In-situ stress is a common stress in the exploration and development of oil reservoirs. Therefore, it is of great significance to study the propagation characteristics of borehole acoustic waves in fluid-saturated por...In-situ stress is a common stress in the exploration and development of oil reservoirs. Therefore, it is of great significance to study the propagation characteristics of borehole acoustic waves in fluid-saturated porous media under stress.Based on the acoustoelastic theory of fluid-saturated porous media, the field equation of fluid-saturated porous media under the conditions of confining pressure and pore pressure and the acoustic field formula of multipole source excitation in open hole are given. The influences of pore pressure and confining pressure on guided waves of multipole borehole acoustic field in fluid-saturated porous media are investigated. The numerical results show that the phase velocity and excitation intensity of guided wave increase significantly under the confining pressure. For a given confining pressure, the phase velocity of the guided wave decreases with pore pressure increasing. The excitation intensity of guided wave increases at low frequency and then decreases at high frequency with pore pressure increasing, except for that of Stoneley wave which decreases in the whole frequency range. These results will help us get an insight into the influences of confining pressure and pore pressure on the acoustic field of multipole source in borehole around fluid-saturated porous media.展开更多
This paper presents a novel wideband fast multipole boundary element approach to 3D half-space/planesymmetric acoustic wave problems.The half-space fundamental solution is employed in the boundary integral equations s...This paper presents a novel wideband fast multipole boundary element approach to 3D half-space/planesymmetric acoustic wave problems.The half-space fundamental solution is employed in the boundary integral equations so that the tree structure required in the fast multipole algorithm is constructed for the boundary elements in the real domain only.Moreover,a set of symmetric relations between the multipole expansion coefficients of the real and image domains are derived,and the half-space fundamental solution is modified for the purpose of applying such relations to avoid calculating,translating and saving the multipole/local expansion coefficients of the image domain.The wideband adaptive multilevel fast multipole algorithm associated with the iterative solver GMRES is employed so that the present method is accurate and efficient for both lowand high-frequency acoustic wave problems.As for exterior acoustic problems,the Burton-Miller method is adopted to tackle the fictitious eigenfrequency problem involved in the conventional boundary integral equation method.Details on the implementation of the present method are described,and numerical examples are given to demonstrate its accuracy and efficiency.展开更多
Higher electric multipole moments for the ground-state electronic configuration of some polyatomicmolecules, i.e. CH4, NH3, H2O, were calculated from SCF-HFR wavefunctions using Slater-type orbital basis sets.The calc...Higher electric multipole moments for the ground-state electronic configuration of some polyatomicmolecules, i.e. CH4, NH3, H2O, were calculated from SCF-HFR wavefunctions using Slater-type orbital basis sets.The calculated results for electric multipole moments of these molecules are in good agreement with the theoretical andexperimental ones.展开更多
A 16-pole superconducting multipole wiggler with a large gap of 68 mm was designed and fabricated to serve as a multipole wiggler for HEPS-TF.The wiggler consists of 16 pairs of NbTi superconducting coils with a perio...A 16-pole superconducting multipole wiggler with a large gap of 68 mm was designed and fabricated to serve as a multipole wiggler for HEPS-TF.The wiggler consists of 16 pairs of NbTi superconducting coils with a period length of 170 mm,and its maximum peak field is 2.6 Tesla.In magnet design,magnet poles were optimized.Furthermore,the Lorentz force on the coils and electromagnetic force between the upper and lower halves were computed and analyzed along with the stored energy and inductance at different currents.To enhance the critical current of the magnet coil,all the pole coils selected for the magnet exhibited excellent performance,and appropriate prestress derived from the coil force analysis was applied to the pole coils during magnet assembly.The entire magnet structure was immersed in 4.2-K liquid helium in the cryostat cooled solely by four two-stage cryocoolers,and the performance test of the superconducting wiggler was appropriately completed.Based on the measured results,the first and second field integrals on the axis of the superconducting wiggler were significantly improved at different field levels after the compensation of the corrector coils.Subsequently,the wiggler was successfully installed in the storage ring of BEPCII operation with beams.展开更多
