Numerical Investigations on the Resonance Errors of Multiscale Discontinuous Galerkin Methods for One-Dimensional Stationary Schrödinger Equation

In this paper,numerical experiments are carried out to investigate the impact of penalty parameters in the numerical traces on the resonance errors of high-order multiscale discontinuous Galerkin(DG)methods(Dong et al.in J Sci Comput 66:321–345,2016;Dong and Wang in J Comput Appl Math 380:1–11,2020)for a one-dimensional stationary Schrödinger equation.Previous work showed that penalty parameters were required to be positive in error analysis,but the methods with zero penalty parameters worked fine in numerical simulations on coarse meshes.In this work,by performing extensive numerical experiments,we discover that zero penalty parameters lead to resonance errors in the multiscale DG methods,and taking positive penalty parameters can effectively reduce resonance errors and make the matrix in the global linear system have better condition numbers.

COMPUTATIONAL MULTISCALE METHODS FOR LINEAR HETEROGENEOUS POROELASTICITY

We consider a strongly heterogeneous medium saturated by an incompressible viscous fluid as it appears in geomechanical modeling.This poroelasticity problem suffers from rapidly oscillating material parameters,which calls for a thorough numerical treatment.In this paper,we propose a method based on the local orthogonal decomposition technique and motivated by a similar approach used for linear thermoelasticity.Therein,local corrector problems are constructed in line with the static equations,whereas we propose to consider the full system.This allows to benefit from the given saddle point structure and results in two decoupled corrector problems for the displacement and the pressure.We prove the optimal first-order convergence of this method and verify the result by numerical experiments.

TWO-LEVEL MULTISCALE FINITE ELEMENT METHODS FOR THE STEADY NAVIER-STOKES PROBLEM

In this article, on the basis of two-level discretizations and multiscale finite element method, two kinds of finite element algorithms for steady Navier-Stokes problem are presented and discussed. The main technique is first to use a standard finite element discretization on a coarse mesh to approximate low frequencies, then to apply the simple and Newton scheme to linearize discretizations on a fine grid. At this process, multiscale finite element method as a stabilized method deals with the lowest equal-order finite element pairs not satisfying the inf-sup condition. Under the uniqueness condition, error analyses for both algorithms are given. Numerical results are reported to demonstrate the effectiveness of the simple and Newton scheme.

A Dimension-Splitting Variational Multiscale Element-Free Galerkin Method for Three-Dimensional Singularly Perturbed Convection-Diffusion Problems

By introducing the dimensional splitting(DS)method into the multiscale interpolating element-free Galerkin(VMIEFG)method,a dimension-splitting multiscale interpolating element-free Galerkin(DS-VMIEFG)method is proposed for three-dimensional(3D)singular perturbed convection-diffusion(SPCD)problems.In the DSVMIEFG method,the 3D problem is decomposed into a series of 2D problems by the DS method,and the discrete equations on the 2D splitting surface are obtained by the VMIEFG method.The improved interpolation-type moving least squares(IIMLS)method is used to construct shape functions in the weak form and to combine 2D discrete equations into a global system of discrete equations for the three-dimensional SPCD problems.The solved numerical example verifies the effectiveness of the method in this paper for the 3D SPCD problems.The numerical solution will gradually converge to the analytical solution with the increase in the number of nodes.For extremely small singular diffusion coefficients,the numerical solution will avoid numerical oscillation and has high computational stability.

Fast Multiscale Collocation Methods for a Class of Singular Integral Equations

This paper develops fast multiscale collocation methods for a class of Fredholm integral equations of the second kind with singular kernels. A truncation strategy for the coefficient matrix of the corresponding discrete system is proposed, which forms a basis for fast algorithms. The convergence, stability and computational complexity of these algorithms are analyzed.

A Variational Multiscale Method for Particle Dispersion Modeling in the Atmosphere

A LES model is proposed to predict the dispersion of particles in the atmosphere in the context of Chemical,Biological,Radiological and Nuclear(CBRN)applications.The code relies on the Finite Element Method(FEM)for both the fluid and the dispersed solid phases.Starting from the Navier-Stokes equations and a general description of the FEM strategy,the Streamline Upwind Petrov-Galerkin(SUPG)method is formulated putting some emphasis on the related assembly matrix and stabilization coefficients.Then,the Variational Multiscale Method(VMS)is presented together with a detailed illustration of its algorithm and hierarchy of computational steps.It is demonstrated that the VMS can be considered as a more general version of the SUPG method.The final part of the work is used to assess the reliability of the implemented predictor/multicorrector solution strategy.

