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SELF-CONSISTENT TOTAL ENERGIES AND ELECTRONIC STRUCTURES OF HYDROGENIZED Ni,Al AND Ni_3Al
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作者 XIE Qian, CHEN NanxianUniversity of Science and Technology Beijing. Beijing, China 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 1994年第3期220-228,共9页
By use of the self-consistent method of linear muffin-tin orbitals with the atomic sphere approximation on the basis of density functional theory, the total energies and the electron-ic sTructures ofNi, Al, and their ... By use of the self-consistent method of linear muffin-tin orbitals with the atomic sphere approximation on the basis of density functional theory, the total energies and the electron-ic sTructures ofNi, Al, and their hydrides NiH. A1H and Ni3AlH are calculated. The theoretical excess energies and the lattice strains due to hydrogen absorption consequently obtained from the ah initio results indicate that Ni is a better hydrogen absorber than Al, an. the absorptivity of Ni3Al dramatically decreases owing to the repulsion between Al and H On the other hand, the changes of band structures due to hydrogenation are found to be remparkable except that tor Al. and they are shown to be the qualitative manifestation of existing conclusions from photoemission experiments. 展开更多
关键词 total energy electronic structure hydrogenized Ni. Ai. Ni3Al
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Estimates of the Charges and Size of the Three Types of Neutrinos
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作者 Ardeshir Irani 《Journal of High Energy Physics, Gravitation and Cosmology》 CAS 2024年第4期1467-1469,共3页
It is the current belief of the Physics Community that neutrinos are bereft of Charge because of Conservation of Charge in decay processes such as Beta Decay and are point particles with no physical size or shape. It ... It is the current belief of the Physics Community that neutrinos are bereft of Charge because of Conservation of Charge in decay processes such as Beta Decay and are point particles with no physical size or shape. It is the purpose of this paper to calculate the charges and the size of the electron neutrino, the muon neutrino, and the tau neutrino based on data available of their rest masses using the charges and rest masses of the electron, muon, and tau leptons from the Standard Model of Particle Physics Table. We base our calculations on the premise that Energy can create both Mass and Charge. Charge by itself is not conserved in any process that produces neutrinos. Only Total Energy is conserved. 展开更多
关键词 Electron Neutrino Muon Neutrino Tau Neutrino Standard Model of Particle Physics Beta Decay total Energy
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Bound State Description of Particles from a Quantum Field Theory of Fermions and Bosons, Compatible with Relativity
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作者 Hans-Peter Morsch 《Journal of High Energy Physics, Gravitation and Cosmology》 CAS 2024年第2期562-573,共12页
Both, the dilemma to find a quantum field theory consistent with Einstein’s law of relativity and the problem to describe existing particles as bound states of matter has been solved by calculating bound state matrix... Both, the dilemma to find a quantum field theory consistent with Einstein’s law of relativity and the problem to describe existing particles as bound states of matter has been solved by calculating bound state matrix elements from a dual fermion-boson Lagrangian. In this formalism, the fermion binding energies are compensated by boson energies, indicating that particles can be generated out of the vacuum. This yields quantitative solutions for various mesons ω (0.78 GeV) - Υ (9.46 GeV) and all leptons e, μ and τ, with uncertainties in the extracted properties of less than 1‰. For transparency, a Web-page with the address htpps://h2909473.stratoserver.net has been constructed, where all calculations can be run on line and also the underlying fortran source code can be inspected. 展开更多
关键词 Quantum Field Theory of Fermion and Boson Fields Hadrons and Leptons Described as Bound States of Relativistic Fermions and Bosons Leading to a total Energy Equal to Zero
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Total Energy Expenditure of 16 Chinese Young Men Measured by the Doubly Labeled Water Method 被引量:4
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作者 ZHUO Qin SUN Rui +5 位作者 GOU Ling Yan PIAO Jian Hua LIU Jian Min TIAN Yuan ZHANG Yu Hui YANG Xiao Guang 《Biomedical and Environmental Sciences》 SCIE CAS CSCD 2013年第6期413-420,共8页