A numerical method, the so-called multiple monopole(MMoP) method,based on the generalized multipole technique(GMT) is proposed to calculate the band structures of in-plane waves in two-dimensional phononic crystals, w...A numerical method, the so-called multiple monopole(MMoP) method,based on the generalized multipole technique(GMT) is proposed to calculate the band structures of in-plane waves in two-dimensional phononic crystals, which are composed of arbitrarily shaped cylinders embedded in a solid host medium. To find the eigenvalues(eigenfrequencies) of the problem, besides the sources used to expand the wave fields, an extra monopole source is introduced which acts as the external excitation. By varying the excitation frequency, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and the boundary of the irreducible first Brillouin zone(FBZ), the band structures can be obtained. Some typical numerical examples with different acoustic impedance ratios and with inclusions of various shapes are presented to validate the proposed method.展开更多
A new general formalism for determining the electric multipole polarizabilities of quantum (atomic and nuclear) bound systems based on the use of the transition matrix in momentum space has been developed. As distinct...A new general formalism for determining the electric multipole polarizabilities of quantum (atomic and nuclear) bound systems based on the use of the transition matrix in momentum space has been developed. As distinct from the conventional approach with the application of the spectral expansion of the total Green’s function, our approach does not require preliminary determination of the entire unperturbated spectrum;instead, it makes possible to calculate the polarizability of a few-body bound complex directly based on solving integral equations for the wave function of the ground bound state and the transition matrix at negative energy, both of them being real functions of momenta. A formula for the multipole polarizabilities of a two-body bound complex formed by a central interaction potential has been derived and studied. To test, the developed t-matrix formalism has been applied to the calculation of the dipole, quadrupole and octupole polarizabilities of the hydrogen atom.展开更多
In this paper,we establish the exponential convergence theory for the multipole and local expansions,shifting and translation operators for the Green's function of 3-dimensional Laplace equation in layered media.A...In this paper,we establish the exponential convergence theory for the multipole and local expansions,shifting and translation operators for the Green's function of 3-dimensional Laplace equation in layered media.An immediate application of the theory is to ensure the exponential convergence of the FMM which has been shown by the numerical results reported in[27].As the Green's function in layered media consists of free space and reaction field components and the theory for the free space components is well known,this paper will focus on the analysis for the reaction components.We first prove that the density functions in the integral representations of the reaction components are analytic and bounded in the right half complex wave number plane.Then,by using the Cagniard-de Hoop transform and contour deformations,estimates for the remainder terms of the truncated expansions are given,and,as a result,the exponential convergence for the expansions and translation operators is proven.展开更多
In this paper,we develop an efcient and accurate procedure of electromagnetic multipole decomposition by using the Lebedev and Gaussian quadrature methods to perform the numerical integration.Firstly,we briefy review ...In this paper,we develop an efcient and accurate procedure of electromagnetic multipole decomposition by using the Lebedev and Gaussian quadrature methods to perform the numerical integration.Firstly,we briefy review the principles of multipole decomposition,highlighting two numerical projection methods including surface and volume integration.Secondly,we discuss the Lebedev and Gaussian quadrature methods,provide a detailed recipe to select the quadrature points and the corresponding weighting factor,and illustrate the integration accuracy and numerical efciency(that is,with very few sampling points)using a unit sphere surface and regular tetrahedron.In the demonstrations of an isotropic dielectric nanosphere,a symmetric scatterer,and an anisotropic nanosphere,we perform multipole decomposition and validate our numerical projection procedure.The obtained results from our procedure are all consistent with those from Mie theory,symmetry constraints,and fnite element simulations.展开更多
