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Study on boundary search method for DFM mesh generation 被引量:1
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作者 Li Ri Li Fei +1 位作者 Zhang Jianqiang Shen Fatian 《China Foundry》 SCIE CAS 2012年第3期231-233,共3页
The boundary mesh of the casting model was determined by direct calculation on the triangular facets extracted from the STL file of the 3D model. Then the inner and outer grids of the model were identified by the algo... The boundary mesh of the casting model was determined by direct calculation on the triangular facets extracted from the STL file of the 3D model. Then the inner and outer grids of the model were identified by the algorithm in which we named Inner Seed Grid Method. Finally, a program to automatically generate a 3D FDM mesh was compiled. In the paper, a method named Triangle Contraction Search Method (TCSM) was put forward to ensure not losing the boundary grids; while an algorithm to search inner seed grids to identify inner/outer grids of the casting model was also brought forward. Our algorithm was simple, clear and easy to construct program. Three examples for the casting mesh generation testified the validity of the program. 展开更多
关键词 DFM mesh generation boundary search method triangle plane contraction search
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METHOD FOR ADAPTIVE MESH GENERATION BASED ON GEOMETRICAL FEATURES OF 3D SOLID 被引量:3
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作者 HUANG Xiaodong DU Qungui YE Bangyan 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2006年第3期330-334,共5页
In order to provide a guidance to specify the element size dynamically during adaptive finite element mesh generation, adaptive criteria are firstly defined according to the relationships between the geometrical featu... In order to provide a guidance to specify the element size dynamically during adaptive finite element mesh generation, adaptive criteria are firstly defined according to the relationships between the geometrical features and the elements of 3D solid. Various modes based on different datum geometrical elements, such as vertex, curve, surface, and so on, are then designed for generating local refined mesh. With the guidance of the defmed criteria, different modes are automatically selected to apply on the appropriate datum objects to program the element size in the local special areas. As a result, the control information of element size is successfully programmed covering the entire domain based on the geometrical features of 3D solid. A new algorithm based on Delatmay triangulation is then developed for generating 3D adaptive finite element mesh, in which the element size is dynamically specified to catch the geometrical features and suitable tetrahedron facets are selected to locate interior nodes continuously. As a result, adaptive mesh with good-quality elements is generated. Examples show that the proposed method can be successfully applied to adaptive finite element mesh automatic generation based on the geometrical features of 3D solid. 展开更多
关键词 Adaptive mesh generation Geometrical features Delaunay triangulation Finite element method
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THREE-DIMENSIONAL FINITE ELEMENT DELAUNAY MESH GENERATION BY A PERFECTED NODE CONNECTION METHOD
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作者 Du Qungui 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2000年第2期153-158,共6页
How to automatically generate three-dimensional finite element Delaunay mesh by a peifected node connection method is introduced, where nodes are generated based on existing elements, instead of independence of node c... How to automatically generate three-dimensional finite element Delaunay mesh by a peifected node connection method is introduced, where nodes are generated based on existing elements, instead of independence of node creation and elements generation in traditional node connection method. Therefore, Ihe the difficulty about how to automatically create nodes in the traditional method is overcome. 展开更多
关键词 Finite element mesh generation Delaunay triangulation Node connection method
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Mesh Generation for Finite Element Analysis of Electric Machines 被引量:1
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作者 万水 王德生 《Journal of Southeast University(English Edition)》 EI CAS 2002年第1期69-73,共5页
