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Numerical Methods for Boundary Value Problems in Variable Coefficient Ordinary Differential Equations
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作者 ZHAO Ting-ting CAI Wei-yun 《Chinese Quarterly Journal of Mathematics》 2025年第3期295-303,共9页
In order to solve the problem of the variable coefficient ordinary differen-tial equation on the bounded domain,the Lagrange interpolation method is used to approximate the exact solution of the equation,and the error... In order to solve the problem of the variable coefficient ordinary differen-tial equation on the bounded domain,the Lagrange interpolation method is used to approximate the exact solution of the equation,and the error between the numerical solution and the exact solution is obtained,and then compared with the error formed by the difference method,it is concluded that the Lagrange interpolation method is more effective in solving the variable coefficient ordinary differential equation. 展开更多
关键词 Variable coefficient ordinary differential equations Lagrange interpolation Difference methods
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The Tamed Euler Method for Random Periodic Solution of Semilinear SDEs with One-sided Lipschitz Coefficient
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作者 GUO Yujia NIU Yuanling 《数学理论与应用》 2025年第2期22-39,共18页
This paper aims to investigate the tamed Euler method for the random periodic solution of semilinear SDEs with one-sided Lipschitz coefficient.We introduce a novel approach to analyze mean-square error bounds of the n... This paper aims to investigate the tamed Euler method for the random periodic solution of semilinear SDEs with one-sided Lipschitz coefficient.We introduce a novel approach to analyze mean-square error bounds of the novel schemes,without relying on a priori high-order moment bound of the numerical approximation.The expected order-one mean square convergence is attained for the proposed scheme.Moreover,a numerical example is presented to verify our theoretical analysis. 展开更多
关键词 Tamed Euler method Random periodic solution One-sided Lipschitz coefficient Order-one mean square convergence
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Entropy Consistency-Based Adaptive Sampling Method for Determining the Scale Effect in the Joint Roughness Coefficient
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作者 Jibo Qin Jun Ye +1 位作者 Xiaoming Sun Shigui Du 《Journal of Earth Science》 2025年第2期644-653,共10页
The joint roughness coefficient(JRC) is one of the key parameters for evaluating the shear strength of rock joints.Because of the scale effect in the JRC,reliable JRC values are of great importance for most rock engin... The joint roughness coefficient(JRC) is one of the key parameters for evaluating the shear strength of rock joints.Because of the scale effect in the JRC,reliable JRC values are of great importance for most rock engineering projects.During the collection process of JRC samples,the redundancy or insufficiency of representative rock joint surface topography(RJST) information in serial length JRC samples is the essential reason that affects the reliability of the scale effect results.Therefore,this paper proposes an adaptive sampling method,in which we use the entropy consistency measure Q(a) to evaluate the consistency of the joint morphology information contained in adjacent JRC samples.Then the sampling interval is automatically adjusted according to the threshold Q(at) of the entropy consistency measure to ensure that the degree of change of RJST information between JRC samples is the same,and ultimately makes the representative RJST information in the collected JRC samples more balanced.The application results of actual cases show that the proposed method can obtain the scale effect in the JRC efficiently and reliably. 展开更多
关键词 sampling method joint roughness coefficient(JRC) scale effect entropy consistency measure rock joint engineering geology
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Establishment of Constraint Relation of Robot Dynamics Equation Based on Kinematic Influence Coefficients Method
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作者 徐亚茹 李克鸿 +3 位作者 商新娜 金晓明 刘荣 张建成 《Journal of Shanghai Jiaotong university(Science)》 EI 2024年第3期450-456,共7页
Due to the diversity of work requirements and environment,the number of degrees of freedom(DOFs)and the complexity of structure of industrial robots are constantly increasing.It is difficult to establish the accurate ... Due to the diversity of work requirements and environment,the number of degrees of freedom(DOFs)and the complexity of structure of industrial robots are constantly increasing.It is difficult to establish the accurate dynamical model of industrial robots,which greatly hinders the realization of a stable,fast and accurate trajectory tracking control.Therefore,the general expression of the constraint relation in the explicit dynamic equation of the multi-DOF industrial robot is derived on the basis of solving the Jacobian matrix and Hessian matrix by using the kinematic influence coefficients method.Moreover,an explicit dynamic equation with general constraint relation expression is established based on the Udwadia-Kalaba theory.The problem of increasing the time of establishing constraint relationship when the multi-DOF industrial robots complete complex task constraints is solved.With the SCARA robot as the research object,the simulation results show that the proposed method can provide a new idea for industrial robot system modeling with complex constraints. 展开更多
