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Simplified Calculation Methods for All-Vertical-Piled Wharf in Offshore Deep Water 被引量:3
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作者 WANG Yuan-zhan HE Lin-lin 《China Ocean Engineering》 SCIE EI CSCD 2017年第2期182-191,共10页
All-vertical-piled wharf is a kind of high-piled wharf, but it is extremely different from the traditional ones in some aspects, such as the structural property, bearing characteristics, failure mechanism, and static ... All-vertical-piled wharf is a kind of high-piled wharf, but it is extremely different from the traditional ones in some aspects, such as the structural property, bearing characteristics, failure mechanism, and static or dynamic calculation methods. In this paper, the finite element method (FEM) and theoretical analysis method are combined to analyze the structural property, bearing behavior and failure mode of the all-vertical-piled wharf in offshore deep water, and to establish simplified calculation methods determining the horizontal static ultimate bearing capacity and the dynamic response for the all-vertical-piled wharf. Firstly, the bearing capability and failure mechanism for all-vertical-piled wharf are studied by use of FEM, and the failure criterion is put forward for all-vertical-piled wharf based on the 'plastic hinge'. According to the failure criterion and P-Y curve method, the simplified calculation method of the horizontal static ultimate bearing capacity for all-vertical-piled wharf is proposed, and it is verified that the simplified method is reasonable by comparison with the FEM. Secondly, the displacement dynamic magnification factor for the all-vertical-piled wharf under wave cyclic loads and ship impact loads is calculated by the FEM and the theory formula based on the single degree of freedom (SDOF) system. The results obtained by the two methods are in good agreement with each other, and the simplified calculation method of the displacement dynamic magnification factor for all-vertical-piled wharf under dynamic loads is proposed. Then the simplified calculation method determining the dynamic response for the all-vertical-piled wharf is proposed in combination with P-Y curve method. That is, the dynamic response of the structure can be obtained through the static calculation results of P-Y curve method multiplied by the displacement dynamic magnification factor. The feasibility of the simplified dynamic response method is verified by comparison with the FEM under different conditions. 展开更多
关键词 all-vertical-piled wharf failure criterion plastic hinge dynamic amplification coefficient simplified calculation methods
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Comparison of Calculation Methods for Potential Reference Crop Evapotranspiration ET_0 in North Xinjiang
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作者 Chunyan YIN Hu LIU +2 位作者 Ruiqiang ZHANG Jian WANG Yongfu WEI 《Agricultural Science & Technology》 CAS 2017年第5期920-923,共4页
Reference crop evapotranspiration (ET_0) is a critical part in water cycle and water balance of ecosystem, which is greatly important to effective utilization of agricultural water resources and for making reasonable ... Reference crop evapotranspiration (ET_0) is a critical part in water cycle and water balance of ecosystem, which is greatly important to effective utilization of agricultural water resources and for making reasonable irrigation system. In order to propose a suitable method for computing ET_0 in North Xinjiang, based on daily meteorological data from May 1 to September30, 2010 provided by Weather Station of Fuhai County, we used FAO56 Penman-Monteith as the standard formula to compute ET_0, compared the differences and relations between such the method and other 4 calculation formulas, and analyzed the cause of the deviation, finally evaluated the applicability of computational method in North Xinjiang. The results showed that the calculation results by FA056 PM Method was approximate to that by FAO Penman method and IA method, of which the relative error was 9.26% and 13.51% respectively, the ET_0 results calculated by PT method and HS method were generally greater than the results by FAO56 PM, and their deviation was very obvious. 展开更多
关键词 North Xinjiang Reference crop evapotranspiration calculation method FAO56 PM
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A Review of the Calculation Methods of Lifting Capacity in Wind Loads on Ocean Platforms
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作者 Yuchen Sheng 《Open Journal of Marine Science》 2021年第2期69-79,共11页