This paper describes two modified methods for triangular and quadrilateral meshing for finite element analysis of 2D electric machines. One is coupling the classic Delaunay method and advancing front method to generat... This paper describes two modified methods for triangular and quadrilateral meshing for finite element analysis of 2D electric machines. One is coupling the classic Delaunay method and advancing front method to generate optimal triangulation; the other is coupling the classic paving and Delaunay triangulation for optimal quadrilateral meshing. Various electric machine models are meshed successfully to demonstrate the robustness and effectiveness of the methods. 展开更多
关键词 advancing front method automatic mesh generation Delaunay triangulation PAVING
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Energy-Minimizing Curve Fitting for High-Order Surface Mesh Generation 被引量:5
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作者 Karsten Bock Jorg Stiller 《Applied Mathematics》 2014年第21期3318-3327,共10页
We investigate different techniques for fitting Bézier curves to surfaces in context of high-order curvilinear mesh generation. Starting from distance-based least-squares fitting we develop an incremental algorit... We investigate different techniques for fitting Bézier curves to surfaces in context of high-order curvilinear mesh generation. Starting from distance-based least-squares fitting we develop an incremental algorithm, which incorporates approximations of stretch and bending energy. In the process, the algorithm reduces the energy weight in favor of accuracy, leading to an optimized set of sampling points. This energy-minimizing fitting strategy is applied to analytically defined as well as triangulated surfaces. The results confirm that the proposed method straightens and shortens the curves efficiently. Moreover the method preserves the accuracy and convergence behavior of distance-based fitting. Preliminary application to surface mesh generation shows a remarkable improvement of patch quality in high curvature regions. 展开更多
关键词 Curvilinear mesh generation High-Order methods Bézier Curves Curve Fitting Energy Minimization
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Fast advancing layer method for viscous mesh generation
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作者 Hongfei YE Jianjun CHEN +2 位作者 Yufei PANG Yang LIU Yao ZHENG 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2023年第9期133-150,共18页
An efficient Advancing Layer Method(ALM)is presented to create semi-structured prisms on viscous walls,in which a procedure that checks possible front intersections is essential to its efficiency.This paper develops v... An efficient Advancing Layer Method(ALM)is presented to create semi-structured prisms on viscous walls,in which a procedure that checks possible front intersections is essential to its efficiency.This paper develops various novel schemes to improve the algorithm’s efficiency precisely while not sacrificing its robustness and the resulting mesh quality.First,it employs a set of new techniques,and data structures are developed to improve the efficiency of the frontcheck procedure.Then,within each octant,a new filter is developed to reduce the intersection computations in the searching process.In addition,data structures are well designed to store the contiguously accessed data in each computing-intensive loop in a contiguous space for a potentially better cache hit ratio.We built a geometry model library formed by examples of industrial complexity to demonstrate the practicability of the algorithm.All the efforts mentioned above enable us to reduce the percentage of computing time taken by intersection check to an acceptable level(approximately 26%),which make it no longer be the most time-consuming part. 展开更多
关键词 Advancing layer method Intersection check mesh generation Viscous mesh Boundary layer
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A Brief Summary of Finite Element Method Applications to Nonlinear Wave-structure Interactions
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作者 王赤忠 吴国雄 《Journal of Marine Science and Application》 2011年第2期127-138,共12页
We review recent advances in the finite element method (FEM) simulations of interactions between waves and structures. Our focus is on the potential theory with the fully nonlinear or second-order boundary condition. ... We review recent advances in the finite element method (FEM) simulations of interactions between waves and structures. Our focus is on the potential theory with the fully nonlinear or second-order boundary condition. The present paper has six sections. A review of previous work on interactions between waves and ocean structures is presented in Section one. Section two gives the mathematical formulation. In Section three, the finite element discretization, mesh generation and the finite element linear system solution methods are described. Section four presents numerical methods including time marching schemes, computation of velocity, remeshing and smoothing techniques and numerical radiation conditions. The application of the FEM to the wave-structure interactions are presented in Section five followed by the concluding remarks in Section six. 展开更多