关键词 industrial robot constraint relationship kinematic influence coefficients method Jacobian matrix Hessian matrix
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Stability and accuracy of central difference method for real-time dynamic substructure testing considering mass participation coefficient
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作者 Zheng Lichang Xu Guoshan +3 位作者 Yang Ge Wang Zhen Yang Kaibo Zheng Zhenyun 《Earthquake Engineering and Engineering Vibration》 SCIE EI CSCD 2024年第3期625-636,共12页
For real-time dynamic substructure testing(RTDST),the influence of the inertia force of fluid specimens on the stability and accuracy of the integration algorithms has never been investigated.Therefore,this study prop... For real-time dynamic substructure testing(RTDST),the influence of the inertia force of fluid specimens on the stability and accuracy of the integration algorithms has never been investigated.Therefore,this study proposes to investigate the stability and accuracy of the central difference method(CDM)for RTDST considering the specimen mass participation coefficient.First,the theory of the CDM for RTDST is presented.Next,the stability and accuracy of the CDM for RTDST considering the specimen mass participation coefficient are investigated.Finally,numerical simulations and experimental tests are conducted for verifying the effectiveness of the method.The study indicates that the stability of the algorithm is affected by the mass participation coefficient of the specimen,and the stability limit first increases and then decreases as the mass participation coefficient increases.In most cases,the mass participation coefficient will increase the stability limit of the algorithm,but in specific circumstances,the algorithm may lose its stability.The stability and accuracy of the CDM considering the mass participation coefficient are verified by numerical simulations and experimental tests on a three-story frame structure with a tuned liquid damper. 展开更多
关键词 real-time dynamic substructure testing central difference method STABILITY mass participation coefficient tuned liquid damper
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Selection of characteristic spectral bands for the analysis by the NIR correlation coefficient method 被引量:4
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作者 刘婷 冯艳春 +1 位作者 宋丹青 胡昌勤 《Journal of Chinese Pharmaceutical Sciences》 CAS 2011年第1期83-91,共9页
We analyzed the infrared 0R)-near infrared (NIR) 2D correlation spectra of drugs perturbed by temperature. By identification of functional groups by IR spectrum and by the correlation analysis of IR-NIR spectrum, w... We analyzed the infrared 0R)-near infrared (NIR) 2D correlation spectra of drugs perturbed by temperature. By identification of functional groups by IR spectrum and by the correlation analysis of IR-NIR spectrum, we identified the characteristic spectral bands that were closely related to the structure of a drug substance of interest. These characteristic spectral bands were relatively less interfered by other ingredients for analysis by the NIR correlation coefficient method. With these characteristic spectral bands, the accuracy of screening illegally added Sildenafil citrate, Tadalafil and Metforrnin hydrochloride in Chinese patent drugs and healthcare products reached about 90%, which met the requirements of rapid screening. 展开更多
关键词 Two-dimensional correlation spectroscopy NIR Correlation coefficient method by characteristic spectral bands Chinese patent drug Illegal additive
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Optimization of Coarse Aggregate Content based on Efficacy Coefficient Method 被引量:11
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作者 汪振双 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2011年第2期330-335,共6页