Wind load is a control load that affects the safety of structures in the design of ocean platforms. It has not only direct and powerful effects that may cause structure resonance but also has indirect effects causing ... Wind load is a control load that affects the safety of structures in the design of ocean platforms. It has not only direct and powerful effects that may cause structure resonance but also has indirect effects causing waves or currents in the ocean. By analyzing the domestic and international norms, this study <span style="letter-spacing:0.1pt;font-family:Verdana;font-size:12px;">pre</span><span style="font-family:Verdana;font-size:12px;">sents a review of calculation methods of wind load on ocean platforms, which </span><span style="letter-spacing:-0.15pt;font-family:Verdana;font-size:12px;">belongs to large-scale non-entity structure used in the open sea while sur</span><span style="font-family:Verdana;font-size:12px;">round</span><span style="letter-spacing:-0.1pt;font-family:Verdana;font-size:12px;">ing wind has no fixed direction. Current computations according to the</span><span style="font-family:Verdana;font-size:12px;"> norms are not accurate, which even not takes the force of the wind against the surf</span><span style="letter-spacing:-0.1pt;font-family:Verdana;font-size:12px;">ace perpendicular to the structure into consideration. Additionally, thi</span><span style="font-family:Verdana;font-size:12px;">s study also introduces and compares the lift model of platforms based on different </span><span style="letter-spacing:-0.1pt;font-family:Verdana;font-size:12px;">theories, such as vortex-excitation and vibration, engineering structure dy</span><span style="font-family:Verdana;font-size:12px;">namics, gas flow pressure theory, analyzing their applicability, advantages, and disadvantages. This paper analyzes the limitations and applicable conditions of the existing calculation method itself, such as the lift model is suitable for the existence of stable vortex wake;the calculation method of the structural dynamics of marine engineering must be combined with the wind tunnel test and consider the mistakes caused by the position relationship;the numerical simulation method is accurate but tedious. This study provides an insight into the calculation methods of lift in designing ocean platforms, including the </span><span style="letter-spacing:0.1pt;font-family:Verdana;font-size:12px;">finite element method for simulating fluid force and updating formulas in</span><span style="font-family:Verdana;font-size:12px;"> Chinese norms.</span> 展开更多
关键词 LIFT Wind Load calculation Method Lift Model Structural Dynamics Vortex-Excitation
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CALCULATION METHODS ON CRACK RESISTANCE CAPACITY OF CONNECTION COMPOSED OF CSSEUHSC COLUMNS AND SEC BEAMS
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作者 Changwang Yan 1,2 Ju Zhang 1 Jinqing Jia 2 ( 1 School of Mining and Technology, Inner Mongolia University of Technology, Hohhot 010051, China) ( 2 State Key Laboratory of Coastal and Offshore Engineering, Dalian University of Technology, Dalian 116024, China) 《Acta Mechanica Solida Sinica》 SCIE EI 2011年第S1期85-89,共5页
In order to investigate the calculation methods on crack resistance capacity of connection composed of cross shaped steel encased ultra high strength concrete (CSSEUHSC) columns and steel encased concrete (SEC) beams ... In order to investigate the calculation methods on crack resistance capacity of connection composed of cross shaped steel encased ultra high strength concrete (CSSEUHSC) columns and steel encased concrete (SEC) beams under cycle loads, six interior connection specimens were tested in the laboratory. A discussion on the crack resistance capacity was presented. Calculation methods of crack resistance capacity were deduced based on the experimental case and calculation results were in good agreement with the experimental results. The research results indicated that parameters of connection composed of CSSEUHSC columns and SEC beams with better crack resistance performance may be referred for engineering application. 展开更多
关键词 seismic damage calculation methods CSSEUHSC column cycle loads
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航空发动机旋转盘腔内部流动换热特性研究进展综述
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作者 Jia-yue Xia Wen-chao Sun +1 位作者 Xue-zhi Dong Chun-qing Tan 《风机技术》 2024年第1期88-96,共9页