关键词 finite element method (FEM) mesh generation nonlinear water waves wave-structure interactions
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Time-Domain Analysis of Body Freedom Flutter Based on 6DOF Equation
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作者 Zhehan Ji Tongqing Guo +2 位作者 Di Zhou Zhiliang Lu Binbin Lyu 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第1期489-508,共20页
The reduced weight and improved efficiency of modern aeronautical structures result in a decreasing separation of frequency ranges of rigid and elastic modes.Particularly,a high-aspect-ratio flexible flying wing is pr... The reduced weight and improved efficiency of modern aeronautical structures result in a decreasing separation of frequency ranges of rigid and elastic modes.Particularly,a high-aspect-ratio flexible flying wing is prone to body freedomflutter(BFF),which is a result of coupling of the rigid body short-periodmodewith 1st wing bendingmode.Accurate prediction of the BFF characteristics is helpful to reflect the attitude changes of the vehicle intuitively and design the active flutter suppression control law.Instead of using the rigid body mode,this work simulates the rigid bodymotion of the model by using the six-degree-of-freedom(6DOF)equation.A dynamicmesh generation strategy particularly suitable for BFF simulation of free flying aircraft is developed.An accurate Computational Fluid Dynamics/Computational Structural Dynamics/six-degree-of-freedom equation(CFD/CSD/6DOF)-based BFF prediction method is proposed.Firstly,the time-domain CFD/CSD method is used to calculate the static equilibrium state of the model.Based on this state,the CFD/CSD/6DOF equation is solved in time domain to evaluate the structural response of themodel.Then combinedwith the variable stiffnessmethod,the critical flutter point of the model is obtained.This method is applied to the BFF calculation of a flyingwing model.The calculation results of the BFF characteristics of the model agree well with those fromthe modalmethod andNastran software.Finally,the method is used to analyze the influence factors of BFF.The analysis results show that the flutter speed can be improved by either releasing plunge constraint or moving the center ofmass forward or increasing the pitch inertia. 展开更多
关键词 Body freedom flutter time-domain CFD/CSD/6DOF method dynamic mesh generation strategy aeroelasticity
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Entropy Generation Analysis around Airfoil using Multi-Block Lattice Boltzmann Method
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作者 Wei Wang Jun Wang +1 位作者 Zhiang Li Zhiliang Lin 《Advances in Applied Mathematics and Mechanics》 SCIE 2022年第3期777-798,共22页
This present paper proposes aerodynamic forces and entropy generation characteristics on theflow past two-dimensional airfoil at low Reynolds number by multiple-relaxation-time lattice Boltzmann method to clarify theflo... This present paper proposes aerodynamic forces and entropy generation characteristics on theflow past two-dimensional airfoil at low Reynolds number by multiple-relaxation-time lattice Boltzmann method to clarify theflow loss mechanism.The block mesh refinement was adopted in which a higher accuracy was needed in parts of the domain characterized by complexflow.The interpolated bounce-back method was used to treat the irregular curve.This numerical method can effectively solve the complexflowfield simulation problems with reasonable accuracy and reli-ability by simulatingflow around plate and airfoil.Based on second law of thermo-dynamics,an expression of entropy generation rate for arbitrary control volume was derived theoretically which could accurately quantify the local irreversible loss of theflowfield at any position.After that,a comprehensive numerical study was conducted to analyze relationship of entropy generation and drag force by taking NACA0012 air-foil as the research object.For unsteady condition,entropy generation rate and the drag force are not linearly related any more.Losses due to steady effects mainly con-sider the irreversibility in the boundary layer and wake while the unsteady effects come from the interaction between the main separation vortex and the trailing shed-ding vortex. 展开更多
关键词 Loss mechanism entropy generation flow past airfoil lattice Boltzmann method multiple-relaxation-time block mesh refinement
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基于映射法的曲面自适应网格生成 被引量:2
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作者 吴淑芳 《兵工学报》 EI CAS CSCD 北大核心 2000年第1期50-52,共3页
