Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI...Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.展开更多
The rise of big data has led to new demands for machine learning （ML） systems to learn complex mod- els, with millions to billions of parameters, that promise adequate capacity to digest massive datasets and offer p...The rise of big data has led to new demands for machine learning （ML） systems to learn complex mod- els, with millions to billions of parameters, that promise adequate capacity to digest massive datasets and offer powerful predictive analytics （such as high-dimensional latent features, intermediate repre- sentations, and decision functions） thereupon. In order to run ML algorithms at such scales, on a distrib- uted cluster with tens to thousands of machines, it is often the case that significant engineering efforts are required-and one might fairly ask whether such engineering truly falls within the domain of ML research. Taking the view that ＂big＂ ML systems can benefit greatly from ML-rooted statistical and algo- rithmic insights-and that ML researchers should therefore not shy away from such systems design-we discuss a series of principles and strategies distilled from our recent efforts on industrial-scale ML solu- tions. These principles and strategies span a continuum from application, to engineering, and to theo- retical research and development of big ML systems and architectures, with the goal of understanding how to make them efficient, generally applicable, and supported with convergence and scaling guaran- tees. They concern four key questions that traditionally receive little attention in ML research： How can an ML program be distributed over a cluster？ How can ML computation be bridged with inter-machine communication？ How can such communication be performed？ What should be communicated between machines？ By exposing underlying statistical and algorithmic characteristics unique to ML programs but not typically seen in traditional computer programs, and by dissecting successful cases to reveal how we have harnessed these principles to design and develop both high-performance distributed ML software as well as general-purpose ML frameworks, we present opportunities for ML researchers and practitioners to further shape and enlarge the area that lies between ML and systems..展开更多
In order to improve the generalization ability of binary decision trees, a new learning algorithm, the MMDT algorithm, is presented. Based on statistical learning theory the generalization performance of binary decisi...In order to improve the generalization ability of binary decision trees, a new learning algorithm, the MMDT algorithm, is presented. Based on statistical learning theory the generalization performance of binary decision trees is analyzed, and the assessment rule is proposed. Under the direction of the assessment rule, the MMDT algorithm is implemented. The algorithm maps training examples from an original space to a high dimension feature space, and constructs a decision tree in it. In the feature space, a new decision node splitting criterion, the max-min rule, is used, and the margin of each decision node is maximized using a support vector machine, to improve the generalization performance. Experimental results show that the new learning algorithm is much superior to others such as C4. 5 and OCI.展开更多
Through the coherent accumulation of target echoes, inverse synthetic aperture radar （ISAR） imaging achieves high azimuth resolution. However, because of the instability of the radar system, the echoes of the 1SAR w...Through the coherent accumulation of target echoes, inverse synthetic aperture radar （ISAR） imaging achieves high azimuth resolution. However, because of the instability of the radar system, the echoes of the 1SAR will be randomly lost. The conventional FFT processing methods can cause image blur and high sidelobes or other issues. A novel algorithm for ISAR missing-data imaging based on the Iterative Adaptive Approach （IAA） is proposed. The algorithm enjoys global convergence properties and does not need to set the parameters in advance. The missing-data ISAR imaging results for simulated and measured data illustrate the effectiveness of the algorithm.展开更多
The Zakharov-Kuznetsov equation is proved to be nonintegrable by standard Painleve approach and three new types of soliton solutions are obtained by means of the nonstandard truncation of the extended Painleve analysi...The Zakharov-Kuznetsov equation is proved to be nonintegrable by standard Painleve approach and three new types of soliton solutions are obtained by means of the nonstandard truncation of the extended Painleve analysis approach.展开更多