Objective Doubly labeled water (DLW) method is the gold standard for measuring total energy expenditure (TEE). We used this method to measure TEE in Chinese young men. Methods Sixteen healthy young men age 23±... Objective Doubly labeled water (DLW) method is the gold standard for measuring total energy expenditure (TEE). We used this method to measure TEE in Chinese young men. Methods Sixteen healthy young men age 23±1 recruited. TEE was measured by the DLW method, by indirect calorimetry. We also conducted 24-h estimate energy requirements of the subjects. years with body mass index 22.0±1.4 kg/m2 were and basal energy expenditure (BEE) was determined activity, energy balance and factorial approach to Results TEE of subjects by DLW method was 9.45±0.57 M J/day (2258±180 kcal/day). The 24-h activity was 10.80±0.33 M J/day (2582±136 kcal/day). The energy requirement, derived from energy balance observations, was 9.93±1.32 M J/day (2373±315 kcal/day). The BEE of 6.65±0.28 M J/day (1589±67 kcal/day), calculated by the adjusted Schofield equation, was significantly higher (P〈O.O01) than that measured by indirect calorimetry, 5.99-±0.66 M J/day (1433-±158 kcal/day). The TEE derived from the factorial approach was 10.31-±0.43 M J/day (2463±104 kcal/day). Conclusion The TEE of Chinese young men measured by the DLW method was about 10% lower than the current recommended nutrient intake (RNI), suggesting that the RNI for Chinese men maybe overestimated. Further studies are warranted to determine the value of the estimated energy requirement. 展开更多
关键词 Doubly labeled water total energy expenditure Recommended nutrient intakes Estimatedenergy requirement Chinese young men
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RENEWAL OF BASIC LAWS AND PRINCIPLES FOR POLAR CONTINUUM THEORIES (Ⅷ)—PRINCIPLE OF TOTAL WORK AND ENERGY 被引量:2
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作者 戴天民 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 2005年第3期313-318,共6页
Theoretical incompleteness of the existing conservation laws of energy for polar continuum mechanics is further clarified. For completeness, the principles of total work and energy and of total work and energy of incr... Theoretical incompleteness of the existing conservation laws of energy for polar continuum mechanics is further clarified. For completeness, the principles of total work and energy and of total work and energy of incremental rate type are postulated. Via total variations of the former and the latter of them, the principles of virtual displacement and microrotation & stress and couple stress as well as virtual velocity and angular velocity & stress rate and couple stress rate are immediately obtained, respectively. From these principles all balance equations and boundary conditions for micropolar mechanics are naturally and simultaneously deduced. The essential differences between the nontraditional results obtained in this paper and the existing conservation laws of energy are expounded. 展开更多
关键词 micropolar continua total work and energy total virtual work and energy incremental rate type conservation law of energy
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Total Energy Conservation and the Symplectic Algorithm 被引量:1
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作者 季仲贞 王 斌 +1 位作者 赵 颖 杨宏伟 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 2002年第3期459-467,共9页
Based on the principle of total energy conservation, we give two important algorithms, the total energy conservation algorithm and the symplectic algorithm, which are established for the spherical shallow water equati... Based on the principle of total energy conservation, we give two important algorithms, the total energy conservation algorithm and the symplectic algorithm, which are established for the spherical shallow water equations. Also, the relation between the two algorithms is analyzed and numerical tests show the efficiency of the algorithms. 展开更多
关键词 Atmospheric and oceanic equations Conservative system Symplectic scheme total energy conservation Hamiltonian system
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Influencing Factors of Total Factor Energy Efficiency in Bohai Rim Region Based on DEA-Tobit Model 被引量:1
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作者 Weifeng Gong Xiaohong Qi +2 位作者 ChuanhuiWang Wenwen Li Yang Xu 《Energy Engineering》 EI 2022年第4期1663-1679,共17页
Bohai Rim region is an important economic development area and a large carbon emission area in China.It is of great significance to explore the total factor energy efficiency and its influencing factors for the low ca... Bohai Rim region is an important economic development area and a large carbon emission area in China.It is of great significance to explore the total factor energy efficiency and its influencing factors for the low carbon transformation and high-quality development of the Bohai Rim region.Based on the total factor energy efficiency framework,the DDF-DEA model was used to calculate the total factor energy efficiency,and the internal and external differences of the total factor energy efficiency were further analyzed.The internal and external influencing factors were determined by ML index method and classical endogenous growth theory,and then the Tobit panel model was used to empirically analyze the action mechanism of all influencing factors of total factor energy efficiency in the Bohai Rim region.The results show that the pure technical efficiency,scale efficiency and technological progress among the internal influencing factors contribute to the improvement of energy efficiency in the Bohai Rim region.Industrial structure,industrial internal structure and ownership structure inhibit the improvement of energy efficiency.Energy consumption structure and energy endowment also have a negative impact on energy efficiency.Therefore,measures such as promoting technological progress,adjusting economic structure and optimizing energy structure will effectively improve total factor energy efficiency in the Bohai Rim region. 展开更多