Extended multiscale finite element method for mechanical analysis of heterogeneous materials

An extended multiscale finite element method （EMsFEM） is developed for solving the mechanical problems of heterogeneous materials in elasticity.The underlying idea of the method is to construct numerically the multiscale base functions to capture the small-scale features of the coarse elements in the multiscale finite element analysis.On the basis of our existing work for periodic truss materials, the construction methods of the base functions for continuum heterogeneous materials are systematically introduced. Numerical experiments show that the choice of boundary conditions for the construction of the base functions has a big influence on the accuracy of the multiscale solutions, thus,different kinds of boundary conditions are proposed. The efficiency and accuracy of the developed method are validated and the results with different boundary conditions are verified through extensive numerical examples with both periodic and random heterogeneous micro-structures.Also, a consistency test of the method is performed numerically. The results show that the EMsFEM can effectively obtain the macro response of the heterogeneous structures as well as the response in micro-scale,especially under the periodic boundary conditions.

Adaptive Multiscale Method for Two-dimensional Nanoscale Adhesive Contacts

There are two separate traditional approaches to model contact problems: continuum and atomistic theory. Continuum theory is successfully used in many domains, but when the scale of the model comes to nanometer, continuum approximation meets challenges. Atomistic theory can catch the detailed behaviors of an individual atom by using molecular dynamics (MD) or quantum mechanics, although accurately, it is usually time-consuming. A multiscale method coupled MD and finite element (FE) is presented. To mesh the FE region automatically, an adaptive method based on the strain energy gradient is introduced to the multiscale method to constitute an adaptive multiscale method. Utilizing the proposed method, adhesive contacts between a rigid cylinder and an elastic substrate are studied, and the results are compared with full MD simulations. The process of FE meshes refinement shows that adaptive multiscale method can make FE mesh generation more flexible. Comparison of the displacements of boundary atoms in the overlap region with the results from full MD simulations indicates that adaptive multiscale method can transfer displacements effectively. Displacements of atoms and FE nodes on the center line of the multiscale model agree well with that of atoms in full MD simulations, which shows the continuity in the overlap region. Furthermore, the Von Mises stress contours and contact force distributions in the contact region are almost same as full MD simulations. The method presented combines multiscale method and adaptive technique, and can provide a more effective way to multiscale method and to the investigation on nanoscale contact problems.

Multiscale Analysis on Two-dimensional Nanoscale Adhesive Contacts

Nanoscale adhesive contacts play a key role in micro/nano-electro-mechanical systems as the dimension of the components come to nanometer.Experimental studies on nanoscale adhesive contacts are limited by some uncertain factors and the cost of experiments is too high.Besides,nanoscale textured surfaces are difficult to process and nanoscale adhesive contacts of textured surfaces are still lack of investigation.By using multiscale method,which couples molecular dynamics simulation and finite element method,two-dimensional nanoscale adhesive contacts between a rigid cylindrical tip and an elastic substrate are investigated.For the contacts between the rigid cylindrical tip and smooth surface,Von Mises stress distributions,the maximum Von Mises stresses,and contact forces are compared for different radii to show the size effects and adhesive effects.The phenomena of hysteresis are observed and more obvious as the radii of the tip increase.The influences of indentation depth and indentation speed are also discussed.Then two series of textured surfaces are employed,and the influences of the texture asperity shape,asperity height,and asperity spacing on contact forces are studied.The contact forces comparisons show that textured surfaces can reduce contact forces effectively in the range of the two series.Contact forces of textured surfaces increase as the asperity heights increase,and textured surfaces with smaller asperity spacing will get higher contact forces.Contact forces may be controlled through textured surfaces in the future.The obtained results will help to improve contact condition and provide theory basis for texture design.

THE TWO-LEVEL STABILIZED FINITE ELEMENT METHOD BASED ON MULTISCALE ENRICHMENT FOR THE STOKES EIGENVALUE PROBLEM

In this paper,we first propose a new stabilized finite element method for the Stokes eigenvalue problem.This new method is based on multiscale enrichment,and is derived from the Stokes eigenvalue problem itself.The convergence of this new stabilized method is proved and the optimal priori error estimates for the eigenfunctions and eigenvalues are also obtained.Moreover,we combine this new stabilized finite element method with the two-level method to give a new two-level stabilized finite element method for the Stokes eigenvalue problem.Furthermore,we have proved a priori error estimates for this new two-level stabilized method.Finally,numerical examples confirm our theoretical analysis and validate the high effectiveness of the new methods.

Modeling hydrogen exchange of proteins by a multiscale method

We proposed a practical way for mapping the results of coarse-grained molecular simulations to the observables in hydrogen change experiments.By combining an atomic-interaction based coarse-grained model with an all-atom structure reconstruction algorithm,we reproduced the experimental hydrogen exchange data with reasonable accuracy using molecular dynamics simulations.We also showed that the coarse-grained model can be further improved by imposing experimental restraints from hydrogen exchange data via an iterative optimization strategy.These results suggest that it is feasible to develop an integrative molecular simulation scheme by incorporating the hydrogen exchange data into the coarse-grained molecular dynamics simulations and therefore help to overcome the accuracy bottleneck of coarse-grained models.

