benchmark polyatomic system. 展开更多
关键词 potential energy surface Neural networks Ab inito CH5
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Mapping of energy potential through annual crop residues in Turkey 被引量:1
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作者 Cengiz Karaca 《International Journal of Agricultural and Biological Engineering》 SCIE EI CAS 2015年第2期104-109,I0001,共7页
The objective of this study was to determine the annual crop residue potential in terms of types,quantities and mapping in Turkey.The calorific values of agricultural residues were determined by calorimeter according ... The objective of this study was to determine the annual crop residue potential in terms of types,quantities and mapping in Turkey.The calorific values of agricultural residues were determined by calorimeter according to ASTM D 5865 Standard Test Method for Coal and Coke 2002.In this study,the energy potential of annual crop residues was evaluated by ArcGIS^(TM) which is a geographical information system program.The total amount of unused annual crop residues was approximately 15.24 Mt/a.It was found that the total calorific value of the field crop residues was around 268 PJ/a for the 2012 production period in Turkey.The major crops included in the ratio of the total calorific value were maize(45.81%),wheat(21.30%),sunflower(15.10%)and cotton(18.1%).The amount of CO_(2) emitted into the atmosphere can be reduced by 30 Mt/a year through the use of agricultural residues. 展开更多
关键词 agricultural residue exploitable energy potential MAPPING GIS TURKEY
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Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid
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作者 韦文美 郑仁慧 +2 位作者 吴允凯 杨帆 洪石 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第6期659-662,I0003,共5页
The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311+ G(2d,2p) method. The potential energy surfaces (PES) along the O-N and O-O bonds have been scanned at CCSD(T)/aug-cc-pVDZ le... The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311+ G(2d,2p) method. The potential energy surfaces (PES) along the O-N and O-O bonds have been scanned at CCSD(T)/aug-cc-pVDZ level, respectively. The calculated results show that on the O-N PES, the O3-N4 bond length of the loose transition state is 2.82A^° and the corresponding energy barrier is 25.6 kcal/mol, while on the O-O PES, the loose transition state with of O2-O3 bond length of 2.35A^° has the energy barrier of 37.4 kcal/mol. Thus the primary reaction path for peroxynitric acid is the dissociation into HO2 and NO2. 展开更多
关键词 Peroxynitric acid STRUCTURE potential energy surface Theoretical study
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A Global ab initio Potential Energy Surface for F+H_(2)→HF+H 被引量:4
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作者 许传秀 谢代前 张东辉 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第2期96-98,共3页
A global three dimensional potential energy surface for the F+H2→HF+H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configur... A global three dimensional potential energy surface for the F+H2→HF+H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included. 展开更多
关键词 potential energy surface Multi-reference configuration interaction Spin-orbit coupling FH2
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Three-dimensional Potential Energy Surface and Bound States of the Ar2-Ne Complex
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作者 牛梅 许小涛 +2 位作者 陈侠 胡小龙 凤尔银 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2010年第5期549-552,621,共5页
The first three-dimensional interaction potential energy surface (PES) of the Ar2-Ne complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitatio... The first three-dimensional interaction potential energy surface (PES) of the Ar2-Ne complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations CCSD(T). The aug-cc-pVQZ basis sets are employed for all atoms, including an additional (3s3p2d2flg) set of midpoint bond functions. The calculated single point energies are fitted to an analytic two-dimensional potential model at each of seven fixed rAr~ values. The seven model potentials are then used to construct the three- dimensional PES by interpolating along (r-re) using a sixth-order polynomial. The PES is used in the following rovibrational energy levels calculations. The comparisons of theoretical transition frequencies and spectroscopic constants with the experimental results are given. 展开更多
关键词 Ar2-Ne complex potential energy surface Rotational spectra
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A UNIVERSAL ANALYTIC POTENTIAL-ENERGY FUNCTION BASED ON A PHASE FACTOR 被引量:11
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作者 CFYu KYan DZLiu 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 2006年第6期455-468,共14页
Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are o... Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of face-centered cubic (fcc) metals - Al, Cu, Ag, etc. are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values. 展开更多
关键词 universal potential energy function field equation phase factor derivative renormalization linear thermal expansion coefficient Young's modulus force constant
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Structure and Properties of Hydrotalcite Using Electrostatic Potential Energy Model 被引量:4
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作者 Zhe-ming Ni Guo-xiang Pan +3 位作者 Li-geng Wang Wei-hua Yu Cai-ping Fang Dan Li 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第3期277-280,共4页
The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and t... The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and the anionic stability of the hydrotalcites was investigated. The charge density of the layer and the distance between the adjacent anions varied with the molar ratio of Al^3+/(Mg^2+ + Al^3+). Anionic potential energy depended on the charge and size of the anions. Calculation results remained consistent with thermal stability and the ion exchange ability reported. This model is able to predict anionic stability of the hydrotalcites. 展开更多