It is a major challenge for the airframe-inlet design of modern combat aircrafts,as the flow and electromagnetic wave propagation in the inlet of stealth aircraft are very complex.In this study,an aerodynamic/stealth ...It is a major challenge for the airframe-inlet design of modern combat aircrafts,as the flow and electromagnetic wave propagation in the inlet of stealth aircraft are very complex.In this study,an aerodynamic/stealth optimization design method for an S-duct inlet is proposed.The upwind scheme is introduced to the aerodynamic adjoint equation to resolve the shock wave and flow separation.The multilevel fast multipole algorithm(MLFMA)is utilized for the stealth adjoint equation.A dorsal S-duct inlet of flying wing layout is optimized to improve the aerodynamic and stealth characteristics.Both the aerodynamic and stealth characteristics of the inlet are effectively improved.Finally,the optimization results are analyzed,and it shows that the main contradiction between aerodynamic characteristics and stealth characteristics is the centerline and crosssectional area.The S-duct is smoothed,and the cross-sectional area is increased to improve the aerodynamic characteristics,while it is completely opposite for the stealth design.The radar cross section(RCS)is reduced by phase cancelation for low frequency conditions.The method is suitable for the aerodynamic/stealth design of the aircraft airframe-inlet system.展开更多
A fast multipole boundary element method(FMBEM)is developed for the analysis of 2D linear viscoelastic composites with imperfect viscoelastic interfaces.The transformed fast multipole formulations are established usin...A fast multipole boundary element method(FMBEM)is developed for the analysis of 2D linear viscoelastic composites with imperfect viscoelastic interfaces.The transformed fast multipole formulations are established using the time domain method. To simulate the viscoelastic behavior of imperfect interfaces that are frequently encountered in practice,the Kelvin type model is introduced.The FMBEM is further improved by incorporating naturally the interaction among inclusions as well as eliminating the phenomenon of material penetration.Since all the integrals are evaluated analytically,high accuracy and fast convergence of the numerical scheme are obtained.Several numerical examples,including planar viscoelastic composites with a single inclusion or randomly distributed multi-inclusions are presented.The numerical results are compared with the developed analytical solutions,which illustrates that the proposed FMBEM is very efficient in determining the macroscopic viscoelastic behavior of the particle-reinforced composites with the presence of imperfect interfaces.The laboratory measurements of the mixture creep compliance of asphalt concrete are also compared with the prediction by the developed model.展开更多
The surface electric field analysis of the converter valve shield system is a large-scale electrostatic field problem, which is difficult to analyse. The fast multipole boundary element method(FMBEM), which is suitabl...The surface electric field analysis of the converter valve shield system is a large-scale electrostatic field problem, which is difficult to analyse. The fast multipole boundary element method(FMBEM), which is suitable for solving large-scale problems,can accelerate the computation speed and conserve memory. However, the coefficient matrix implicitly formed by using the FMBEM is sometimes ill-conditioned, especially for large-scale problems; thus, the convergence of iteration is poor. In this paper, a fast solver is proposed to improve efficiency. First, an adaptive GMRES(m) with variant restart parameter is adjusted for the Galerkin FMBEM. In addition, the sparse approximate inverse preconditioner is improved, and a new sparsity pattern is proposed for the multiscale problem derived from the converter valve shield system. The numerical results show that the accuracy can meet the engineering requirements compared with the finite element method. Compared with other solvers and preconditioners, the algorithm can achieve a satisfactory convergence rate and reduce the computation time. In addition, a single bridge shield system of ±160 kV converter valve is successfully analysed using the proposed method.展开更多
As a substantial part of the intermolecular forces, the electrostatic energy plays an important role in the formations of hydrogen-bonded and charge-transfer complexes and the properties of bio-and pharmic molecules. ...As a substantial part of the intermolecular forces, the electrostatic energy plays an important role in the formations of hydrogen-bonded and charge-transfer complexes and the properties of bio-and pharmic molecules. Among the various atomic parameter methods to calculate the electrostatic energy, the potential-derived atomic charge method (abbreviated PDAC) seems fruitful and is being paid great attention展开更多
