Three modified sine-Hilbert(sH)-type equations, i.e., the modified sH equation, the modified damped sH equation, and the modified nonlinear dissipative system, are proposed, and their bilinear forms are provided.Based...Three modified sine-Hilbert(sH)-type equations, i.e., the modified sH equation, the modified damped sH equation, and the modified nonlinear dissipative system, are proposed, and their bilinear forms are provided.Based on these bilinear equations, some exact solutions to the three modified equations are derived.展开更多
In this work,we develop energy stable numerical methods to simulate electromagnetic waves propagating in optical media where the media responses include the linear Lorentz dispersion,the instantaneous nonlinear cubic ...In this work,we develop energy stable numerical methods to simulate electromagnetic waves propagating in optical media where the media responses include the linear Lorentz dispersion,the instantaneous nonlinear cubic Kerr response,and the nonlinear delayed Raman molecular vibrational response.Unlike the first-order PDE-ODE governing equations considered previously in Bokil et al.(J Comput Phys 350:420–452,2017)and Lyu et al.(J Sci Comput 89:1–42,2021),a model of mixed-order form is adopted here that consists of the first-order PDE part for Maxwell’s equations coupled with the second-order ODE part(i.e.,the auxiliary differential equations)modeling the linear and nonlinear dispersion in the material.The main contribution is a new numerical strategy to treat the Kerr and Raman nonlinearities to achieve provable energy stability property within a second-order temporal discretization.A nodal discontinuous Galerkin(DG)method is further applied in space for efficiently handling nonlinear terms at the algebraic level,while preserving the energy stability and achieving high-order accuracy.Indeed with d_(E)as the number of the components of the electric field,only a d_(E)×d_(E)nonlinear algebraic system needs to be solved at each interpolation node,and more importantly,all these small nonlinear systems are completely decoupled over one time step,rendering very high parallel efficiency.We evaluate the proposed schemes by comparing them with the methods in Bokil et al.(2017)and Lyu et al.(2021)(implemented in nodal form)regarding the accuracy,computational efficiency,and energy stability,by a parallel scalability study,and also through the simulations of the soliton-like wave propagation in one dimension,as well as the spatial-soliton propagation and two-beam interactions modeled by the two-dimensional transverse electric(TE)mode of the equations.展开更多
In this paper,we investigate a streamline diffusion finite element approxi- mation scheme for the constrained optimal control problem governed by linear con- vection dominated diffusion equations.We prove the existenc...In this paper,we investigate a streamline diffusion finite element approxi- mation scheme for the constrained optimal control problem governed by linear con- vection dominated diffusion equations.We prove the existence and uniqueness of the discretized scheme.Then a priori and a posteriori error estimates are derived for the state,the co-state and the control.Three numerical examples are presented to illustrate our theoretical results.展开更多
The uniaxial perfectly matched layer (PML) method uses rectangular domain to define the PML problem and thus provides greater flexibility and efficiency in deal- ing with problems involving anisotropic scatterers.In t...The uniaxial perfectly matched layer (PML) method uses rectangular domain to define the PML problem and thus provides greater flexibility and efficiency in deal- ing with problems involving anisotropic scatterers.In this paper an adaptive uniaxial PML technique for solving the time harmonic Helmholtz scattering problem is devel- oped.The PML parameters such as the thickness of the layer and the fictitious medium property are determined through sharp a posteriori error estimates.The adaptive finite element method based on a posteriori error estimate is proposed to solve the PML equa- tion which produces automatically a coarse mesh size away from the fixed domain and thus makes the total computational costs insensitive to the thickness of the PML absorb- ing layer.Numerical experiments are included to illustrate the competitive behavior of the proposed adaptive method.In particular,it is demonstrated that the PML layer can be chosen as close to one wave-length from the scatterer and still yields good accuracy and efficiency in approximating the far fields.展开更多
A novel statistical second-order reduced multiscale(SSRM)approach is established for nonlinear composite materials with random distribution of grains.For these composites considered in this work,the complex microstruc...A novel statistical second-order reduced multiscale(SSRM)approach is established for nonlinear composite materials with random distribution of grains.For these composites considered in this work,the complex microstructure of grains,including their shape,orientation,size,spatial distribution,volume fraction and so on,results in changing of the macroscopic mechanical properties.The first-and second-order unit cell functions based on two-scale asymptotic expressions are constructed at first.Then,the expected homogenized parameters are defined,and the nonlinear homogenization equation on global structure is established,successively.Further,an effective reduced model format for analyzing second-order nonlinear unit cell problem with less computation cost is introduced in detail.Finally,some numerical examples for the materials with varying distribution models are evaluated and compared with the data by theoretical models and experimental results.These examples illustrate that the proposed SSRM approaches are effective for predicting the macroscopic properties of the random composite materials and supply a potential application in actual engineering computation.展开更多