It is a key problem to accurately calculate beam spots＇ center of measuring the warp by using a collimated laser. A new method, named double geometrical center method （DGCM）, is put forward for the first time. In t...It is a key problem to accurately calculate beam spots＇ center of measuring the warp by using a collimated laser. A new method, named double geometrical center method （DGCM）, is put forward for the first time. In this method, a plane wave perpendicularly irradiates an aperture stop, and a charge couple device （CCD） is employed to receive the diffraction-beam spots, then the geometrical centers of the fast and the second diffraction-beam spots are calculated respectively, and their mean value is regarded as the center of datum beam. In face of such adverse instances as laser intension distributing defectively, part of the image being saturated, this method can still work well. What＇s more, this method can detect whether an unacceptable error exits in the courses of image receiving, processing and calculating. The experimental results indicate the precision of this method is high.展开更多
Equilibrium Zn isotope fractionation was inves- tigated using first-principles quantum chemistry methods at the B3LYP/6-311G level. The volume variable cluster model method was used to calculate isotope fractionation ...Equilibrium Zn isotope fractionation was inves- tigated using first-principles quantum chemistry methods at the B3LYP/6-311G level. The volume variable cluster model method was used to calculate isotope fractionation factors of sphalerite, smithsonite, calcite, anorthite, for- sterite, and enstatite. The water-droplet method was used to calculate Zn isotope fractionation factors of Zn^2＋-bearing aqueous species; their reduced partition function ratio factors decreased in the order [Zn（H2O）6]^2＋ 〉 [ZnCl（H2O）5]^ ＋ 〉 [ZnCl2（H2O）4] 〉 [ZnCl3（H20）2]^-〉 ZnCl4]^2-. Gas- eous ZnCl2 was also calculated for vaporization processes. Kinetic isotope fractionation of diffusional processes in a vacuum was directly calculated using formulas provided by Richter and co-workers. Our calculations show that in addition to the kinetic isotope effect of diffusional processes, equilibrium isotope fractionation also contributed nontriv- ially to observed Zn isotope fractionation of vaporization processes. The calculated net Zn isotope fractionation of vaporization processes was 7-7.5‰, with ZnCl2 as the gas- eous species. This matches experimental observations of the range of Zn isotope distribution of lunar samples. Therefore, vaporization processes may be the cause of the large distri- bution of Zn isotope signals found on the Moon. However, we cannot further distinguish the origin of such vaporization processes; it might be due either to igneous rock melting inmeteorite bombardments or to a giant impact event. Fur- thermore, isotope fractionation between Zn-bearing aqueous species and minerals that we have provided helps explain Zn isotope data in the fields of ore deposits and petrology.展开更多
The recent works on the development of computational mass transfer （CMT） method and its applications in chemical process simulation are reviewed. Some development strategies and challenges in future research are als...The recent works on the development of computational mass transfer （CMT） method and its applications in chemical process simulation are reviewed. Some development strategies and challenges in future research are also discussed.展开更多
We propose a new integrated method which covers addition of any two signed digit numbers in all-optical domain. To implement this scheme we have exploited some photo-refractive characters of optical non-linear materia...We propose a new integrated method which covers addition of any two signed digit numbers in all-optical domain. To implement this scheme we have exploited some photo-refractive characters of optical non-linear materials,which may experience 0.1-0.2dB attenuation loss as silica is used as non-linear medium. Moreover,the attenuation loss may be reduced to 0.001 dB/m if we consider the use of slow light at 1.56μm.展开更多
In order to solve the non-linear and high-dimensional optimization problems more effectively, an improved self-adaptive membrane computing(ISMC) optimization algorithm was proposed. The proposed ISMC algorithm applied...In order to solve the non-linear and high-dimensional optimization problems more effectively, an improved self-adaptive membrane computing(ISMC) optimization algorithm was proposed. The proposed ISMC algorithm applied improved self-adaptive crossover and mutation formulae that can provide appropriate crossover operator and mutation operator based on different functions of the objects and the number of iterations. The performance of ISMC was tested by the benchmark functions. The simulation results for residue hydrogenating kinetics model parameter estimation show that the proposed method is superior to the traditional intelligent algorithms in terms of convergence accuracy and stability in solving the complex parameter optimization problems.展开更多