The suitability of calculating atomic multipole moments from AM1 wave functions by cumulative potential-derived method has been investigated. It is shown that this method has a faster convergence of the fitting proces...The suitability of calculating atomic multipole moments from AM1 wave functions by cumulative potential-derived method has been investigated. It is shown that this method has a faster convergence of the fitting process and gives a better description of the charge distribution than the original PD method. Atomic charges obtained in this way are of comparable quality with 6-31G. data and the calculated dipole moments are closer to the experimental data than the values computed directly from the AM1 charges. The results demonstrate that the atomic multipole moments higher than monopole moment can be used to supplement the atomic charge to obtain a more accurate description of charge distribution. For the sake of comparison, both the Williams fitting potential surface and the Connolly one are used in the calculation.展开更多
Ⅰ. INTERMOLECULAR INTERACTIONS AND ATOMIC MULTIPOLE DISTRIBUTIONSThe intermolecular electrostatic interaction between the charges in two interacting molecules plays an important role in intermolecular interactions, e...Ⅰ. INTERMOLECULAR INTERACTIONS AND ATOMIC MULTIPOLE DISTRIBUTIONSThe intermolecular electrostatic interaction between the charges in two interacting molecules plays an important role in intermolecular interactions, especially in hydrogen-bonded complexes and charge-transfer complexes. Charge distribution in a molecule can be inter-展开更多
The Buckingham expansion is important for understanding molecular multipoles and(hyper)polarizabilities.In this study,we give a complete derivation of the Buckingham expansion in the traced form using successive Taylo...The Buckingham expansion is important for understanding molecular multipoles and(hyper)polarizabilities.In this study,we give a complete derivation of the Buckingham expansion in the traced form using successive Taylor series.Based on the derivation results,a general Buckingham expansion in the traced form is proposed,from which highly accurate numerical calculations using the finite field method can be achieved.The transformations from the traced multipoles and multipole-multipole polarizabilities to the corresponding traceless counterparts are realized with an auxiliary traced electric field gradient.The applications of thefinite field method in this study show good agreements with previous theoretical calculations and experimental measurements.展开更多
The Unsteady Vortex Lattice Method(UVLM) is a medium-fidelity aerodynamic tool that has been widely used in aeroelasticity and flight dynamics simulations. The most timeconsuming step is the evaluation of the induced ...The Unsteady Vortex Lattice Method(UVLM) is a medium-fidelity aerodynamic tool that has been widely used in aeroelasticity and flight dynamics simulations. The most timeconsuming step is the evaluation of the induced velocity. Supposing that the number of bound and wake lattices is N and the computational cost is O (N2), we present an OeNT Dipole Panel Fast Multipole Method(DPFMM) for the rapid evaluation of the induced velocity in UVLM. The multipole expansion coefficients of a quadrilateral dipole panel have been derived in spherical coordinates, whose accuracy is the same as that of the Biot-Savart kernel at the same truncation degree P.Two methods(the loosening method and the shrinking method) are proposed and tested for space partitioning volumetric panels. Compared with FMM for vortex filaments(with three harmonics),DPFMM is approximately two times faster for N2 [103,106]. The simulation time of a multirotor(N~104) is reduced from 100 min(with unaccelerated direct solver) to 2 min(with DPFMM).展开更多
We present a fast iterative solver for scattering problems in 2D,where a penetrable object with compact support is considered.By representing the scattered field as a volume potential in terms of the Green’s function...We present a fast iterative solver for scattering problems in 2D,where a penetrable object with compact support is considered.By representing the scattered field as a volume potential in terms of the Green’s function,we arrive at the Lippmann-Schwinger equation in integral form,which is then discretized using an appropriate quadrature technique.The discretized linear system is then solved using an iterative solver accelerated by Directional Algebraic Fast Multipole Method(DAFMM).The DAFMM presented here relies on the directional admissibility condition of the 2D Helmholtz kernel[1],and the construction of low-rank factorizations of the appropriate low-rank matrix sub-blocks is based on our new Nested Cross Approximation(NCA)[2].The advantage of the NCA described in[2]is that the search space of so-called far-field pivots is smaller than that of the existing NCAs[3,4].Another significant contribution of this work is the use of HODLR based direct solver[5]as a preconditioner to further accelerate the iterative solver.In one of our numerical experiments,the iterative solver does not converge without a preconditioner.We show that the HODLR preconditioner is capable of solving problems that the iterative solver can not.Another noteworthy contribution of this article is that we perform a comparative study of the HODLR based fast direct solver,DAFMMbased fast iterative solver,and HODLR preconditioned DAFMM based fast iterative solver for the discretized Lippmann-Schwinger problem.To the best of our knowledge,this work is one of the first to provide a systematic study and comparison of these different solvers for various problem sizes and contrast functions.In the spirit of reproducible computational science,the implementation of the algorithms developed in this article is made available at https://github.com/vaishna77/Lippmann_Schwinger_Solver.展开更多