板壳成形数值模拟过程中用自适应网格不仅可以实现以尽可能少的计算量获得指定精度要求的解 ,更重要的是可以提高解的精度。而曲面自适应网格自动生成技术国内外都刚开始研究 ,目前没有很好的方法。本文首次基于映射法在参数区域生成自... 板壳成形数值模拟过程中用自适应网格不仅可以实现以尽可能少的计算量获得指定精度要求的解 ,更重要的是可以提高解的精度。而曲面自适应网格自动生成技术国内外都刚开始研究 ,目前没有很好的方法。本文首次基于映射法在参数区域生成自适应网格 ,然后映射到空间 ,用空间曲面的曲率及有限元计算误差估计来控制参数区域中的自适应网格生成。 展开更多
关键词 曲面网格 自适应性 映射法 ADAPTIVE mesh generation methodS
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A 3D hybrid grid generation technique and a multigrid/parallel algorithm based on anisotropic agglomeration approach 被引量:15
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作者 Zhang Laiping Zhao Zhong +1 位作者 Chang Xinghua He Xin 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2013年第1期47-62,共16页
A hybrid grid generation technique and a multigrid/parallel algorithm are presented in this paper for turbulence flow simulations over three-dimensional (3D) complex geometries. The hybrid grid generation technique ... A hybrid grid generation technique and a multigrid/parallel algorithm are presented in this paper for turbulence flow simulations over three-dimensional (3D) complex geometries. The hybrid grid generation technique is based on an agglomeration method of anisotropic tetrahedrons. Firstly, the complex computational domain is covered by pure tetrahedral grids, in which anisotropic tetrahedrons are adopted to discrete the boundary layer and isotropic tetrahedrons in the outer field. Then, the anisotropic tetrahedrons in the boundary layer are agglomerated to generate prismatic grids. The agglomeration method can improve the grid quality in boundary layer and reduce the grid quantity to enhance the numerical accuracy and efficiency. In order to accelerate the convergence history, a multigrid/parallel algorithm is developed also based on anisotropic agglomeration approach. The numerical results demonstrate the excellent accelerating capability of this multigrid method. 展开更多
关键词 Anisotropic agglomeration approach Hybrid mesh generation Multigrid method Parallel computation Complex geometry
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Fully Nonlinear Simulation for Fluid/Structure Impact:A Review 被引量:2
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作者 Shili Sun Guoxiong Wu 《Journal of Marine Science and Application》 2014年第3期237-244,共8页
This paper presents a review of the work on fluid/structure impact based on inviscid and imcompressible liquid and irrotational flow. The focus is on the velocity potential theory together with boundary element method... This paper presents a review of the work on fluid/structure impact based on inviscid and imcompressible liquid and irrotational flow. The focus is on the velocity potential theory together with boundary element method (BEM). Fully nonlinear boundary conditions are imposed on the unknown free surface and the wetted surface of the moving body. The review includes (1) vertical and oblique water entry of a body at constant or a prescribed varying speed, as well as free fall motion, (2) liquid droplets or column impact as well as wave impact on a body, (3) similarity solution of an expanding body. It covers two dimensional (2D), axisymmetric and three dimensional (3D) cases. Key techniques used in the numerical simulation are outlined, including mesh generation on the multivalued free surface, the stretched coordinate system for expanding domain, the auxiliary function method for decoupling the mutual dependence of the pressure and the body motion, and treatment for the jet or the thin liquid film developed during impact. 展开更多
关键词 fluid/structure impact boundary element method 3D surface mesh generation water entry wave impact similarity solution fully nonlinear simulation
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Fundamentals and progress of the manifold method based on independent covers
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作者 SU HaiDong LIN ShaoZhong +2 位作者 XIE ZhiQiang GONG YaQi QI YongFeng 《Science China(Technological Sciences)》 SCIE EI CAS CSCD 2024年第4期966-991,共26页
Aiming to solve mesh generation,computational stability,accuracy control,and other problems encountered with existing numerical methods,such as the finite element method and the finite volume method,a new numerical co... Aiming to solve mesh generation,computational stability,accuracy control,and other problems encountered with existing numerical methods,such as the finite element method and the finite volume method,a new numerical computational method for continuum mechanics,namely the manifold method based on independent covers(MMIC),is proposed based on the concept of mathematical manifolds,to form partitioned series solutions of partial differential equations.As partitions,the cover meshes have the characteristics of arbitrary shape,arbitrary connection,and arbitrary refinement.They are expected to fundamentally solve the mesh