An iterative method is introduced successfully to solve the inverse kinematics of a 6-DOF manipulator of a tunnel drilling rig based on dual quaternion, which is difficult to get the solution by Denavit-Hartenberg(D-H...An iterative method is introduced successfully to solve the inverse kinematics of a 6-DOF manipulator of a tunnel drilling rig based on dual quaternion, which is difficult to get the solution by Denavit-Hartenberg(D-H) based methods. By the intuitive expression of dual quaternion to the orientation of rigid body, the coordinate frames assigned to each joint are established all in the same orientation, which does not need to use the D-H procedure. The compact and simple form of kinematic equations, consisting of position equations and orientation equations, is also the consequence of dual quaternion calculations. The iterative process is basically of two steps which are related to solving the position equations and orientation equations correspondingly. First, assume an initial value of the iterative variable; then, the position equations can be solved because of the reduced number of unknown variables in the position equations and the orientation equations can be solved by applying the solution from the position equations, which obtains an updated value for the iterative variable; finally, repeat the procedure by using the updated iterative variable to the position equations till the prescribed accuracy is obtained. The method proposed has a clear geometric meaning, and the algorithm is simple and direct. Simulation for 100 poses of the end frame shows that the average running time of inverse kinematics calculation for each demanded pose of end-effector is 7.2 ms on an ordinary laptop, which is good enough for practical use. The iteration counts 2-4 cycles generally, which is a quick convergence. The method proposed here has been successfully used in the project of automating a hydraulic rig.展开更多
Local binary pattern(LBP)is an important method for texture feature extraction of facial expression.However,it also has the shortcomings of high dimension,slow feature extraction and noeffective local or global featur...Local binary pattern(LBP)is an important method for texture feature extraction of facial expression.However,it also has the shortcomings of high dimension,slow feature extraction and noeffective local or global features extracted.To solve these problems,a facial expression feature extraction method is proposed based on improved LBP.Firstly,LBP is converted into double local binary pattern(DLBP).Then by combining Taylor expansion(TE)with DLBP,DLBP-TE algorithm is obtained.Finally,the DLBP-TE algorithm combined with extreme learning machine(ELM)is applied in seven kinds of ficial expression images and the corresponding experiments are carried out in Japanese adult female facial expression(JAFFE)database.The results show that the proposed method can significantly improve facial expression recognition rate.展开更多
The bulk electronic structure of kaolinite (001) plane was studied with quantum mechanical calculations. The CASTEP parameterization of ultrasoft pseudopotentials without core corrections was used to optimize the stru...The bulk electronic structure of kaolinite (001) plane was studied with quantum mechanical calculations. The CASTEP parameterization of ultrasoft pseudopotentials without core corrections was used to optimize the structure of kaolinite bulk and slab models. The results show that Fermi energy of kaolinite (001) plane is 3.05 eV, and the band gap is 4.52 eV. The partial density of states (PDOS) of kaolinite (001) plane indicates that Al-O and Si-O bonds on the mineral surface are highly polar. The oxygen atoms of hydroxyl groups in surface layer are capable of forming hydrogen bond with the head group of cationic collectors. The properties of dodecylamine (DDA) cation were also calculated by density function theory (DFT) method at B3LYP/6-31G (d) level for illuminating the flotation processes of kaolinite. Besides the electrostatic attraction, the mechanism between kaolinite and DDA is found to be hydrogen bonds under acidic condition.展开更多
This paper presents a new method for robust and accurate optical flow estimation.The sig- nificance of this work is twofold.Firstly,the idea of bi-directional scheme is adopted to reduce the model error of optical flo...This paper presents a new method for robust and accurate optical flow estimation.The sig- nificance of this work is twofold.Firstly,the idea of bi-directional scheme is adopted to reduce the model error of optical flow equation,which allows the second order Taylor's expansion of optical flow equation for accurate solution without much extra computational burden;Secondly,this paper establishs a new optical flow equation based on LSCM (Local Structure Constancy Model) instead of BCM (Brightness Constancy Model),namely the optical flow equation does not act on scalar but on tensor-valued (ma- trix-valued) field,due to the two reason:(1) structure tensor-value contains local spatial structure information,which provides us more useable cues for computation than scalar;(2) local image structure is less sensitive to illumination variation than intensity,which weakens the disturbance of non-uniform illumination in real sequences.Qualitative and quantitative results for synthetic and real-world scenes show that the new method can produce an accurate and robust results.展开更多