The rotating disk cavity is an important part of the cooling-air system of the aero engine,and it has obviously significance to study the internal flow and heat transfer characteristics of the disc cavity,which will b... The rotating disk cavity is an important part of the cooling-air system of the aero engine,and it has obviously significance to study the internal flow and heat transfer characteristics of the disc cavity,which will be helpful to improve the efficiency of the aero engine.This paper summarizes the existing research results of domestic and overseas.The present work considers the test methods and calculation methods of the flow and heat transfer characteristics of the rotating disc cavity of the aircraft engine.It points out that,the main factors which affect the heat transfer characteristics are the disc chamber speed,the intake volume,the design of the disc cavity pre-rotation/despin structure,and the type of disc cavity system.The influence of these factors on the characteristics of flow heat transfer is summarized.Based on these factors,the disc cavity structure can be optimized and designed,which provides suggestions for reducing the weight of the turbine,improving the thrust-to-weight ratio of the aero engine,and improving the cooling efficiency. 展开更多
关键词 Rotating Disk Cavity Test Method calculation Method Flow Heat Transfer The Optimization Design
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Seismic Design Strategy of High Pier Bridge
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作者 Jianmin He 《Journal of World Architecture》 2024年第2期1-6,共6页
China’s infrastructure construction has been continuously improving in recent years,especially its highway construction,which spans from north to south and connects east to west.Some special areas are also interconne... China’s infrastructure construction has been continuously improving in recent years,especially its highway construction,which spans from north to south and connects east to west.Some special areas are also interconnected through bridges,but constructing highway bridges through complex terrains or across valleys and mountain gullies presents significant challenges,requiring an increase in the height of bridge piers.These bridge piers generally reach tens or even hundreds of meters in height.Furthermore,the construction of these high-pier bridges is becoming increasingly widespread.Not only do they pose greater construction challenges,but they also have higher requirements for seismic resistance.This article primarily analyzes the characteristics of high-pier bridges and proposes seismic design schemes,calculation methods,and design strategies to enhance the construction quality of high-pier bridges. 展开更多
关键词 High-end bridge CHARACTERISTIC Seismic design calculation method
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A MODEL FOR NUMERICAL CALCULATION OF UNSTEADYTEMPERATURE FIELD 被引量:3
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作者 S. X. Wang, D. S. Zheng and Y. L. Liu 1) Department of Material Engineering, Luoyang Institute of Technology, Luoyang 471039, China 2) Luoyang Copper (Group) Co., Ltd, Luoyang, China 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 2000年第2期629-632,共4页
The model established in this paper for calculating the unsteady temperature field, in which physical parameters varies with temperatures, is simplified as compared with the classical one by defining the heat conducti... The model established in this paper for calculating the unsteady temperature field, in which physical parameters varies with temperatures, is simplified as compared with the classical one by defining the heat conductivity as function of temperature and dealing with the latent heat of phase transformation and boundary conditions. The results show that the probability of absolute error less 2℃ between the calculated and measured values in temperature field calculation reaches above 80%. 展开更多
关键词 temperature field numerical model calculating method
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Maximum Overlap Symmetry Molecular Orbital Calculation under CNDO/2 Approximation 被引量:4
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作者 叶世勇 湛昌国 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 1994年第2期131-138,共8页
A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculat... A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculated results on the whole are close to those obtained by use of the ordinary CNDO/2 LCAO-MO calculation,illustrating that the presented procedure is reasonable.Due to its simplicity,the presented calculation procedure may be feasible even in very large molecular s ystems. 展开更多
关键词 maximum overlap symmetry molecular orbital molecular orbital calculation method CNDO/2 approximation semi-empirical molecular orbital method.