关键词 total factor energy efficiency influencing factors Bohai Rim region DEA-Tobit model ML index method
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SUPER NONLINEAR TOTAL ENERGY OF A PARTICLE AND THE THEORY OF DE BROGLIE WAVE
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作者 杨文熊 杨长俊 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 1999年第5期65-69,共5页
By using Laurent series, the veloci ty (~c) is expanded and then the total energy expression of a particle moving w ith high velocity is obtained. The total energy contains two parts: the rest e ne rgy and the kineti... By using Laurent series, the veloci ty (~c) is expanded and then the total energy expression of a particle moving w ith high velocity is obtained. The total energy contains two parts: the rest e ne rgy and the kinetic energy. Also in this paper the theory of the de Broglie wave from the relation of the energy_momentum is obtained in which the phase velocit y is still less than the velocity of light c . 展开更多
关键词 super nonlinear total energy kinetic e nergy rest energy MOMENTUM de Broglie wave
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Impacts of Total Energy Consumption Control and Energy Quota Allocation on China′s Regional Economy Based on A 30-region Computable General Equilibrium Analysis
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作者 LI Na SHI Minjun +1 位作者 SHANG Zhiyuan YUAN Yongna 《Chinese Geographical Science》 SCIE CSCD 2015年第6期657-671,共15页
This paper examined the impacts of the total energy consumption control policy and energy quota allocation plans on China′s regional economy. This research analyzed the influences of different energy quota allocation... This paper examined the impacts of the total energy consumption control policy and energy quota allocation plans on China′s regional economy. This research analyzed the influences of different energy quota allocation plans with various weights of equity and efficiency, using a dynamic computable general equilibrium(CGE) model for 30 province-level administrative regions. The results show that the efficiency-first allocation plan costs the least but widens regional income gap, whereas the outcomes of equity-first allocation plan and intensity target-based allocation plan are similar and are both opposite to the efficiency-first allocation plan′ outcome. The plan featuring a balance between efficiency and equity is more feasible, which can bring regional economic losses evenly and prevent massive interregional migration of energy-related industries. Furthermore, the effects of possible induced energy technology improvements in different energy quota allocation plans were studied. Induced energy technology improvements can add more feasibility to all allocation plans under the total energy consumption control policy. In the long term, if the policy of the total energy consumption control continues and more market-based tools are implemented to allocate energy quotas, the positive consequences of induced energy technology improvements will become much more obvious. 展开更多
关键词 total energy consumption control energy quota allocation computable general equilibrium (CGE) model induced energytechnology improvements
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Study of Total Process Energy Integration
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作者 俞红梅 姚平经 袁一 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 1999年第2期182-188,共7页
The energy utilization consistency method in process integration extracts the key component of process energy utilization, and simplifies the procedure of process analysis and integration. The method allows the conver... The energy utilization consistency method in process integration extracts the key component of process energy utilization, and simplifies the procedure of process analysis and integration. The method allows the conversion of the total process energy integration into a synthesis problem of a pseudo-heat exchanger network. The advantages of using the energy utilization consistency and the pseudo-temperature methods are presented by two examples of integration of large-scale complex processes. The improved genetic algorithm is proved to be an effective tool in the retrofitting procedures. 展开更多
关键词 total process energy integration global optimization synthesis of heat exchanger net-works ethylene process
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Total Energy and Electronic States of CdSe Nanoparticles
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作者 V.Zavodinsky O.Gorkusha A.Kuz’menko 《Semiconductor Science and Information Devices》 2022年第1期1-7,共7页