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
基金Project supported by the National Natural Science Foundation of China (Grant No.42074139)the Natural Science Foundation of Jilin Province,China (Grant No.20210101140JC)。
文摘In-situ stress is a common stress in the exploration and development of oil reservoirs. Therefore, it is of great significance to study the propagation characteristics of borehole acoustic waves in fluid-saturated porous media under stress.Based on the acoustoelastic theory of fluid-saturated porous media, the field equation of fluid-saturated porous media under the conditions of confining pressure and pore pressure and the acoustic field formula of multipole source excitation in open hole are given. The influences of pore pressure and confining pressure on guided waves of multipole borehole acoustic field in fluid-saturated porous media are investigated. The numerical results show that the phase velocity and excitation intensity of guided wave increase significantly under the confining pressure. For a given confining pressure, the phase velocity of the guided wave decreases with pore pressure increasing. The excitation intensity of guided wave increases at low frequency and then decreases at high frequency with pore pressure increasing, except for that of Stoneley wave which decreases in the whole frequency range. These results will help us get an insight into the influences of confining pressure and pore pressure on the acoustic field of multipole source in borehole around fluid-saturated porous media.
基金supported by the National Natural Science Foundation of China (11172291)the National Science Foundation for Post-doctoral Scientists of China (2012M510162)the Fundamental Research Funds for the Central Universities (KB2090050024)
文摘This paper presents a novel wideband fast multipole boundary element approach to 3D half-space/planesymmetric acoustic wave problems.The half-space fundamental solution is employed in the boundary integral equations so that the tree structure required in the fast multipole algorithm is constructed for the boundary elements in the real domain only.Moreover,a set of symmetric relations between the multipole expansion coefficients of the real and image domains are derived,and the half-space fundamental solution is modified for the purpose of applying such relations to avoid calculating,translating and saving the multipole/local expansion coefficients of the image domain.The wideband adaptive multilevel fast multipole algorithm associated with the iterative solver GMRES is employed so that the present method is accurate and efficient for both lowand high-frequency acoustic wave problems.As for exterior acoustic problems,the Burton-Miller method is adopted to tackle the fictitious eigenfrequency problem involved in the conventional boundary integral equation method.Details on the implementation of the present method are described,and numerical examples are given to demonstrate its accuracy and efficiency.
文摘Higher electric multipole moments for the ground-state electronic configuration of some polyatomicmolecules, i.e. CH4, NH3, H2O, were calculated from SCF-HFR wavefunctions using Slater-type orbital basis sets.The calculated results for electric multipole moments of these molecules are in good agreement with the theoretical andexperimental ones.
文摘A 16-pole superconducting multipole wiggler with a large gap of 68 mm was designed and fabricated to serve as a multipole wiggler for HEPS-TF.The wiggler consists of 16 pairs of NbTi superconducting coils with a period length of 170 mm,and its maximum peak field is 2.6 Tesla.In magnet design,magnet poles were optimized.Furthermore,the Lorentz force on the coils and electromagnetic force between the upper and lower halves were computed and analyzed along with the stored energy and inductance at different currents.To enhance the critical current of the magnet coil,all the pole coils selected for the magnet exhibited excellent performance,and appropriate prestress derived from the coil force analysis was applied to the pole coils during magnet assembly.The entire magnet structure was immersed in 4.2-K liquid helium in the cryostat cooled solely by four two-stage cryocoolers,and the performance test of the superconducting wiggler was appropriately completed.Based on the measured results,the first and second field integrals on the axis of the superconducting wiggler were significantly improved at different field levels after the compensation of the corrector coils.Subsequently,the wiggler was successfully installed in the storage ring of BEPCII operation with beams.