generation problem and can also simulate the precise geometric boundaries of the CAD model and strictly impose boundary conditions.In the selection of series solutions,local analytical solutions(such as series solutions at crack tips and series solutions in infinite domains)or proper forms of complete series can be used to reflect the local or global characteristics of the physical field to accelerate convergence.Various applications are presented.A new method of beam,plate,and shell analysis is proposed.The deformation characteristics of beams,plates,and shells are simulated with polynomial series of suitable forms,and the analysis of curved beams and shells with accurate geometric representation is realized.For the static elastic analysis of two-dimensional structures,a mesh splitting algorithm is proposed,and h-p version adaptive analysis is carried out with error estimation.Thus,automatic computation integrated with CAD is attempted.Adaptive analysis is also attempted for the solution of differential equations of fluids.For the one-dimensional convection-diffusion equation and Burgers equation,calculation results with high precision are obtained in strong convection and shock wave simulations,avoiding nonphysical oscillations.And solving the two-dimensional incompressible Navier-Stokes equation is also attempted.The series solution formula is used to obtain the physical quantity of interest of the material at a space point to eliminate the convection terms.Thus,geometrically nonlinear problems can be analyzed in fixed meshes,and a new method of free surface tracking is proposed. 展开更多
关键词 series solutions mesh generation adaptive analysis fixed meshes numerical manifold method
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Recent Progress in Numerical Methods for the Poisson-Boltzmann Equation in Biophysical Applications 被引量:1
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作者 B.Z.Lu Y.C.Zhou +1 位作者 M.J.Holst J.A.McCammon 《Communications in Computational Physics》 SCIE 2008年第5期973-1009,共37页
Efficiency and accuracy are two major concerns in numerical solutions of the Poisson-Boltzmann equation for applications in chemistry and biophysics.Recent developments in boundary element methods,interface methods,ad... Efficiency and accuracy are two major concerns in numerical solutions of the Poisson-Boltzmann equation for applications in chemistry and biophysics.Recent developments in boundary element methods,interface methods,adaptive methods,finite element methods,and other approaches for the Poisson-Boltzmann equation as well as related mesh generation techniques are reviewed.We also discussed the challenging problems and possible future work,in particular,for the aim of biophysical applications. 展开更多
关键词 Biomolecular electrostatics Poisson-Boltzmann equation numerical methods finite difference methods finite element methods boundary element methods adaptive methods hybrid methods mesh generation electrostatic forces
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Acceleration Strategies Based on an Improved Bubble Packing Method 被引量:1
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作者 Nan Qi Yufeng Nie Weiwei Zhang 《Communications in Computational Physics》 SCIE 2014年第6期115-135,共21页
The bubble packing method can generate high-quality node sets in simple and complex domains.However,its efficiency remains to be improved.This study is a part of an ongoing effort to introduce several acceleration sch... The bubble packing method can generate high-quality node sets in simple and complex domains.However,its efficiency remains to be improved.This study is a part of an ongoing effort to introduce several acceleration schemes to reduce the cost of simulation.Firstly,allow the viscosity coefficient c in the bubble governing equations to change according the coordinate of the bubble which are defined separately as odd and normal bubbles,and meanwhile with the saw-shape relationship with time or iterations.Then,in order to relieve the over crowded initial bubble placement,two coefficients w1 and w2 are introduced to modify the insertion criterion.The range of those two coefficients are discussed to be w1=1,w2∈[0.5,0.8].Finally,a self-adaptive termination condition is logically set when the stable system equilibrium is achieved.Numerical examples illustrate that the computing cost can significantly decrease by roughly 80%via adopting various combination of proper schemes(except the uniform placement example),and the average qualities of corresponding Delaunay triangulation substantially exceed 0.9.It shows that those strategies are efficient and can generate a node set with high quality. 展开更多
关键词 Bubble packing method algorithm efficiency viscosity coefficient mesh generation Delaunay triangulation.