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Dynamic Characteristics and Simplified Numerical Methods of An All-Vertical-Piled Wharf in Offshore Deep Water 被引量:5
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作者 张华庆 孙熙平 +2 位作者 王元战 尹纪龙 王朝阳 《China Ocean Engineering》 SCIE EI CSCD 2015年第5期705-718,共14页
There has been a growing trend in the development of offshore deep-water ports in China. For such deep sea projects, all-vertical-piled wharves are suitable structures and generally located in open waters, greatly aff... There has been a growing trend in the development of offshore deep-water ports in China. For such deep sea projects, all-vertical-piled wharves are suitable structures and generally located in open waters, greatly affected by wave action. Currently, no systematic studies or simplified numerical methods are available for deriving the dynamic characteristics and dynamic responses of all-vertical-piled wharves under wave cyclic loads. In this article, we compare the dynamic characteristics of an all-vertical-piled wharf with those of a traditional inshore high-piled wharf through numerical analysis; our research reveals that the vibration period of an all-vertical-piled wharf under cyclic loading is longer than that of an inshore high-piled wharf and is much closer to the period of the loading wave. Therefore, dynamic calculation and analysis should be conducted when designing and calculating the characteristics of an all-vertical-piled wharf. We establish a dynamic finite element model to examine the dynamic response of an all-vertical-piled wharf under wave cyclic loads and compare the results with those under wave equivalent static load; the comparison indicates that dynamic amplification of the structure is evident when the wave dynamic load effect is taken into account. Furthermore, a simplified dynamic numerical method for calculating the dynamic response of an all-vertical-piled wharf is established based on the P-Y curve. Compared with finite element analysis, the simplified method is more convenient to use and applicable to large structural deformation while considering the soil non-linearity. We confirmed that the simplified method has acceptable accuracy and can be used in engineering applications. 展开更多
关键词 offshore deep water port all-vertical-piled wharf dynamic characteristics wave cyclic loads dynamic response simplified calculating methods
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New Method for 3D Transient Eddy Current Field Calculation and Its Application in Magneto-Acoustic Tomography 被引量:2
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作者 李元园 刘国强 +1 位作者 夏慧 胡丽丽 《Chinese Physics Letters》 SCIE CAS CSCD 2017年第11期75-79,共5页
A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination (METCE) are derived under the assumption of magnetic quasi static approximation, especia... A new method of 3D transient eddy current field calculation is proposed. The Maxwell equations with time component elimination (METCE) are derived under the assumption of magnetic quasi static approximation, especially for the sample of low conductivity. Based on METCE, we deduce a more efficient reconstruction algorithm of a 3D transient eddy current field. The computational burden is greatly reduced through the new algorithm, and the computational efficiency is improved. This new algorithm decompounds the space-time variables into two individual variables. The idea is to solve the spatial vector component firstly, and then multiply it by the corresponded time component. The iterative methods based on METCE are introduced to recover the distribution of conductivity in magneto-acoustic tomography. The reconstructed images of conductivity are consistent with the original distribution, which validate the new method. 展开更多
关键词 New Method for 3D Transient Eddy Current Field calculation and Its Application in Magneto-Acoustic Tomography
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A Calculation Method for Incidence and Reflection of Irregular Waves Along Seawalls
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作者 Zhu, LS Sui, SF 《China Ocean Engineering》 SCIE EI 1997年第3期305-314,共10页
Some researches have been made in this aspect. In the method by Walton Jr.(1992), incident waves are supposed to be the overlapping result of M component waves with different frequencies which may take different direc... Some researches have been made in this aspect. In the method by Walton Jr.(1992), incident waves are supposed to be the overlapping result of M component waves with different frequencies which may take different directions, the direction of incident waves should be available in advance, but in fact the direction of incident waves is not available. In our study, incident waves are supposed to be composed of M overlapping component waves with different frequencies, and different frequencies have different directions. Based on the irregular wave reflection theory, the calculation formulas of wave direction, complex amplitude of incident waves, and complex amplitude of reflected waves in surface which are composed of component waves are derived by means of discrete Fourier transform. Then, the frequency spectra of incident waves and reflected waves and the reflection coefficient of waves with corresponding frequencies are obtained. Verification of the method and the calculation results from in-situ measured data indicate that the method is reliable and highly accurate. 展开更多