基金Project supported by the National Natural Science Foundation of China(No.10632020)the German Research Foundation(Nos.ZH 15/11-1 and ZH 15/16-1)+1 种基金the International Bureau of the German Federal Ministry of Education and Research(No.CHN 11/045)the National Basic Research Program of China(No.2010CB732104)
文摘A numerical method, the so-called multiple monopole(MMoP) method,based on the generalized multipole technique(GMT) is proposed to calculate the band structures of in-plane waves in two-dimensional phononic crystals, which are composed of arbitrarily shaped cylinders embedded in a solid host medium. To find the eigenvalues(eigenfrequencies) of the problem, besides the sources used to expand the wave fields, an extra monopole source is introduced which acts as the external excitation. By varying the excitation frequency, the eigenvalues can be localized as the extreme points of an appropriately chosen function. By sweeping the frequency range of interest and the boundary of the irreducible first Brillouin zone(FBZ), the band structures can be obtained. Some typical numerical examples with different acoustic impedance ratios and with inclusions of various shapes are presented to validate the proposed method.
文摘A new general formalism for determining the electric multipole polarizabilities of quantum (atomic and nuclear) bound systems based on the use of the transition matrix in momentum space has been developed. As distinct from the conventional approach with the application of the spectral expansion of the total Green’s function, our approach does not require preliminary determination of the entire unperturbated spectrum;instead, it makes possible to calculate the polarizability of a few-body bound complex directly based on solving integral equations for the wave function of the ground bound state and the transition matrix at negative energy, both of them being real functions of momenta. A formula for the multipole polarizabilities of a two-body bound complex formed by a central interaction potential has been derived and studied. To test, the developed t-matrix formalism has been applied to the calculation of the dipole, quadrupole and octupole polarizabilities of the hydrogen atom.
基金supported by the US National Science Foundation (Grant No.DMS-1950471)the US Army Research Office (Grant No.W911NF-17-1-0368)partially supported by NSFC (grant Nos.12201603 and 12022104)。
文摘In this paper,we establish the exponential convergence theory for the multipole and local expansions,shifting and translation operators for the Green's function of 3-dimensional Laplace equation in layered media.An immediate application of the theory is to ensure the exponential convergence of the FMM which has been shown by the numerical results reported in[27].As the Green's function in layered media consists of free space and reaction field components and the theory for the free space components is well known,this paper will focus on the analysis for the reaction components.We first prove that the density functions in the integral representations of the reaction components are analytic and bounded in the right half complex wave number plane.Then,by using the Cagniard-de Hoop transform and contour deformations,estimates for the remainder terms of the truncated expansions are given,and,as a result,the exponential convergence for the expansions and translation operators is proven.
基金funded by the National Key Research and Development Program of China(No.2021YFB2800303)Innovation Project of Optics Valley Laboratory,and the National Natural Science Foundation of China(Grant No.61405067).
文摘In this paper,we develop an efcient and accurate procedure of electromagnetic multipole decomposition by using the Lebedev and Gaussian quadrature methods to perform the numerical integration.Firstly,we briefy review the principles of multipole decomposition,highlighting two numerical projection methods including surface and volume integration.Secondly,we discuss the Lebedev and Gaussian quadrature methods,provide a detailed recipe to select the quadrature points and the corresponding weighting factor,and illustrate the integration accuracy and numerical efciency(that is,with very few sampling points)using a unit sphere surface and regular tetrahedron.In the demonstrations of an isotropic dielectric nanosphere,a symmetric scatterer,and an anisotropic nanosphere,we perform multipole decomposition and validate our numerical projection procedure.The obtained results from our procedure are all consistent with those from Mie theory,symmetry constraints,and fnite element simulations.