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THE COMPACTION OF TIME-DEPENDENT VISCOUS GRANULAR MATERIALS CONSIDERING INERTIAL FORCES 被引量:4
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作者 Yuching Wu Jianzhuang Xiao Cimian Zhu 《Acta Mechanica Solida Sinica》 SCIE EI 2011年第6期495-505,共11页
In the present paper, compactions of time-dependent viscous granular materials are simulated step by step using the automatic adaptive mesh generation schemes. Inertial forces of the viscous incompressible aggregates ... In the present paper, compactions of time-dependent viscous granular materials are simulated step by step using the automatic adaptive mesh generation schemes. Inertial forces of the viscous incompressible aggregates axe taken into account. The corresponding conservation equations, the weighted-integral formulations, and penalty finite element model are investigated. The fully discrete finite element equations for the simulation are derived. Polygonal particles of aggregates are simplified as mixed three-node and four-node elements. The automatic adaptive mesh generation schemes include contact detection algorithms, and mesh upgrade schemes. Solu- tions of the numerical simulation axe in good agreement with some results from literatures. With minor modification, the proposed numerical model can be applied in several industries, including the pharmaceutical, ceramic, food, and household product manufacturing. 展开更多
关键词 granular material automatic adaptive mesh generation finite element method time-dependent AGGREGATES
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Adaptive Finite Element Modeling Techniques for the Poisson-Boltzmann Equation 被引量:1
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作者 M.Holst J.A.McCammon +2 位作者 Z.Yu Y.C.Zhou Y.Zhu 《Communications in Computational Physics》 SCIE 2012年第1期179-214,共36页
We consider the design of an effective and reliable adaptive finite element method(AFEM)for the nonlinear Poisson-Boltzmann equation(PBE).We first examine the two-term regularization technique for the continuous probl... We consider the design of an effective and reliable adaptive finite element method(AFEM)for the nonlinear Poisson-Boltzmann equation(PBE).We first examine the two-term regularization technique for the continuous problem recently proposed by Chen,Holst and Xu based on the removal of the singular electrostatic potential inside biomolecules;this technique made possible the development of the first complete solution and approximation theory for the Poisson-Boltzmann equation,the first provably convergent discretization and also allowed for the development of a provably convergent AFEM.However,in practical implementation,this two-term regularization exhibits numerical instability.Therefore,we examine a variation of this regularization technique which can be shown to be less susceptible to such instability.We establish a priori estimates and other basic results for the continuous regularized problem,as well as for Galerkin finite element approximations.We show that the new approach produces regularized continuous and discrete problemswith the samemathematical advantages of the original regularization.We then design an AFEM scheme for the new regularized problem and show that the resulting AFEM scheme is accurate and reliable,by proving a contraction result for the error.This result,which is one of the first results of this type for nonlinear elliptic problems,is based on using continuous and discrete a priori L¥estimates.To provide a high-quality geometric model as input to the AFEM algorithm,we also describe a class of feature-preserving adaptive mesh generation algorithms designed specifically for constructing meshes of biomolecular structures,based on the intrinsic local structure tensor of the molecular surface.All of the algorithms described in the article are implemented in the Finite Element Toolkit(FETK),developed and maintained at UCSD.The stability advantages of the new regularization scheme are demonstrated with FETK through comparisons with the original regularization approach for a model problem.The convergence and accuracy of the overall AFEMalgorithmis also illustrated by numerical approximation of electrostatic solvation energy for an insulin protein. 展开更多
关键词 Poisson-Boltzmann equation semi-linear partial differential equations supercritical nonlinearity singularity a priori L¥estimates existence uniqueness WELL-POSEDNESS Galerkin methods discrete a priori L¥estimates quasi-optimal a priori error estimates adaptive finite methods contraction convergence OPTIMALITY surface and volume mesh generation mesh improvement and decimation.