The influence of coarse aggregate content on concrete properties was investigated.From the perspective of Frame Concrete Theory,six groups concrete were produced with the same proportion except for coarse aggregate co... The influence of coarse aggregate content on concrete properties was investigated.From the perspective of Frame Concrete Theory,six groups concrete were produced with the same proportion except for coarse aggregate content,with coarse aggregate content of 0%,40%,50%,60%,75%,and 80%,respectively.Slump,compressive and flexural tensile strengths,elastic modulus,and water penetration were tested to research the effect of coarse aggregate content on concrete.The experimental results reveal that slump reduces with increasing of coarse aggregate content,while compressive strength,elastic modulus and flexural tensile strength increase with the coarse aggregate content increasing,and water penetration reduces with coarse aggregate content increasing before 75% then increased.Workability,strength,durability and economical indexes system were established to optimize the coarse aggregate content in concrete based on efficacy coefficient method.The optimization results show that when coarse aggregate content is 60%,the system efficacy coefficient reaches to 0.89,and it expresses the better comprehensive performance. 展开更多
关键词 coarse aggregate content WORKABILITY STRENGTH DURABILITY efficacy coefficient method
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Determination of interfacial heat transfer coefficient at the frozen sand mold casting process of ZL101 alloy 被引量:1
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作者 Shijie Dong Zhongde Shan +2 位作者 Feng Lin Haoqin Yang Xiao Liang 《Journal of Materials Science & Technology》 CSCD 2024年第27期28-42,共15页
Compared to the resin sand mold casting process, frozen casting is more environmentally friendly, providing a better working environment and enhanced supercooling degree. The interfacial heat transfer coefficient (IHT... Compared to the resin sand mold casting process, frozen casting is more environmentally friendly, providing a better working environment and enhanced supercooling degree. The interfacial heat transfer coefficient (IHTC) between frozen sand mold and metal is an important parameter that significantly influences the final mechanical properties and microstructure of the castings. This paper solved the inverse heat conduction problem using the finite difference method (FDM). In addition, the conjugate gradient method (CGM) was adopted to calculate the temperature distribution and heat flux in the molten metal. At the same time, the particle swarm optimization algorithm (PSO) was used in temperature distribution determination in frozen sand mold. The interfacial heat transfer coefficient (IHTC) was estimated during the solidification of ZL101. The results showed a good agreement between calculated and experimental data, obtaining accurate casting interface temperature Tm, frozen sand mold interface temperature Ts, heat flux q, and IHTC. The analysis of the IHTC variation revealed a water content value within the range of 4 wt.% to 5 wt.% resulted in IHTC in two types of interpretation, called ‘fluctuation type’ and ‘turning type’. 展开更多
关键词 Frozen sand mold Interfacial heat transfer coefficient(IHTC) Finite difference method(FDM) Conjugate gradient method(CGM) Particle swarm optimization(PSO)
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Landslide Reliability Analysis Based on Transfer Coefficient Method: A Case Study from Three Gorges Reservoir 被引量:11
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作者 毕仁能 Dominik Ehret +3 位作者 项伟 Joachim Rohn Markus Schleier 江洎洧 《Journal of Earth Science》 SCIE CAS CSCD 2012年第2期187-198,共12页
To evaluate the reliability of a landslide in a reservoir, the universal transfer coefficient method, which is popularized by the Chinese standard, is adopted as performance function in this study for: (1) common d... To evaluate the reliability of a landslide in a reservoir, the universal transfer coefficient method, which is popularized by the Chinese standard, is adopted as performance function in this study for: (1) common deterministic method stability evaluation; (2) reliability evaluation based on a Monte Carlo method; (3) comparison of landslide reliability under different water levels and under different correlation coefficients between soil shear strength parameters (c, Φ), respectively with mean, standard deviation, reliability coefficient and failure probability. This article uses the Bazimen (八字门) landslide, which is located at the outlet of Xiangxi (香溪) River in the Three Gorges Reservoir, as an example to evaluate its stability and reliability under different water levels with two-dimensional deterministic and probabilistic methods. With the assumption that constant mean and normal distributed shear strength parameters (c, Φ), correlation coefficient c, Φ=-1 based reliability analysis, compared with c, Φ=0 and 1, indicates obviously more increase of reliability index and lower standard deviation as water levels rise. To the case of a certain water level, c, Φ=-1 does not have constantly positive or negative effects on landslide reliability compared with c, Φ=0 or 1, but is associated with water level. Whereas the safety factor Fs by deterministic method, which is almost the same value as corresponding mean of safety factor from probabilistic analysis, will increase slightly as water level increases. 展开更多
关键词 transfer coefficient method Monte Carlo method water level fluctuation landslide stability reliability Three Gorges Reservoir.