文摘It is a major challenge for the airframe-inlet design of modern combat aircrafts,as the flow and electromagnetic wave propagation in the inlet of stealth aircraft are very complex.In this study,an aerodynamic/stealth optimization design method for an S-duct inlet is proposed.The upwind scheme is introduced to the aerodynamic adjoint equation to resolve the shock wave and flow separation.The multilevel fast multipole algorithm(MLFMA)is utilized for the stealth adjoint equation.A dorsal S-duct inlet of flying wing layout is optimized to improve the aerodynamic and stealth characteristics.Both the aerodynamic and stealth characteristics of the inlet are effectively improved.Finally,the optimization results are analyzed,and it shows that the main contradiction between aerodynamic characteristics and stealth characteristics is the centerline and crosssectional area.The S-duct is smoothed,and the cross-sectional area is increased to improve the aerodynamic characteristics,while it is completely opposite for the stealth design.The radar cross section(RCS)is reduced by phase cancelation for low frequency conditions.The method is suitable for the aerodynamic/stealth design of the aircraft airframe-inlet system.
基金supported by the National Natural Science Foundation of China(Grant No.10725210)the National Basic Research Program of China(Grant No.2009CB623200)
文摘A fast multipole boundary element method(FMBEM)is developed for the analysis of 2D linear viscoelastic composites with imperfect viscoelastic interfaces.The transformed fast multipole formulations are established using the time domain method. To simulate the viscoelastic behavior of imperfect interfaces that are frequently encountered in practice,the Kelvin type model is introduced.The FMBEM is further improved by incorporating naturally the interaction among inclusions as well as eliminating the phenomenon of material penetration.Since all the integrals are evaluated analytically,high accuracy and fast convergence of the numerical scheme are obtained.Several numerical examples,including planar viscoelastic composites with a single inclusion or randomly distributed multi-inclusions are presented.The numerical results are compared with the developed analytical solutions,which illustrates that the proposed FMBEM is very efficient in determining the macroscopic viscoelastic behavior of the particle-reinforced composites with the presence of imperfect interfaces.The laboratory measurements of the mixture creep compliance of asphalt concrete are also compared with the prediction by the developed model.
基金supported by the Fundamental Research Funds for the Central Universities(Grant No.2017XS006)
文摘The surface electric field analysis of the converter valve shield system is a large-scale electrostatic field problem, which is difficult to analyse. The fast multipole boundary element method(FMBEM), which is suitable for solving large-scale problems,can accelerate the computation speed and conserve memory. However, the coefficient matrix implicitly formed by using the FMBEM is sometimes ill-conditioned, especially for large-scale problems; thus, the convergence of iteration is poor. In this paper, a fast solver is proposed to improve efficiency. First, an adaptive GMRES(m) with variant restart parameter is adjusted for the Galerkin FMBEM. In addition, the sparse approximate inverse preconditioner is improved, and a new sparsity pattern is proposed for the multiscale problem derived from the converter valve shield system. The numerical results show that the accuracy can meet the engineering requirements compared with the finite element method. Compared with other solvers and preconditioners, the algorithm can achieve a satisfactory convergence rate and reduce the computation time. In addition, a single bridge shield system of ±160 kV converter valve is successfully analysed using the proposed method.
基金Project supported by the National Laboratory on the Structure Chemistry of Stable and Unstable Species
文摘As a substantial part of the intermolecular forces, the electrostatic energy plays an important role in the formations of hydrogen-bonded and charge-transfer complexes and the properties of bio-and pharmic molecules. Among the various atomic parameter methods to calculate the electrostatic energy, the potential-derived atomic charge method (abbreviated PDAC) seems fruitful and is being paid great attention
文摘The suitability of calculating atomic multipole moments from AM1 wave functions by cumulative potential-derived method has been investigated. It is shown that this method has a faster convergence of the fitting process and gives a better description of the charge distribution than the original PD method. Atomic charges obtained in this way are of comparable quality with 6-31G. data and the calculated dipole moments are closer to the experimental data than the values computed directly from the AM1 charges. The results demonstrate that the atomic multipole moments higher than monopole moment can be used to supplement the atomic charge to obtain a more accurate description of charge distribution. For the sake of comparison, both the Williams fitting potential surface and the Connolly one are used in the calculation.
基金Project supported by the National Natural Science Foundation of China.