关键词 irregular wave SEAWALL incidence and reflection calculation method
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CALCULATION ON TWO-PHASE FLOW TRANSIENTS AND THEIR EXPERIMENTAL RESEARCH
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作者 Zheng Ming College of Biology and Environment Engineering, Jiangsu University, Zhenjiang 212013, ChinaChen Chi Shanghai University 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2002年第4期328-333,共6页
From basic equations of gas-liquid, solid-liquid, solid-gas two-phase flow,the calculating method on flow transients of two-phase flow is developed by means of characteristicmethod. As one example, a gas-liquid flow t... From basic equations of gas-liquid, solid-liquid, solid-gas two-phase flow,the calculating method on flow transients of two-phase flow is developed by means of characteristicmethod. As one example, a gas-liquid flow transient is calculated and it agrees well with theexperimental result. It is shown that the method is satisfactory for engineering demand. 展开更多
关键词 two-phase flow calculation method flow transient
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SELECTING CLUSTER MODEL IN Sn - BASED SOLDER ALLOY DESIGN WITH DV - X_α CALCULATION METHOD
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作者 C. Q. Wang and W. F. Feng National ho. of Advanced welding Technolgy, HIT, Harbin 150001,China 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 2000年第1期84-88,共5页
Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have ... Applying calculation method in alloy design should be an important tendency due to its characters of inexpensive cost, high efficiency and prediction. DOS calculations of AuSn, AsSn and SbSn Sn- based alloys have been investigated by employing DV - Xa method, in which different cluster models were adopted to calculate electron structure.It is proved that some regulations must be taken into ac- count in order to carry out alloy design calculation successfully,which are described in this paper in detail. 展开更多
关键词 Cluster model Sn - based alloy design DV - X_a calculation method DOS
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Preliminary Study on the Calculation Method of “Carbon Footprint”
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作者 YU Man, PENG Wan-gui, GE Da-bing College of Bioscience and Biotechnology, Institute of Ecology, Hunan Agricultural University, Changsha 410128, China 《Meteorological and Environmental Research》 CAS 2011年第4期9-11,21,共4页
At present, greenhouse effect has become a severe challenge of international society. In order to cope with this challenge, countries all over the world reached an agreement to develop low-carbon economy and create lo... At present, greenhouse effect has become a severe challenge of international society. In order to cope with this challenge, countries all over the world reached an agreement to develop low-carbon economy and create low-carbon society. As a new concept, 'carbon footprint' emerged with the vigorous development of low-carbon economy, and its calculation method is related to the evaluation system of low carbon economy. In order to calculate 'carbon footprint', 'carbon subject' in the study was divided into energy consumption account, soil respiration account and biological resources account, and the calculation formula of 'carbon footprint' was defined, as well as CO2 emission from various accounts, namely the calculation method of 'carbon footprint' was discussed preliminarily from quantitative evaluation index. 展开更多
关键词 Low-carbon economy CO2 Carbon footprint calculation method China
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A calculation method of the sensible heat flux by sodar
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作者 Lu Naiping, Li Shiming, Chen Jingnan, Zheng Yueming Zhou Mingyu National Recsearch Center for Marine Environmcntul Forecasts, Beijing, China 《Acta Oceanologica Sinica》 SCIE CAS CSCD 1989年第2期191-198,共8页
During the second course of USA - PRC joint air sea interaction experiment in 1986, the temperature structure parameters CT2 were measured by sodar over the Western Pacific Ocean. Based on similarity theory, a method ... During the second course of USA - PRC joint air sea interaction experiment in 1986, the temperature structure parameters CT2 were measured by sodar over the Western Pacific Ocean. Based on similarity theory, a method is discussed to calculate the sensible heat flux over the ocean in unstable stratification. Becausehumidity is great over the ocean, so we have to consider the influence of water vapor structure parameter Ce2and the correlation coefficient betweene and T on the calculation of sensible heat flux using CT2 profiles measured by sodar. A new formula is suggested in terms of parameterization. The sensible heat flux calculated by sodar measurements is compared with that by bulk transfer method, and the results agree well. 展开更多