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A Numerical Method for Calculating Transmission Coefficients Across Arbitrary Potential Barriers with High Accuracy
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作者 丁武昌 徐学俊 +3 位作者 成步文 左玉华 余金中 王启明 《Journal of Semiconductors》 EI CAS CSCD 北大核心 2008年第2期201-205,共5页
We report a new method for calculating transmission coefficients across arbitrary potential barriers based on the Runge-Kutta method. A numerical solution of the Schrodinger equation is calculated using the Runge-Kutt... We report a new method for calculating transmission coefficients across arbitrary potential barriers based on the Runge-Kutta method. A numerical solution of the Schrodinger equation is calculated using the Runge-Kutta method,and a new model is established to analyze the numerical results to find the transmission coefficient. This technique is applied to various cases, such as parabolic potential barrier and double-barrier structures. Transmission probability with high precision is obtained and discussed. The tunnelling current density through a MOS structure is also explored and the result coincides with the Fowler-Nordheim model,which indicates the applicability of our method. 展开更多
关键词 transmission coefficient tunneling probability Runge-Kutta method
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A new approach for selecting best development face ventilation mode based on G1-coefficient of variation method 被引量:15
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作者 ZHOU Zhi-yong Mehmet KIZIL +1 位作者 CHEN Zhong-wei CHEN Jian-hong 《Journal of Central South University》 SCIE EI CAS CSCD 2018年第10期2462-2471,共10页
The current popular methods for decision making and project optimisation in mine ventilation contain a number of deficiencies as they are solely based on either subjective knowledge or objective information.This paper... The current popular methods for decision making and project optimisation in mine ventilation contain a number of deficiencies as they are solely based on either subjective knowledge or objective information.This paper presents a new approach to rank the alternatives by G1-coefficient of variation method.The focus of this approach is the use of the combination weighing,which is able to compensate for the deficiencies in the method of evaluation index single weighing.In the case study,an appropriate evaluation index system was established to determine the evaluation value of each ventilation mode.Then the proposed approach was used to select the best development face ventilation mode.The result shows that the proposed approach is able to rank the alternative development face ventilation mode reasonably,the combination weighing method had the advantages of both subjective and objective weighing methods in that it took into consideration of both the experience and wisdom of experts,and the new changes in objective conditions.This approach provides a more reasonable and reliable procedure to analyse and evaluate different ventilation modes. 展开更多
关键词 development face ventilation G1 method coefficient of variation method comprehensive evaluation OPTIMIZATION
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The extended auxiliary the KdV equation with equation method for variable coefficients 被引量:8
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作者 Shi Lan-Fang Chen Cai-Sheng Zhou Xian-Chun 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第10期166-170,共5页
This paper applies an extended auxiliary equation method to obtain exact solutions of the KdV equation with variable coefficients. As a result, solitary wave solutions, trigonometric function solutions, rational funct... This paper applies an extended auxiliary equation method to obtain exact solutions of the KdV equation with variable coefficients. As a result, solitary wave solutions, trigonometric function solutions, rational function solutions, Jacobi elliptic doubly periodic wave solutions, and nonsymmetrical kink solution are obtained. It is shown that the extended auxiliary equation method, with the help of a computer symbolic computation system, is reliable and effective in finding exact solutions of variable coefficient nonlinear evolution equations in mathematical physics. 展开更多
关键词 extended auxiliary equation method KdV equation with variable coefficients exactsolutions
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Regularization Method to the Parameter Identification of Interfacial Heat Transfer Coefficient and Properties during Casting Solidification 被引量:4
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作者 隋大山 崔振山 《Journal of Shanghai Jiaotong university(Science)》 EI 2007年第4期511-516,共6页
The accurate material physical properties, initial and boundary conditions are indispensable to the numerical simulation in the casting process, and they are related to the simulation accuracy directly. The inverse he... The accurate material physical properties, initial and boundary conditions are indispensable to the numerical simulation in the casting process, and they are related to the simulation accuracy directly. The inverse heat conduction method can be used to identify the mentioned above parameters based on the temperature measurement data. This paper presented a new inverse method according to Tikhonov regularization theory. A regularization functional was established and the regularization parameter was deduced, the Newton-Raphson iteration method was used to solve the equations. One detailed case was solved to identify the thermal conductivity and specific heat of sand mold and interfacial heat transfer coefficient (IHTC) at the meantime. This indicates that the regularization method is very efficient in decreasing the sensitivity to the temperature measurement data, overcoming the ill-posedness of the inverse heat conduction problem (IHCP) and improving the stability and accuracy of the results. As a general inverse method, it can be used to identify not only the material physical properties but also the initial and boundary conditions' parameters. 展开更多