The authors fulfilled calculations of the total energy and electronic states of Cd_(n)Se_(n) nanoparticle:“wurzite”,“sphalerite”and“rock-salt”types of the structure.It was shown that at n≤72 the“rock-salt”typ... The authors fulfilled calculations of the total energy and electronic states of Cd_(n)Se_(n) nanoparticle:“wurzite”,“sphalerite”and“rock-salt”types of the structure.It was shown that at n≤72 the“rock-salt”type is the most favorable energetically.However the extrapolation of the behavior of the energy per Cd-Se atomic pair shows that for n>130(corresponding to a size of about 2 nm),particles with a“wurtzite”structure can be more advantageous.Particles of the“wurtzite”and“rock-salt”types have an electronic structure with an energy gap.For particles with the“wurtzite”structure,the gap width decreases with increasing particle size:from 3.3 eV to 2.2 eV as the particle increases from 0.5 nm to 1.5 nm.For particles of the“rock-salt”type,the gap width grows slightly,remaining about 3 eV.“Sphalerite”-type particles have a metal-like electronic structure. 展开更多
关键词 NANOPARTICLES Cadmium selenide total energy Energetic gap Modeling with pseudopotentials
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Rapid diagnostic method for transplutonium isotope production in high flux reactors 被引量:4
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作者 Qing-Quan Pan Qing-Fei Zhao +3 位作者 Lian-Jie Wang Bang-Yang Xia Yun Cai Xiao-Jing Liu 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2023年第3期125-142,共18页
Transplutonium isotopes are scarce and need to be produced by irradiation in high flux reactors.However,their production is inefficient,and optimization studies are necessary.This study analyzes the physical nature of... Transplutonium isotopes are scarce and need to be produced by irradiation in high flux reactors.However,their production is inefficient,and optimization studies are necessary.This study analyzes the physical nature of transplutonium isotope produc-tion using ^(252)Cf,^(244)Cm,^(242)Cm,and ^(238)Pu as examples.Traditional methods based on the Monte Carlo burnup calculation have the limitations of many calculations and cannot analyze the individual energy intervals in detail;thus,they cannot sup-port the refined evaluation,screening,and optimization of the irradiation schemes.After understanding the physical nature and simplifying the complexity of the production process,we propose a rapid diagnostic method for evaluating radiation schemes based on the concepts“single energy interval value(SEIV)”and“energy spectrum total value(ESTV)”.The rapid diagnostic method not only avoids tedious burnup calculations,but also provides a direction for optimization.The optimal irradiation schemes for producing ^(252)Cf,^(244)Cm,^(242)Cm,and ^(238)Pu are determined based on a rapid diagnostic method.Optimal irradiation schemes can significantly improve production efficiency.Compared with the initial scheme,the optimal scheme improved the production efficiency of ^(238)Pu by 7.41 times;^(242)Cm,11.98 times;^(244)Cm,65.20 times;and ^(252)Cf,15.08 times.Thus,a refined analysis of transplutonium isotope production is conducted and provides a theoretical basis for improving production efficiency. 展开更多
关键词 Transplutonium isotope Rapid diagnostic method Production optimization Single energy interval value Energy spectrum total value
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Measurement of the Thermic Effect of Food in a Chinese Mixed Diet in Young People
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作者 TIAN Ying CAO Hong Peng +5 位作者 HUAN Yu Ping GONG Jia Wei YUAN Kai Hua CHEN Wen Zhuo HU Jing SHI Yu Fei 《Biomedical and Environmental Sciences》 SCIE CAS CSCD 2023年第7期585-594,共10页
Objective To determine the thermic effect of food(TEF)in a Chinese mixed diet in young people.Methods During the study,the participants were weighed and examined for body composition every morning.The total energy exp... Objective To determine the thermic effect of food(TEF)in a Chinese mixed diet in young people.Methods During the study,the participants were weighed and examined for body composition every morning.The total energy expenditure(TEE)of the participants was measured by the doubly labeled water method for 7 days,and during this period,basal energy expenditure was measured by indirect calorimetry and physical activity energy expenditure was measured by an accelerometer.The value obtained by subtracting basal energy expenditure and physical activity energy expenditure from TEE was used to calculate TEF.Results Twenty healthy young students(18–30 years;10 male)participated in the study.The energy intake of the participants was not significantly different from the Chinese Dietary Reference Intake of energy(P>0.05).The percentage of energy from protein,fat and carbohydrate were all in the normal range.The intakes of fruits,milk and dietary fiber of the participants were significantly lower than those in the Chinese Dietary Guidelines(P<0.05).There was no significant difference in the body weight of the participants during the experiment(P>0.05).When adjusted for body weight,there was no significant difference in either TEE or basal energy expenditure between the male and female participants(P>0.05).In addition,there was no significant difference in physical activity energy expenditure and TEF between the male and female participants(P>0.05).The percentage of TEF in TEE was 8.73%.Conclusion The percentage of TEF in TEE in a Chinese mixed diet in young people was significantly lower than 10%(P<0.001).A value of 10%is usually considered to be the TEF in mixed diets as a percentage of TEE. 展开更多