关键词 HEAT A calculation method of the sensible heat flux by sodar
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A NEW AB INITIO CALCULATION METHOD OF INNER-SPHERE REORGANIZATION ENERGY
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作者 Yu Xiang BU Xin Yu SONG Yu Hua ZHANG(Department of Chemistry. Qufu Normal University,Qufu,273165) 《Chinese Chemical Letters》 SCIE CAS CSCD 1995年第6期491-494,共4页
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
关键词 AB A NEW AB INITIO calculation METHOD OF INNER-SPHERE REORGANIZATION ENERGY
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Ascertainment Corrected Prevalence Rate (ACPR) of Leukopenia in Workers Exposed to Benzene in Small-Scale Industries Calculated With Capture-Recapture Methods
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作者 XIA ZHAO-LIN JIN XI-PENG +4 位作者 LU PEI-LIAN GU XUE-QI RONALD E.LAPORTE AND NAOKO TAJIMA(School of Public Health, Post Box 203, Shanghai Medical University,Shanghai 200032, China Department of Epidemiology, Graduate School of Public Health, University of Pit 《Biomedical and Environmental Sciences》 SCIE CAS CSCD 1995年第1期30-34,共5页
ACPRs of leukopenia in peripheral blood of workers exposed to benzene in small-scale industries are calculated using capture-recapture methods. The results from two figures with 6-month apart demonstrate that the ACPR... ACPRs of leukopenia in peripheral blood of workers exposed to benzene in small-scale industries are calculated using capture-recapture methods. The results from two figures with 6-month apart demonstrate that the ACPR in workers exposed to benzene is 36.81(29. 14-44.48)%, significantly higher than that of control 12.71(7.20-18.22)% (P<0.05),with a relative risk of 2.9. The prevalences of 4 cross-sectional investigations in exposure group calculated with routine method are 18.73%, 26.37%, 27.93%, and 36.76% respectively;in controls, 8.38%, 6.85%, 7.94%, and 15.00% respectively and all fall in the range of 95% CI of ACPR. It is suggested that the methods of calculating ACPR by capture-recapture methods is simple, feasible and efficient, with the results more precise than with traditional methods. 展开更多
关键词 ACPR of Leukopenia in Workers Exposed to Benzene in Small-Scale Industries Calculated With Capture-Recapture methods
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First-principles calculations of structural and electronic properties of Tl_xGa_(1-x)As alloys
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作者 G. Bilgec akyüz A. Y. Tunali +1 位作者 S. E. Gulebaglan N. B. Yurdasan 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第2期377-383,共7页
The zincblende ternary alloys Tl_xGa_(1-x) As(0 〈 x 〈 1) are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation.... The zincblende ternary alloys Tl_xGa_(1-x) As(0 〈 x 〈 1) are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys,16-atom supercells with the 2 × 2 × 2 dimensions are used and the dependency of the lattice parameter, bulk modulus,electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_(1-x) As alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys. 展开更多
关键词 methods of electronic structure calculations electron density of states and band structure of crys-talline solids electronic structure of disordered solid
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A Calculation Method of Profile Error Influenced by Tool Error for Two-Axis Coordinated CNC Machining of a Spatial Barrel-Cam
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作者 YIN Ming-Fu, LU Chuan-Yi, CHEN Jin-Kui Xi’an University of Technology, Xi’an 710048, P. R. China Shandong Institute of Technology, Zibo 255012, P. R. China 《International Journal of Plant Engineering and Management》 2001年第2期92-97,共6页
Taking the CNC machining for the spatial barrel-cam with rectilinear translating and a conical roller follower as an example, the calculation method and the law of the profile error influenced by the tool error is given.
关键词 spatial barrel-cam CNC machining profile error calculation method
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Elastic and Optoelectronic Properties of KCdF3:ab initio Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method
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作者 K. Ephraim Babu N. Murali +2 位作者 K. Vijaya Babu B. Kishore Babu V. Veeraiah 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第1期108-112,共5页
Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augment... Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per- ovskite KCdF3. Tile Kohn Sham equations are solved by applying the full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation effects are included through the local density approximation (LDA ), generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) exchange potential The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states (DOS) and charge density show that this compound has an indirect energy band gap (M-F) with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of O-40eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices. 展开更多
关键词 GGA Cd Elastic and Optoelectronic Properties of KCdF3:ab initio calculations through LDA/GGA/TB-mBJ within FP-LAPW Method LDA FP
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