Some empirical mixing models were used to describe the imperfect mixing in precipitation process. However, the models can not, in general, reflect the details of interactions between mixing and crystallization in a ve...Some empirical mixing models were used to describe the imperfect mixing in precipitation process. However, the models can not, in general, reflect the details of interactions between mixing and crystallization in a vessel. In this study, CFD (computational fluid dynamics) technique were developed by simulating the precipitation of barium sulphate in stirred tanks by integration of population balance equations with a CFD solver. Two typical impellers, Rushton and pitched blade turbines, were employed for agitation. The influence of feed concentration and position on crystal product properties was investigated by CFD simulation. The scale-up of these precipitators was systematically studied. Significant effect on the crystal properties was found for the scale-up under some conditions.展开更多
Non-equilibrium molecular dynamics simulations have been performed to investigate the effect of the cross-section shape on the thermal conductivity of argon nanowires. Some typical cross-section shapes, such as triang...Non-equilibrium molecular dynamics simulations have been performed to investigate the effect of the cross-section shape on the thermal conductivity of argon nanowires. Some typical cross-section shapes, such as triangle, square, pentagon, hexagon and circle, axe carefully explored. The simulation results show that with the same cross-sectional area of the regular polygons, tim thermal conductivities decrease with the reduction of the sides of the polygons, and the thermal conductivity of the circular nanowire is larger than those of the other polygonal ones. Phonon gas kinetic theory is used to analyse the phonon transport in nanowires, and the concept of equivalent diameter is proposed to illustrate the characteristic dimension of the none-circulax cross-section.展开更多
Spontaneous combustion(sponcom) is one of the issues of concern with the blasting gallery(BG) method of coal mining and has the potential to cause fires, and impact on production and safety, greenhouse gas(GHG) emissi...Spontaneous combustion(sponcom) is one of the issues of concern with the blasting gallery(BG) method of coal mining and has the potential to cause fires, and impact on production and safety, greenhouse gas(GHG) emissions and huge costs involved in controlling the aftermath situations. Some of the research attempts made to prevent and control coal mine fires and spontaneous combustion in thick seams worked with bord and pillar mining methods are presented in this paper. In the study, computational fluid dynamics(CFD) modelling techniques were used to simulate and assess the effects of various mining methods, layouts, designs, and different operational and ventilation parameters on the flow of goaf gases in BG panels. A wide range of parametric studies were conducted to develop proactive strategies to control and prevent ingress of oxygen into the goaf area preventing spontaneous combustion and mine fires.展开更多
基金supported by the Leshan Teachers College under Grant No.206113
文摘Relativistic configuration interaction calculations for the states of 1s^22s^2, 1s^22s3l （l = s,p,d） and 1s^22p31 （l=s,p,d） configurations of iron are carried out using relativistic configuration interaction （RCI） and multi-configuration Dirac-Fock （MCDF） method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.
文摘The rise of big data has led to new demands for machine learning （ML） systems to learn complex mod- els, with millions to billions of parameters, that promise adequate capacity to digest massive datasets and offer powerful predictive analytics （such as high-dimensional latent features, intermediate repre- sentations, and decision functions） thereupon. In order to run ML algorithms at such scales, on a distrib- uted cluster with tens to thousands of machines, it is often the case that significant engineering efforts are required-and one might fairly ask whether such engineering truly falls within the domain of ML research. Taking the view that ＂big＂ ML systems can benefit greatly from ML-rooted statistical and algo- rithmic insights-and that ML researchers should therefore not shy away from such systems design-we discuss a series of principles and strategies distilled from our recent efforts on industrial-scale ML solu- tions. These principles and strategies span a continuum from application, to engineering, and to theo- retical research and development of big ML systems and architectures, with the goal of understanding how to make them efficient, generally applicable, and supported with convergence and scaling guaran- tees. They concern four key questions that traditionally receive little attention in ML research： How can an ML program be distributed over a cluster？ How can ML computation be bridged with inter-machine communication？ How can such communication be performed？ What should be communicated between machines？ By exposing underlying statistical and algorithmic characteristics unique to ML programs but not typically seen in traditional computer programs, and by dissecting successful cases to reveal how we have harnessed these principles to design and develop both high-performance distributed ML software as well as general-purpose ML frameworks, we present opportunities for ML researchers and practitioners to further shape and enlarge the area that lies between ML and systems..