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Polygonal finite element-based content-aware image warping
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作者 Juan Cao Xiaoyi Zhang +1 位作者 Jiannan Huang Yongjie Jessica Zhang 《Computational Visual Media》 SCIE EI CSCD 2023年第2期367-383,共17页
Mesh-based image warping techniques typically represent image deformation using linear functions on triangular meshes or bilinear functions on rectangular meshes.This enables simple and efficient implementation,but in... Mesh-based image warping techniques typically represent image deformation using linear functions on triangular meshes or bilinear functions on rectangular meshes.This enables simple and efficient implementation,but in turn,restricts the representation capability of the deformation,often leading to unsatisfactory warping results.We present a novel,flexible polygonal finite element(poly-FEM)method for content-aware image warping.Image deformation is represented by high-order poly-FEMs on a content-aware polygonal mesh with a cell distribution adapted to saliency information in the source image.This allows highly adaptive meshes and smoother warping with fewer degrees of freedom,thus significantly extending the flexibility and capability of the warping representation.Benefiting from the continuous formulation of image deformation,our polyFEM warping method is able to compute the optimal image deformation by minimizing existing or even newly designed warping energies consisting of penalty terms for specific transformations.We demonstrate the versatility of the proposed poly-FEM warping method in representing different deformations and its superiority by comparing it to other existing state-ofthe-art methods. 展开更多
关键词 image warping finite element method(FEM) polygonal element mesh generation
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The Geometry Behind Numerical Solvers of the Poisson-Boltzmann Equation
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作者 Xinwei Shi Patrice Koehl 《Communications in Computational Physics》 SCIE 2008年第5期1032-1050,共19页
Electrostatics interactions play a major role in the stabilization of biomolecules:as such,they remain a major focus of theoretical and computational studies in biophysics.Electrostatics in solution is strongly depend... Electrostatics interactions play a major role in the stabilization of biomolecules:as such,they remain a major focus of theoretical and computational studies in biophysics.Electrostatics in solution is strongly dependent on the nature of the solvent and on the ions it contains.While methods that treat the solvent and ions explicitly provide an accurate estimate of these interactions,they are usually computationally too demanding to study large macromolecular systems.Implicit solvent methods provide a viable alternative,especially those based on Poisson theory.The Poisson-Boltzmann equation(PBE)treats the system in a mean field approximation,providing reasonable estimates of electrostatics interactions in a solvent treated as continuum.In the first part of this paper,we review the theory behind the PBE,including recent improvement in which ions size and dipolar features of solvent molecules are taken into account explicitly.The PBE is a non linear second order differential equation with discontinuous coefficients,for which no analytical solution is available for large molecular systems.Many numerical solvers have been developed that solve a discretized version of the PBE on a mesh,either using finite difference,finite element,or boundary element methods.The accuracy of the solutions provided by these solvers highly depend on the geometry of their underlying meshes,as well as on the method used to embed the physical system on the mesh.In the second part of the paper,we describe a new geometric approach for generating unstructured tetrahedral meshes as well as simplifications of these meshes that are well fitted for solving the PBE equation using multigrid approaches. 展开更多
关键词 Poisson-Boltzmann equation biomolecular modeling mesh generation finite difference methods finite element methods
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Mathematical and Numerical Aspects of the Adaptive Fast Multipole Poisson-Boltzmann Solver
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作者 Bo Zhang Benzhuo Lu +4 位作者 Xiaolin Cheng Jingfang Huang Nikos P.Pitsianis Xiaobai Sun JAndrew McCammon 《Communications in Computational Physics》 SCIE 2013年第1期107-128,共22页
This paper summarizes the mathematical and numerical theories and computational elements of the adaptive fast multipole Poisson-Boltzmann(AFMPB)solver.We introduce and discuss the following components in order:the Poi... This paper summarizes the mathematical and numerical theories and computational elements of the adaptive fast multipole Poisson-Boltzmann(AFMPB)solver.We introduce and discuss the following components in order:the Poisson-Boltzmann model,boundary integral equation reformulation,surface mesh generation,the nodepatch discretization approach,Krylov iterative methods,the new version of fast multipole methods(FMMs),and a dynamic prioritization technique for scheduling parallel operations.For each component,we also remark on feasible approaches for further improvements in efficiency,accuracy and applicability of the AFMPB solver to largescale long-time molecular dynamics simulations.The potential of the solver is demonstrated with preliminary numerical results. 展开更多
关键词 Biomolecular system ELECTROSTATICS Poisson-Boltzmann equation fast multipole methods mesh generation directed acyclic graph dynamic prioritization PARALLELIZATION
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