关键词 Thermic effect of food Chinese mixed diet total energy expenditure Basal energy expenditure Physical activity energy expenditure Doubly labeled water
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Life Cycle Assessment Introduced by Using Nanorefrigerant of Organic Rankine Cycle System for Waste Heat Recovery
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作者 Yuchen Yang Lin Ma +2 位作者 Jie Yu Zewen Zhao Pengfei You 《Journal of Renewable Materials》 SCIE EI 2023年第3期1153-1179,共27页
The use of nanorefrigerants in Organic Rankine Cycle(ORC)units is believed to affect the cycle environment performance,but backed with very few relevant studies.For this purpose,a life cycle assessment(LCA)has been pe... The use of nanorefrigerants in Organic Rankine Cycle(ORC)units is believed to affect the cycle environment performance,but backed with very few relevant studies.For this purpose,a life cycle assessment(LCA)has been performed for the ORC system using nanorefrigerant,the material and energy input,characteristic indicators and comprehensive index of environmental impact,total energy consumption and energy payback time(BPBT)of the whole life cycle of ORC system using Al_(2)O_(3)/R141b nanorefrigerant were calculated.Total environmental comprehensive indexes reveal that ECER-135 index decrease by 1.5%after adding 0.2%Al_(2)O_(3)nanoparticles to R141b.Based on the contribution analysis and sensitivity analysis,it can be found out ORC system manufacturing is of the most critical stage,where,the ECER-135 index of ORC component production is the greatest,followed by the preparation process of R141b,transportation phase,and that of Al_(2)O_(3)nanoparticles preparation is small.The retirement phase which has good environmental benefits affects the result significantly by recycling important materials.Meanwhile,the main cause and relevant suggestion for improvement were traced respectively.Finally,the environmental impacts of various power generations were compared,and results show that the power route is of obvious advantage.Among the renewable energy,ORC system using Al_(2)O_(3)/R141b nanorefrigerant with minimal environmental impact is only 0.67%of coal-fired power generation.The environmental impact of current work is about 14.34%of other nations’PV results. 展开更多
关键词 Life cycle assessment Organic Rankine Cycle NANOREFRIGERANT total energy consumption energy payback time
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Thermodynamic analysis and combined cycle research on recoverable pressure energy in natural gas pipeline 被引量:2
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作者 郑斌 刘俊德 《Journal of Beijing Institute of Technology》 EI CAS 2011年第1期65-70,共6页
Current research and ways of capturing mechanical energy are discussed in this paper. By the aid of the comprehensive thermodynamic analysis and Aspen simulation tool, the amount of a vailable work that can be produc... Current research and ways of capturing mechanical energy are discussed in this paper. By the aid of the comprehensive thermodynamic analysis and Aspen simulation tool, the amount of a vailable work that can be produced from capturing the pressure energy has been calculated. Based on the comprehensive thermodynamic analysis, two systems have been proposed to capture pressure energy of natural gas to generate electricity. In this study, the expression of exergy is given which can be used in evaluating purposes. A problem with this multidisciplinary study is the complicated boundary condition. In conclusion, a technical prospect on recoverable natural gas pressure energy has been presented based on total energy system theory. 展开更多
关键词 natural gas pressure energy thermodynamic analysis exergy analysis power genera-tion combined cycle total energy system
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Comparison of heart rate monitoring with indirect calorimetry for energy expenditure evaluation 被引量:1
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作者 Zhusheng Yu Eszter Volgyi +5 位作者 Ru Wang Andrea Ember Petri Wiklund Markku Alen Frances ATylavsky Sulin Cheng 《Journal of Sport and Health Science》 SCIE 2012年第3期178-183,195,共7页
Purpose:The purpose of this study was to compare established methods with newly-developed methods for estimating the total energy expenditure(TEE). Methods:The study subjects comprised 46 individuals,including 16 midd... Purpose:The purpose of this study was to compare established methods with newly-developed methods for estimating the total energy expenditure(TEE). Methods:The study subjects comprised 46 individuals,including 16 middle-aged men(mean age 51.4 years),14 middle-aged women(mean age 49.9 years) and 16 young women(mean age 19.1 years).The TEE was estimated from 24-h heart rate(HR) data using newly-developed software (MoveSense HRAnalyzer 201 la,RC1.Suunto Oy,Vantaa,Finland),and was compared against the TEE determined using doubly labeled water (DLW).Agreement between the two methods was analyzed using Bland and Altman plots. Results:The HR method yielded similar TEE values as the DLW method at the group level,with an average of 8.6 kcal/day in the difference in the mean,but with large individual variations.Forty-four(96%) out of 46 subjects fell within±2SD of the mean difference in TEE comparisons, and there was no tendency towards under- or over-estimation. Conclusion:Our results indicate that the current software using HR analysis for the estimation of daily TEE needs further development for use with free-living individuals. 展开更多