关键词 HYDROTALCITE Electrostatic potential energy model Thermal stability Ion exchange
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Assessment of grid inherent vulnerability considering open circuit fault under potential energy framework 被引量:3
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作者 刘群英 刘起方 +1 位作者 黄琦 刘俊勇 《Journal of Central South University》 SCIE EI CAS 2010年第6期1300-1309,共10页
A potential energy framework for assessment of grid vulnerability was presented.In the framework,the branch potential energy function model was constructed.Two indexes,current vulnerability and forecasting vulnerabili... A potential energy framework for assessment of grid vulnerability was presented.In the framework,the branch potential energy function model was constructed.Two indexes,current vulnerability and forecasting vulnerability,were calculated.The current vulnerability was used to identify the current vulnerable area through calculating the distance between the current transmitted power and initial transmitted power;and the forecast vulnerability under variation of power injection was used to predict the vulnerable area of next step and verify the current vulnerable area.Numerical simulation was performed under variant operating conditions with IEEE-30 bus system,which shows that almost area of 90% overlaps between current vulnerable area and forecasting vulnerable area,the overlapped area is termed as inherent vulnerable area of grid.When considering N-1 contingency,the assessment results of this method proposed agree with those of optimal power flow.When considering N-2 contingency,optimal power flow fails to obtain correct results,while the method based on energy framework gives reliable results. 展开更多
关键词 inherent vulnerability branch potential energy (BPE) current vulnerability forecasting vulnerability phase angledifference
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Structure and analytical potential energy function for the ground state of the BC^x (x=0, -1) 被引量:3
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作者 耿振铎 张岩松 +2 位作者 樊晓伟 路战胜 罗改霞 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第6期1257-1261,共5页
In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, har... In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data (αe, ωe and ωeχe) of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data. 展开更多
关键词 ab initio ground state potential energy function
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Analysis of Potential Energy Surface for Butanone Isomerization 被引量:3
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作者 Xue Yang Bing Yan +3 位作者 Hai-feng Xu Rui-han Zhu Mei-xia Zhang Da-jun Ding 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2013年第5期519-525,I0003,共8页
The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the ... The potential energy surfaces for butanone isomerization have been investigated by density function theory calculation. Six main reaction pathways are confirmed using the intrinsic reaction coordinate method, and the corresponding isomerization products are 1-buten-2-ol, 2-buten-2-ol, butanal or 1-buten-l-ol, methyl 1-propenyl ether, methyl allyl ether, and ethyl vinyl ether, respectively. Among them, there are three pathways through butylene oxide, indicating butylene oxide is an important intermediate product during butanone isomer ization. The calculated vertical ionization energies of the reactant and its products are in a good agreement with the experimental values available. From the consideration for the relative energies Of transition states and the number of high-energy barriers we infer that the reaction pathway butanone-*l-buten-2-ol---2-buten-2-oi is the most competitive. The obtained results are informative for future studies on isomerization of ketone molecules. 展开更多
关键词 BUTANONE ISOMERIZATION Density function theory potential energy surface Vertical ionization energy
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Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B^1∏ of ^7LiH 被引量:3
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作者 施德恒 刘玉芳 +2 位作者 孙金锋 朱遵略 杨向东 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第12期2928-2933,共6页
The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-ada... The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories. 展开更多
关键词 ab initio calculation dissociation energy analytic potential energy function
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Accurate potential energy function and spectroscopic study of the X^2Σ^+,A^2Ⅱ and B^2Σ^+ states of the CP radical 被引量:3
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作者 刘玉芳 贾毅 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第3期170-176,共7页
This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X^2∑+, A^2П and B^2∑+ states of the CP radical by the highly accurate valence intern... This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X^2∑+, A^2П and B^2∑+ states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets (aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom). The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants (Be, αe and ωeχe) of these states. For the X2∑+ state, the obtained values of De, Be, αe, ωeχe, Re and ωe are 5.4831 eV, 0.792119 cm-1, 0.005521 cm-1, 6.89653 cm-1, 0.15683 nm, 12535.11 cm-1, respectively. For the A2H state, the present values of De, Be,αe, ωeχe, Re and We are 4.586 eV, 0.703333 cm-1, 0.005458 cm-1, 6.03398 cm-1, 0.16613 nm, 1057.89 cm-1, respectively. For the B2E+ state, the present values of De, Be, αe, ωeχe, Re and We are 3.506 eV, 0.677561 cm-1, 0.00603298 cm-1, 5.68809 cm-1, 0.1696 nm, 822.554 cm-1, respectively. For these states, the vibrational states with the rotational quantum number J equals zero (J = 0) are studied by solving the radial nuclear Schr6dinger equation using the Numerov method. For each vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental results. 展开更多
关键词 multi-reference configuration interaction potential energy curve molecular constant spectroscopic parameter
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