关键词 CASTING INVERSE HEAT conduction problem parameter identification REGULARIZATION method INTERFACIAL HEAT transfer coefficient
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A Numerical Method on Inverse Determination of Heat Transfer Coefficient Based on Thermographic Temperature Measurement 被引量:7
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作者 范春利 孙丰瑞 杨立 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2008年第6期901-908,共8页
The heat transfer coefficient in a multidimensional heat conduction problem is obtained from the solution of the inverse heat conduction problem based on the thermographic temperature measurement. The modified one-dim... The heat transfer coefficient in a multidimensional heat conduction problem is obtained from the solution of the inverse heat conduction problem based on the thermographic temperature measurement. The modified one-dimensional correction method (MODCM), along with the finite volume method, is employed for both two- and three-dimensional inverse problems. A series of numerical experiments are conducted in order to verify the effectiveness of the method. In addition, the effect of the temperature measurement error, the ending criterion of the iteration, etc. on the result of the inverse problem is investigated. It is proved that the method is a simple, stable and accurate one that can solve successfully the inverse heat conduction problem. 展开更多
关键词 inverse heat conduction problem heat transfer coefficient finite volume method modified one-dimensional correction method measurement error
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Cross-Correlation between Global Temperature and Atmospheric CO2 with a Temperature-Leading Time Lag 被引量:1
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作者 Masaharu Nishioka 《Atmospheric and Climate Sciences》 2024年第4期484-494,共11页
The temperature change and rate of CO2 change are correlated with a time lag, as reported in a previous paper. The correlation was investigated by calculating a correlation coefficient r of these changes for selected ... The temperature change and rate of CO2 change are correlated with a time lag, as reported in a previous paper. The correlation was investigated by calculating a correlation coefficient r of these changes for selected ENSO events in this study. Annual periodical increases and decreases in the CO2 concentration were considered, with a regular pattern of minimum values in August and maximum values in May each year. An increased deviation in CO2 and temperature was found in response to the occurrence of El Niño, but the increase in CO2 lagged behind the change in temperature by 5 months. This pattern was not observed for La Niña events. An increase in global CO2 emissions and a subsequent increase in global temperature proposed by IPCC were not observed, but an increase in global temperature, an increase in soil respiration, and a subsequent increase in global CO2 emissions were noticed. This natural process can be clearly detected during periods of increasing temperature specifically during El Niño events. The results cast strong doubts that anthropogenic CO2 is the cause of global warming. 展开更多
关键词 Global Warming Thermally-Induced CO2 Soil Respiration cross-correlation coefficient Time Lag El Niño
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A Variable-Coefficient Manakov Model and Its Explicit Solutions through the Generalized Dressing Method 被引量:3
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作者 SU Ting DAI Hui-Hui GENG Xian-Guo 《Chinese Physics Letters》 SCIE CAS CSCD 2013年第6期1-4,共4页
For waves in inhomogeneous media,variable-coefficient evolution equations can arise.It is known that the Manakov model can derive two models for propagation in uniform optical fibers.If the fiber is nonuniform,one wou... For waves in inhomogeneous media,variable-coefficient evolution equations can arise.It is known that the Manakov model can derive two models for propagation in uniform optical fibers.If the fiber is nonuniform,one would expect that the coefficients in the model are not constants.We present a variable-coefficient Manakov model and derive its Lax pair using the generalized dressing method.As an application of the generalized dressing method,soliton solutions of the variable-coefficient Manakov model are obtained. 展开更多
关键词 method. coefficient SOLITON
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Measurement of boiling heat transfer coefficient in liquid nitrogen bath by inverse heat conduction method 被引量:8
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作者 Tao JIN Jian-ping HONG +2 位作者 Hao ZHENG Ke TANG Zhi-hua GAN 《Journal of Zhejiang University-Science A(Applied Physics & Engineering)》 SCIE EI CAS CSCD 2009年第5期691-696,共6页
Inverse heat conduction method (IHCM) is one of the most effective approaches to obtaining the boiling heat transfer coefficient from measured results. This paper focuses on its application in cryogenic boiling heat t... Inverse heat conduction method (IHCM) is one of the most effective approaches to obtaining the boiling heat transfer coefficient from measured results. This paper focuses on its application in cryogenic boiling heat transfer. Experiments were conducted on the heat transfer of a stainless steel block in a liquid nitrogen bath, with the assumption of a 1D conduction condition to realize fast acquisition of the temperature of the test points inside the block. With the inverse-heat conduction theory and the explicit finite difference model, a solving program was developed to calculate the heat flux and the boiling heat transfer coefficient of a stainless steel block in liquid nitrogen bath based on the temperature acquisition data. Considering the oscillating data and some unsmooth transition points in the inverse-heat-conduction calculation result of the heat-transfer coefficient, a two-step data-fitting procedure was proposed to obtain the expression for the boiling heat transfer coefficients. The coefficient was then verified for accuracy by a comparison between the simulation results using this expression and the verifying experimental results of a stainless steel block. The maximum error with a revised segment fitting is around 6%, which verifies the feasibility of using IHCM to measure the boiling heat transfer coefficient in liquid nitrogen bath. 展开更多