文摘In order to improve the generalization ability of binary decision trees, a new learning algorithm, the MMDT algorithm, is presented. Based on statistical learning theory the generalization performance of binary decision trees is analyzed, and the assessment rule is proposed. Under the direction of the assessment rule, the MMDT algorithm is implemented. The algorithm maps training examples from an original space to a high dimension feature space, and constructs a decision tree in it. In the feature space, a new decision node splitting criterion, the max-min rule, is used, and the margin of each decision node is maximized using a support vector machine, to improve the generalization performance. Experimental results show that the new learning algorithm is much superior to others such as C4. 5 and OCI.
基金Sponsored by the National Natural Science Foundation of China(Grant Nos.61471149 and 61622107)
文摘Through the coherent accumulation of target echoes, inverse synthetic aperture radar （ISAR） imaging achieves high azimuth resolution. However, because of the instability of the radar system, the echoes of the 1SAR will be randomly lost. The conventional FFT processing methods can cause image blur and high sidelobes or other issues. A novel algorithm for ISAR missing-data imaging based on the Iterative Adaptive Approach （IAA） is proposed. The algorithm enjoys global convergence properties and does not need to set the parameters in advance. The missing-data ISAR imaging results for simulated and measured data illustrate the effectiveness of the algorithm.
基金supported by the Foundation of Shanghai Education Committee for Shanghai Prospective Excellent Young Teachers under Grant No.355876
文摘The Zakharov-Kuznetsov equation is proved to be nonintegrable by standard Painleve approach and three new types of soliton solutions are obtained by means of the nonstandard truncation of the extended Painleve analysis approach.
基金the National Natural Science Foundation of China (No. 60337030)
文摘It is a key problem to accurately calculate beam spots＇ center of measuring the warp by using a collimated laser. A new method, named double geometrical center method （DGCM）, is put forward for the first time. In this method, a plane wave perpendicularly irradiates an aperture stop, and a charge couple device （CCD） is employed to receive the diffraction-beam spots, then the geometrical centers of the fast and the second diffraction-beam spots are calculated respectively, and their mean value is regarded as the center of datum beam. In face of such adverse instances as laser intension distributing defectively, part of the image being saturated, this method can still work well. What＇s more, this method can detect whether an unacceptable error exits in the courses of image receiving, processing and calculating. The experimental results indicate the precision of this method is high.
基金support from973 Program Fund(No.2014CB440904)Chinese National Science Fund Projects(Nos.41530210,41490635,41403051)
文摘Equilibrium Zn isotope fractionation was inves- tigated using first-principles quantum chemistry methods at the B3LYP/6-311G level. The volume variable cluster model method was used to calculate isotope fractionation factors of sphalerite, smithsonite, calcite, anorthite, for- sterite, and enstatite. The water-droplet method was used to calculate Zn isotope fractionation factors of Zn^2＋-bearing aqueous species; their reduced partition function ratio factors decreased in the order [Zn（H2O）6]^2＋ 〉 [ZnCl（H2O）5]^ ＋ 〉 [ZnCl2（H2O）4] 〉 [ZnCl3（H20）2]^-〉 ZnCl4]^2-. Gas- eous ZnCl2 was also calculated for vaporization processes. Kinetic isotope fractionation of diffusional processes in a vacuum was directly calculated using formulas provided by Richter and co-workers. Our calculations show that in addition to the kinetic isotope effect of diffusional processes, equilibrium isotope fractionation also contributed nontriv- ially to observed Zn isotope fractionation of vaporization processes. The calculated net Zn isotope fractionation of vaporization processes was 7-7.5‰, with ZnCl2 as the gas- eous species. This matches experimental observations of the range of Zn isotope distribution of lunar samples. Therefore, vaporization processes may be the cause of the large distri- bution of Zn isotope signals found on the Moon. However, we cannot further distinguish the origin of such vaporization processes; it might be due either to igneous rock melting inmeteorite bombardments or to a giant impact event. Fur- thermore, isotope fractionation between Zn-bearing aqueous species and minerals that we have provided helps explain Zn isotope data in the fields of ore deposits and petrology.