This paper is concerned with the inverse problem of scattering of time-harmonic acoustic waves by an inhomogeneous penetrable obstacle in a piecewise homogeneous medium. The well-posedness of the direct problem is fir...This paper is concerned with the inverse problem of scattering of time-harmonic acoustic waves by an inhomogeneous penetrable obstacle in a piecewise homogeneous medium. The well-posedness of the direct problem is first established by using the integral equation method. We then proceed to establish two tools that play important roles for the inverse problem： one is a mixed reciprocity relation and the other is a priori estimates of the solution on some part of the interfaces between the layered media. For the inverse problem, we prove in this paper that both the penetrable interfaces and the possible inside inhomogeneity can be uniquely determined from a knowledge of the far field pattern for incident plane waves.展开更多
Full-waveform velocity inversion based on the acoustic wave equation in the time domain is investigated in this paper. The inversion is the iterative minimization of the misfit between observed data and synthetic data...Full-waveform velocity inversion based on the acoustic wave equation in the time domain is investigated in this paper. The inversion is the iterative minimization of the misfit between observed data and synthetic data obtained by a numerical solution of the wave equation. Two inversion algorithms in combination with the CG method and the BFGS method are described respectively. Numerical computations for two models including the benchmark Marmousi model with complex structure are implemented. The inversion results show that the BFGS-based algorithm behaves better in inversion than the CG-based algorithm does. Moreover, the good inversion result for Marmousi model with the BFGS-based algorithm suggests the quasi-Newton methods can provide an important tool for large-scale velocity inversion. More computations demonstrate the correctness and effectives of our inversion algorithms and code.展开更多
In this paper,we study the accuracy enhancement for the frictionless Signorini problem on a polygonal domain with linear finite elements.Numerical test is given to verify our result.
In this paper, wave simulation with the finite difference method for the Helmholtz equation based on the domain decomposition method is investigated. The method solves the problem by iteratively solving subproblems de...In this paper, wave simulation with the finite difference method for the Helmholtz equation based on the domain decomposition method is investigated. The method solves the problem by iteratively solving subproblems defined on smaller subdomains. Two domain decomposition algorithms both for nonoverlapping and overlapping methods are described. More numerical computations including the benchmark Marmousi model show the effectiveness of the proposed algorithms. This method can be expected to be used in the full-waveform inversion in the future.展开更多
We give here an overview of the orbital-flee density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the k...We give here an overview of the orbital-flee density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.展开更多
Calcium-release-activated calcium(CARC)channels are one of the major pathways of calcium entry in non-excitable cells.Despite a decade or two of research,its regulatory mechanism is not yet thoroughly understood.The s...Calcium-release-activated calcium(CARC)channels are one of the major pathways of calcium entry in non-excitable cells.Despite a decade or two of research,its regulatory mechanism is not yet thoroughly understood.The slow progress is due to the complexity of its pores(i.e.,Orai)on one hand and the difficulty in capturing its regulatory complex on the other hand.As a result,possible gating mechanisms have often been speculated by exploring the structure and properties of constitutive open mutants.However,there is much debate about how they can truly reflect the gating of CRAC channels under physiological conditions.In the present study,we combined molecular dynamics simulations with free energy calculations to study three dOrai mutants(G170P,H206A,and P288A),and further calculated their current-voltage curves.Results show that these constructs adopt different approaches to maintain their conductive state.Meanwhile they have unique pore structures and distinctive rectification properties and ion selectivity for cations compared to wild-type pores.We conclude that although the mutants may partially capture the gating motion characteristics of wild-type pores,the information obtained from these mutants is likely not a true reflection of CRAC channel gating under physiological conditions.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos. 11931017 and 12071447)。
文摘Three modified sine-Hilbert(sH)-type equations, i.e., the modified sH equation, the modified damped sH equation, and the modified nonlinear dissipative system, are proposed, and their bilinear forms are provided.Based on these bilinear equations, some exact solutions to the three modified equations are derived.