关键词 Inverse heat conduction method (IHCM) Liquid nitrogen bath Boiling heat transfer coefficient
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Analysis of Influencing Factors on Lift Coefficients of Autonomous Sailboat Double Sail Propulsion System Based on Vortex Panel Method 被引量:2
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作者 SUN Zhao-yang YU Jian-cheng +1 位作者 ZHANG Ai-qun JIN Qian-long 《China Ocean Engineering》 SCIE EI CSCD 2019年第6期746-752,共7页
Sail is the core part of autonomous sailboat and wing sail is a new type of sail. Wing sail generates not only propulsion but also lateral force and heeling moment. The latter two will affect the navigation status and... Sail is the core part of autonomous sailboat and wing sail is a new type of sail. Wing sail generates not only propulsion but also lateral force and heeling moment. The latter two will affect the navigation status and bring resistance. Double sail can effectively reduce the center of wind pressure and heeling moment. In order to study the effect of distance between two sails, airfoil and attack angle on the total lift coefficient of double sail propulsion system, pressure coefficient distribution and lift coefficient calculation model have been established based on vortex panel method. By using the basic finite solution, the fluid dynamic forces on the two-dimensional sails are computed.The results show that, the distance in the range of 0 to 1 time chord length, when using the same airfoil in the fore and aft sail, the total lift coefficient of the double sail increases with the increase of distance, finally reaches a stable value in the range of one to three times chord length. Lift coefficients of thicker airfoils are more sensitive to the change of distance. The thicker the airfoil, the longer distance is required of the total lift coefficient toward stable.When different airfoils are adopted in fore and aft sail, the total lift coefficient increases with the increase of the thickness of aft sail. The smaller the thickness difference is, the more sensitive to the distance change the lift coefficient is. The thinner the fore sail is, the lower the influence will be on the lift coefficient of aft sail. 展开更多
关键词 autonomous sailboat wing sail double sail vortex panel method lift coefficient
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Hydraulic model with roughness coefficient updating method based on Kalman filter for channel flood forecast 被引量:4
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作者 Hong-jun BAO Lin-na ZHAO 《Water Science and Engineering》 EI CAS 2011年第1期13-23,共11页
A real-time channel flood forecast model was developed to simulate channel flow in plain rivers based on the dynamic wave theory. Taking into consideration channel shape differences along the channel, a roughness upda... A real-time channel flood forecast model was developed to simulate channel flow in plain rivers based on the dynamic wave theory. Taking into consideration channel shape differences along the channel, a roughness updating technique was developed using the Kalman filter method to update Manning's roughness coefficient at each time step of the calculation processes. Channel shapes were simplified as rectangles, triangles, and parabolas, and the relationships between hydraulic radius and water depth were developed for plain rivers. Based on the relationship between the Froude number and the inertia terms of the momentum equation in the Saint-Venant equations, the relationship between Manning's roughness coefficient and water depth was obtained. Using the channel of the Huaihe River from Wangjiaba to Lutaizi stations as a case, to test the performance and rationality of the present flood routing model, the original hydraulic model was compared with the developed model. Results show that the stage hydrographs calculated by the developed flood routing model with the updated Manning's roughness coefficient have a good agreement with the observed stage hydrographs. This model performs better than the original hydraulic model. 展开更多
关键词 flood routing Manning's roughness coefficient updating method Kalman filter Froude number Saint-Venant equations hydraulic model
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DFT and Position of Cl Substitution (PCS) Methods Studies on n-Octanol/water Partition Coefficients (lgK_(ow)) and Aqueous Solubility (–lgS_w) of All PCDD Congeners 被引量:5
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作者 谢亚杰 赵惠明 +1 位作者 王遵尧 张雅荣 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第12期1409-1418,共10页
Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G* level by density functional theory (DFT) method. The structural parameters were obtained and significant correlation betwee... Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G* level by density functional theory (DFT) method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables (Na and Nβ), of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors (VIF) of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods. 展开更多
关键词 polychlorinated dibenzo-p-dioxins (PCDDs) n-octanol/water partition coefficients(lgKow) aqueous solubility (-lgSw) quantitative structure-property relationship (QSPR) DFT position of CI substitution (PCS) method
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