基金Supported by the National Science Foundation of China（20736005）.ACKNOWLEDGEMENTSThe authors acknowledge the assistance from thestaff in the State Key Laboratories of Chemical Engineering （Tianjin University）.
文摘The recent works on the development of computational mass transfer （CMT） method and its applications in chemical process simulation are reviewed. Some development strategies and challenges in future research are also discussed.
文摘We propose a new integrated method which covers addition of any two signed digit numbers in all-optical domain. To implement this scheme we have exploited some photo-refractive characters of optical non-linear materials,which may experience 0.1-0.2dB attenuation loss as silica is used as non-linear medium. Moreover,the attenuation loss may be reduced to 0.001 dB/m if we consider the use of slow light at 1.56μm.
基金Projects(61203020,61403190)supported by the National Natural Science Foundation of ChinaProject(BK20141461)supported by the Jiangsu Province Natural Science Foundation,China
文摘In order to solve the non-linear and high-dimensional optimization problems more effectively, an improved self-adaptive membrane computing(ISMC) optimization algorithm was proposed. The proposed ISMC algorithm applied improved self-adaptive crossover and mutation formulae that can provide appropriate crossover operator and mutation operator based on different functions of the objects and the number of iterations. The performance of ISMC was tested by the benchmark functions. The simulation results for residue hydrogenating kinetics model parameter estimation show that the proposed method is superior to the traditional intelligent algorithms in terms of convergence accuracy and stability in solving the complex parameter optimization problems.
基金Project(2013CB035504)supported by the National Basic Research Program of China
文摘An iterative method is introduced successfully to solve the inverse kinematics of a 6-DOF manipulator of a tunnel drilling rig based on dual quaternion, which is difficult to get the solution by Denavit-Hartenberg(D-H) based methods. By the intuitive expression of dual quaternion to the orientation of rigid body, the coordinate frames assigned to each joint are established all in the same orientation, which does not need to use the D-H procedure. The compact and simple form of kinematic equations, consisting of position equations and orientation equations, is also the consequence of dual quaternion calculations. The iterative process is basically of two steps which are related to solving the position equations and orientation equations correspondingly. First, assume an initial value of the iterative variable; then, the position equations can be solved because of the reduced number of unknown variables in the position equations and the orientation equations can be solved by applying the solution from the position equations, which obtains an updated value for the iterative variable; finally, repeat the procedure by using the updated iterative variable to the position equations till the prescribed accuracy is obtained. The method proposed has a clear geometric meaning, and the algorithm is simple and direct. Simulation for 100 poses of the end frame shows that the average running time of inverse kinematics calculation for each demanded pose of end-effector is 7.2 ms on an ordinary laptop, which is good enough for practical use. The iteration counts 2-4 cycles generally, which is a quick convergence. The method proposed here has been successfully used in the project of automating a hydraulic rig.
文摘Local binary pattern(LBP)is an important method for texture feature extraction of facial expression.However,it also has the shortcomings of high dimension,slow feature extraction and noeffective local or global features extracted.To solve these problems,a facial expression feature extraction method is proposed based on improved LBP.Firstly,LBP is converted into double local binary pattern(DLBP).Then by combining Taylor expansion(TE)with DLBP,DLBP-TE algorithm is obtained.Finally,the DLBP-TE algorithm combined with extreme learning machine(ELM)is applied in seven kinds of ficial expression images and the corresponding experiments are carried out in Japanese adult female facial expression(JAFFE)database.The results show that the proposed method can significantly improve facial expression recognition rate.