文摘Ⅰ. INTERMOLECULAR INTERACTIONS AND ATOMIC MULTIPOLE DISTRIBUTIONSThe intermolecular electrostatic interaction between the charges in two interacting molecules plays an important role in intermolecular interactions, especially in hydrogen-bonded complexes and charge-transfer complexes. Charge distribution in a molecule can be inter-
基金the National Natural Science Foundation of China(Grant Nos.21573112 and 21421001)。
文摘The Buckingham expansion is important for understanding molecular multipoles and(hyper)polarizabilities.In this study,we give a complete derivation of the Buckingham expansion in the traced form using successive Taylor series.Based on the derivation results,a general Buckingham expansion in the traced form is proposed,from which highly accurate numerical calculations using the finite field method can be achieved.The transformations from the traced multipoles and multipole-multipole polarizabilities to the corresponding traceless counterparts are realized with an auxiliary traced electric field gradient.The applications of thefinite field method in this study show good agreements with previous theoretical calculations and experimental measurements.
文摘The Unsteady Vortex Lattice Method(UVLM) is a medium-fidelity aerodynamic tool that has been widely used in aeroelasticity and flight dynamics simulations. The most timeconsuming step is the evaluation of the induced velocity. Supposing that the number of bound and wake lattices is N and the computational cost is O (N2), we present an OeNT Dipole Panel Fast Multipole Method(DPFMM) for the rapid evaluation of the induced velocity in UVLM. The multipole expansion coefficients of a quadrilateral dipole panel have been derived in spherical coordinates, whose accuracy is the same as that of the Biot-Savart kernel at the same truncation degree P.Two methods(the loosening method and the shrinking method) are proposed and tested for space partitioning volumetric panels. Compared with FMM for vortex filaments(with three harmonics),DPFMM is approximately two times faster for N2 [103,106]. The simulation time of a multirotor(N~104) is reduced from 100 min(with unaccelerated direct solver) to 2 min(with DPFMM).
基金the support of Women Leading IITM(India)2022 in Mathematics(SB22230053MAIITM008880)the support of Young Scientist Research Award from Board of Research in Nuclear Sciences,Department of Atomic Energy,India(No.34/20/03/2017-BRNS/34278)MATRICS grant from Science and Engineering Research Board,India(Sanction number:MTR/2019/001241).
文摘We present a fast iterative solver for scattering problems in 2D,where a penetrable object with compact support is considered.By representing the scattered field as a volume potential in terms of the Green’s function,we arrive at the Lippmann-Schwinger equation in integral form,which is then discretized using an appropriate quadrature technique.The discretized linear system is then solved using an iterative solver accelerated by Directional Algebraic Fast Multipole Method(DAFMM).The DAFMM presented here relies on the directional admissibility condition of the 2D Helmholtz kernel[1],and the construction of low-rank factorizations of the appropriate low-rank matrix sub-blocks is based on our new Nested Cross Approximation(NCA)[2].The advantage of the NCA described in[2]is that the search space of so-called far-field pivots is smaller than that of the existing NCAs[3,4].Another significant contribution of this work is the use of HODLR based direct solver[5]as a preconditioner to further accelerate the iterative solver.In one of our numerical experiments,the iterative solver does not converge without a preconditioner.We show that the HODLR preconditioner is capable of solving problems that the iterative solver can not.Another noteworthy contribution of this article is that we perform a comparative study of the HODLR based fast direct solver,DAFMMbased fast iterative solver,and HODLR preconditioned DAFMM based fast iterative solver for the discretized Lippmann-Schwinger problem.To the best of our knowledge,this work is one of the first to provide a systematic study and comparison of these different solvers for various problem sizes and contrast functions.In the spirit of reproducible computational science,the implementation of the algorithms developed in this article is made available at https://github.com/vaishna77/Lippmann_Schwinger_Solver.
基金supported by NSF,DOE,HHMI,and NIH(B.Z./X.S./N.P.:NSF 0905164,B.Z./J.H.:NSF 0811130 and NSF 0905473,J.A.M.:NSF MCB1020765 and NIH GM31749)the NSF Center of Theoretical Biological Physics(CTBP)partially funded by the Chinese Academy of Sciences,the State Key Laboratory of Scientific/Engineering Computing,and the China NSF(NSFC1097218).
文摘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.