关键词 Doubly labeled water Heart rate monitoring Males and females total energy expenditure
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Study on Buildings CCHP System Based on SOFC 被引量:1
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作者 Bin Zhang Yongzhen Wang +1 位作者 Jiaqing Zheng Dan Liu 《Fluid Dynamics & Materials Processing》 EI 2020年第3期665-674,共10页
The relationship among the working temperature,pressure and current density of a Solid oxide fuel cell(SOFC)and its output power and efficiency are analyzed in the framework of a theoretical model able to provide,amon... The relationship among the working temperature,pressure and current density of a Solid oxide fuel cell(SOFC)and its output power and efficiency are analyzed in the framework of a theoretical model able to provide,among other things,the volt ampere characteristic curve.In particular,following the principle of temperature matching and cascade utilization,we consider a gas turbine(GT)and a LiBr absorption chiller to recycle the high-grade exhaust heat produced by the considered SOFC.This distributed total energy system is set up with the intent to meet typical needs of buildings for cooling,heating and power(CCHP).The total power generated by the considered SOFC and gas turbine is about 222 kW and the total power generation efficiency by low heat value of fuel(LHV)is 63.7%.In the CCHP system,the high temperature exhaust of GT is further used to drive LiBr absorption unit,which can produce about 34.8 kW cooling capacity or 84.5 kW of heat(the total energy utilization 78.03%). 展开更多
关键词 SOFC gas turbine absorption chiller CCHP total energy system
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Spatial Decay Estimates for the Solutions to Stokes Equations in Four Kinds of Semi-Infinite Cylinders 被引量:1
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作者 LI Yuan-fei CHEN Xue-jiao +1 位作者 ZHNAG Wen-bin LI Dan-dan 《Chinese Quarterly Journal of Mathematics》 2022年第1期61-73,共13页
This paper investigates the spatial behavior of the solutions of the Stokes equations in a semi-infinite cylinder.We consider four kinds of semi-infinite cylinders with boundary conditions of Dirichlet type.For each t... This paper investigates the spatial behavior of the solutions of the Stokes equations in a semi-infinite cylinder.We consider four kinds of semi-infinite cylinders with boundary conditions of Dirichlet type.For each type of cylinder we obtain the spatial decay estimates for the solutions.To make the attenuation meaningful,we derive the explicit bound for the total energy in terms of the initial boundary data. 展开更多
关键词 Spatial decay estimates Stokes equations total energy
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Atomic Design of Polarity of GaN Films Grown on SIC(0001)
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作者 DAIXian-Qi WUHua-Sheng +2 位作者 XUShi-Hong XIEMao-Hai S.Y.Tong 《Communications in Theoretical Physics》 SCIE CAS CSCD 2004年第4期609-613,共5页
Ab initio total energy calculations are used to determine the interface structure of GaN films grown on 6H-SiC(0001)with different substrate reconstructions.The results indicate that GaN films grown on bare SiC(0001)a... Ab initio total energy calculations are used to determine the interface structure of GaN films grown on 6H-SiC(0001)with different substrate reconstructions.The results indicate that GaN films grown on bare SiC(0001)are of the Ga-polarity,while GaN films grown on SiC(0001)with Si adlayer are of the N-polarity if there is no N-Si interchange at the interface.With the interchange,the GaN films are of the Ga-polarity. 展开更多
关键词 polarity total energy calculation ADLAYER INTERFACE
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Some Properties of Si,Ge,and α-Sn Using Pseudopotential Theory
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作者 P.S.Vyas B.Y.Thakore +1 位作者 P.N.Gajjar A.R.Jani 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第9期573-577,共5页
The pseudopotential theory beyond second order with our well established single parametric model potential is employed to compute total crystal energy, static bulk modulus, energy band gap at the point X on the Jones-... The pseudopotential theory beyond second order with our well established single parametric model potential is employed to compute total crystal energy, static bulk modulus, energy band gap at the point X on the Jones-zone face and pressure-volume relation (equation of state under pressure) of Si, Ge and α-Sn using Nagy's static local field correction function. The results are compared with those obtained using few other local field correction functions. The present results of total energy are in good agreement with the experimental data. Bulk modulus calculated by Nagy's screening function is perfectly matching with the experimental results for Ge and α-Sn. Some deviation is found in the value of energy band gap. 展开更多
关键词 PSEUDOPOTENTIAL total energy SEMICONDUCTOR bulk modulus
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