基金Project(2005CB623701) supported by the Major State Basic Research and Development Program of ChinaProject(50874118) supported by the National Nature Science Foundation of ChinaProject(2007B52) supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China
文摘The bulk electronic structure of kaolinite (001) plane was studied with quantum mechanical calculations. The CASTEP parameterization of ultrasoft pseudopotentials without core corrections was used to optimize the structure of kaolinite bulk and slab models. The results show that Fermi energy of kaolinite (001) plane is 3.05 eV, and the band gap is 4.52 eV. The partial density of states (PDOS) of kaolinite (001) plane indicates that Al-O and Si-O bonds on the mineral surface are highly polar. The oxygen atoms of hydroxyl groups in surface layer are capable of forming hydrogen bond with the head group of cationic collectors. The properties of dodecylamine (DDA) cation were also calculated by density function theory (DFT) method at B3LYP/6-31G (d) level for illuminating the flotation processes of kaolinite. Besides the electrostatic attraction, the mechanism between kaolinite and DDA is found to be hydrogen bonds under acidic condition.
基金Supported by the National Natural Science Foundation of China(No.60672153)the Shenzhen Science & Technology Project (No.200424).
文摘This paper presents a new method for robust and accurate optical flow estimation.The sig- nificance of this work is twofold.Firstly,the idea of bi-directional scheme is adopted to reduce the model error of optical flow equation,which allows the second order Taylor's expansion of optical flow equation for accurate solution without much extra computational burden;Secondly,this paper establishs a new optical flow equation based on LSCM (Local Structure Constancy Model) instead of BCM (Brightness Constancy Model),namely the optical flow equation does not act on scalar but on tensor-valued (ma- trix-valued) field,due to the two reason:(1) structure tensor-value contains local spatial structure information,which provides us more useable cues for computation than scalar;(2) local image structure is less sensitive to illumination variation than intensity,which weakens the disturbance of non-uniform illumination in real sequences.Qualitative and quantitative results for synthetic and real-world scenes show that the new method can produce an accurate and robust results.
基金Supported by the National Natural Science Foundation of China (No. 20276047).
文摘Some empirical mixing models were used to describe the imperfect mixing in precipitation process. However, the models can not, in general, reflect the details of interactions between mixing and crystallization in a vessel. In this study, CFD (computational fluid dynamics) technique were developed by simulating the precipitation of barium sulphate in stirred tanks by integration of population balance equations with a CFD solver. Two typical impellers, Rushton and pitched blade turbines, were employed for agitation. The influence of feed concentration and position on crystal product properties was investigated by CFD simulation. The scale-up of these precipitators was systematically studied. Significant effect on the crystal properties was found for the scale-up under some conditions.
文摘Non-equilibrium molecular dynamics simulations have been performed to investigate the effect of the cross-section shape on the thermal conductivity of argon nanowires. Some typical cross-section shapes, such as triangle, square, pentagon, hexagon and circle, axe carefully explored. The simulation results show that with the same cross-sectional area of the regular polygons, tim thermal conductivities decrease with the reduction of the sides of the polygons, and the thermal conductivity of the circular nanowire is larger than those of the other polygonal ones. Phonon gas kinetic theory is used to analyse the phonon transport in nanowires, and the concept of equivalent diameter is proposed to illustrate the characteristic dimension of the none-circulax cross-section.
文摘Spontaneous combustion(sponcom) is one of the issues of concern with the blasting gallery(BG) method of coal mining and has the potential to cause fires, and impact on production and safety, greenhouse gas(GHG) emissions and huge costs involved in controlling the aftermath situations. Some of the research attempts made to prevent and control coal mine fires and spontaneous combustion in thick seams worked with bord and pillar mining methods are presented in this paper. In the study, computational fluid dynamics(CFD) modelling techniques were used to simulate and assess the effects of various mining methods, layouts, designs, and different operational and ventilation parameters on the flow of goaf gases in BG panels. A wide range of parametric studies were conducted to develop proactive strategies to control and prevent ingress of oxygen into the goaf area preventing spontaneous combustion and mine fires.