基金supported by China Postdoctoral Science Foundation grant 2020TQ0344the NSFC grants 11871139 and 12101597the NSF grants DMS-1720116,DMS-2012882,DMS-2011838,DMS-1719942,DMS-1913072.
文摘In this work,we develop energy stable numerical methods to simulate electromagnetic waves propagating in optical media where the media responses include the linear Lorentz dispersion,the instantaneous nonlinear cubic Kerr response,and the nonlinear delayed Raman molecular vibrational response.Unlike the first-order PDE-ODE governing equations considered previously in Bokil et al.(J Comput Phys 350:420–452,2017)and Lyu et al.(J Sci Comput 89:1–42,2021),a model of mixed-order form is adopted here that consists of the first-order PDE part for Maxwell’s equations coupled with the second-order ODE part(i.e.,the auxiliary differential equations)modeling the linear and nonlinear dispersion in the material.The main contribution is a new numerical strategy to treat the Kerr and Raman nonlinearities to achieve provable energy stability property within a second-order temporal discretization.A nodal discontinuous Galerkin(DG)method is further applied in space for efficiently handling nonlinear terms at the algebraic level,while preserving the energy stability and achieving high-order accuracy.Indeed with d_(E)as the number of the components of the electric field,only a d_(E)×d_(E)nonlinear algebraic system needs to be solved at each interpolation node,and more importantly,all these small nonlinear systems are completely decoupled over one time step,rendering very high parallel efficiency.We evaluate the proposed schemes by comparing them with the methods in Bokil et al.(2017)and Lyu et al.(2021)(implemented in nodal form)regarding the accuracy,computational efficiency,and energy stability,by a parallel scalability study,and also through the simulations of the soliton-like wave propagation in one dimension,as well as the spatial-soliton propagation and two-beam interactions modeled by the two-dimensional transverse electric(TE)mode of the equations.
基金supported by the National Basic Research Program under the Grant 2005CB321701the National Natural Science Foundation of China under the Grants 60474027 and 10771211.
文摘In this paper,we investigate a streamline diffusion finite element approxi- mation scheme for the constrained optimal control problem governed by linear con- vection dominated diffusion equations.We prove the existence and uniqueness of the discretized scheme.Then a priori and a posteriori error estimates are derived for the state,the co-state and the control.Three numerical examples are presented to illustrate our theoretical results.
文摘The uniaxial perfectly matched layer (PML) method uses rectangular domain to define the PML problem and thus provides greater flexibility and efficiency in deal- ing with problems involving anisotropic scatterers.In this paper an adaptive uniaxial PML technique for solving the time harmonic Helmholtz scattering problem is devel- oped.The PML parameters such as the thickness of the layer and the fictitious medium property are determined through sharp a posteriori error estimates.The adaptive finite element method based on a posteriori error estimate is proposed to solve the PML equa- tion which produces automatically a coarse mesh size away from the fixed domain and thus makes the total computational costs insensitive to the thickness of the PML absorb- ing layer.Numerical experiments are included to illustrate the competitive behavior of the proposed adaptive method.In particular,it is demonstrated that the PML layer can be chosen as close to one wave-length from the scatterer and still yields good accuracy and efficiency in approximating the far fields.
基金This study was funded by the National Natural Science Foundation of China(Grant 11701123)Fundamental Research Funds for the Central Universities(Grant HIT.NSRIF.2020017).
文摘A novel statistical second-order reduced multiscale(SSRM)approach is established for nonlinear composite materials with random distribution of grains.For these composites considered in this work,the complex microstructure of grains,including their shape,orientation,size,spatial distribution,volume fraction and so on,results in changing of the macroscopic mechanical properties.The first-and second-order unit cell functions based on two-scale asymptotic expressions are constructed at first.Then,the expected homogenized parameters are defined,and the nonlinear homogenization equation on global structure is established,successively.Further,an effective reduced model format for analyzing second-order nonlinear unit cell problem with less computation cost is introduced in detail.Finally,some numerical examples for the materials with varying distribution models are evaluated and compared with the data by theoretical models and experimental results.These examples illustrate that the proposed SSRM approaches are effective for predicting the macroscopic properties of the random composite materials and supply a potential application in actual engineering computation.
基金the first author (XL) was supported by the China Postdoctoral Science Foundation (20100480494)the NSF of China (11101412)+1 种基金K.C. Wong Education Foundation, Hong Kongthe second author (BZ) was supported by the NSF of China (11071244,11161130002)
文摘This paper is concerned with the inverse problem of scattering of time-harmonic acoustic waves by an inhomogeneous penetrable obstacle in a piecewise homogeneous medium. The well-posedness of the direct problem is first established by using the integral equation method. We then proceed to establish two tools that play important roles for the inverse problem： one is a mixed reciprocity relation and the other is a priori estimates of the solution on some part of the interfaces between the layered media. For the inverse problem, we prove in this paper that both the penetrable interfaces and the possible inside inhomogeneity can be uniquely determined from a knowledge of the far field pattern for incident plane waves.
文摘Full-waveform velocity inversion based on the acoustic wave equation in the time domain is investigated in this paper. The inversion is the iterative minimization of the misfit between observed data and synthetic data obtained by a numerical solution of the wave equation. Two inversion algorithms in combination with the CG method and the BFGS method are described respectively. Numerical computations for two models including the benchmark Marmousi model with complex structure are implemented. The inversion results show that the BFGS-based algorithm behaves better in inversion than the CG-based algorithm does. Moreover, the good inversion result for Marmousi model with the BFGS-based algorithm suggests the quasi-Newton methods can provide an important tool for large-scale velocity inversion. More computations demonstrate the correctness and effectives of our inversion algorithms and code.
文摘In this paper,we study the accuracy enhancement for the frictionless Signorini problem on a polygonal domain with linear finite elements.Numerical test is given to verify our result.
文摘In this paper, wave simulation with the finite difference method for the Helmholtz equation based on the domain decomposition method is investigated. The method solves the problem by iteratively solving subproblems defined on smaller subdomains. Two domain decomposition algorithms both for nonoverlapping and overlapping methods are described. More numerical computations including the benchmark Marmousi model show the effectiveness of the proposed algorithms. This method can be expected to be used in the full-waveform inversion in the future.
基金supported by the National Science Foundation of China under the grant 10425105the National Basic Research Program under the grant 2005CB321704.
文摘We give here an overview of the orbital-flee density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.
基金supported by the National Natural Science Foundation of China(No.21773115,No.21833002,No.11771435,and No.22073110)the Natural Science Foundation of Jiangsu Province(No.BK20190056)the Fundamental Research Funds for the Central Universities(021514380018)。
文摘Calcium-release-activated calcium(CARC)channels are one of the major pathways of calcium entry in non-excitable cells.Despite a decade or two of research,its regulatory mechanism is not yet thoroughly understood.The slow progress is due to the complexity of its pores(i.e.,Orai)on one hand and the difficulty in capturing its regulatory complex on the other hand.As a result,possible gating mechanisms have often been speculated by exploring the structure and properties of constitutive open mutants.However,there is much debate about how they can truly reflect the gating of CRAC channels under physiological conditions.In the present study,we combined molecular dynamics simulations with free energy calculations to study three dOrai mutants(G170P,H206A,and P288A),and further calculated their current-voltage curves.Results show that these constructs adopt different approaches to maintain their conductive state.Meanwhile they have unique pore structures and distinctive rectification properties and ion selectivity for cations compared to wild-type pores.We conclude that although the mutants may partially capture the gating motion characteristics of wild-type pores,the information obtained from these mutants is likely not a true reflection of CRAC channel gating under physiological conditions.