A wavelet multiscale method for inversion of Maxwell equations

This paper is concerned with estimation of electrical conductivity in Maxwell equations. The primary difficulty lies in the presence of numerous local minima in the objective functional. A wavelet multiscale method is introduced and applied to the inversion of Maxwell equations. The inverse problem is decomposed into multiple scales with wavelet transform, and hence the original problem is reformulated to a set of sub-inverse problems corresponding to different scales, which can be solved successively according to the size of scale from the shortest to the longest. The stable and fast regularized Gauss-Newton method is applied to each scale. Numerical results show that the proposed method is effective, especially in terms of wide convergence, computational efficiency and precision.

A multiscale Galerkin method for the hypersingular integral equation reduced by the harmonic equation

The aim of this paper is to investigate the numerical solution of the hypersingular integral equation reduced by the harmonic equation. First, we transform the hypersingular integral equation into 2π-periodic hypersingular integral equation with the map x=cot（θ/2）. Second, we initiate the study of the multiscale Galerkin method for the 2π-periodic hypersingular integral equation. The trigonometric wavelets are used as trial functions. Consequently, the 2j＋1 × 2j＋1 stiffness matrix Kj can be partitioned j×j block matrices. Furthermore, these block matrices are zeros except main diagonal block matrices. These main diagonal block matrices are symmetrical and circulant matrices, and hence the solution of the associated linear algebraic system can be solved with the fast Fourier transform and the inverse fast Fourier transform instead of the inverse matrix. Finally, we provide several numerical examples to demonstrate our method has good accuracy even though the exact solutions are multi-peak and almost singular.

A Multiscale Multilevel Monte Carlo Method for Multiscale Elliptic PDEs with Random Coefficients

We propose a multiscale multilevel Monte Carlo(MsMLMC)method to solve multiscale elliptic PDEs with random coefficients in the multi-query setting.Our method consists of offline and online stages.In the offline stage,we construct a small number of reduced basis functions within each coarse grid block,which can then be used to approximate the multiscale finite element basis functions.In the online stage,we can obtain the multiscale finite element basis very efficiently on a coarse grid by using the pre-computed multiscale basis.The MsMLMC method can be applied to multiscale RPDE starting with a relatively coarse grid,without requiring the coarsest grid to resolve the smallestscale of the solution.We have performed complexity analysis and shown that the MsMLMC offers considerable savings in solving multiscale elliptic PDEs with random coefficients.Moreover,we provide convergence analysis of the proposed method.Numerical results are presented to demonstrate the accuracy and efficiency of the proposed method for several multiscale stochastic problems without scale separation.

A flexible multiscale algorithm based on an improved smoothed particle hydrodynamics method for complex viscoelastic flows

Viscoelastic flows play an important role in numerous engineering fields,and the multiscale algorithms for simulating viscoelastic flows have received significant attention in order to deepen our understanding of the nonlinear dynamic behaviors of viscoelastic fluids.However,traditional grid-based multiscale methods are confined to simple viscoelastic flows with short relaxation time,and there is a lack of uniform multiscale scheme available for coupling different solvers in the simulations of viscoelastic fluids.In this paper,a universal multiscale method coupling an improved smoothed particle hydrodynamics(SPH)and multiscale universal interface(MUI)library is presented for viscoelastic flows.The proposed multiscale method builds on an improved SPH method and leverages the MUI library to facilitate the exchange of information among different solvers in the overlapping domain.We test the capability and flexibility of the presented multiscale method to deal with complex viscoelastic flows by solving different multiscale problems of viscoelastic flows.In the first example,the simulation of a viscoelastic Poiseuille flow is carried out by two coupled improved SPH methods with different spatial resolutions.The effects of exchanging different physical quantities on the numerical results in both the upper and lower domains are also investigated as well as the absolute errors in the overlapping domain.In the second example,the complex Wannier flow with different Weissenberg numbers is further simulated by two improved SPH methods and coupling the improved SPH method and the dissipative particle dynamics(DPD)method.The numerical results show that the physical quantities for viscoelastic flows obtained by the presented multiscale method are in consistence with those obtained by a single solver in the overlapping domain.Moreover,transferring different physical quantities has an important effect on the numerical results.

Exponentially Convergent Multiscale Finite Element Method

We provide a concise review of the exponentially convergent multiscale finite element method(ExpMsFEM)for efficient model reduction of PDEs in heterogeneous media without scale separation and in high-frequency wave propagation.The ExpMsFEM is built on the non-overlapped domain decomposition in the classical MsFEM while enriching the approximation space systematically to achieve a nearly exponential convergence rate regarding the number of basis functions.Unlike most generalizations of the MsFEM in the literature,the ExpMsFEM does not rely on any partition of unity functions.In general,it is necessary to use function representations dependent on the right-hand side to break the algebraic Kolmogorov n-width barrier to achieve exponential convergence.Indeed,there are online and offline parts in the function representation provided by the ExpMsFEM.The online part depends on the right-hand side locally and can be computed in parallel efficiently.The offline part contains basis functions that are used in the Galerkin method to assemble the stiffness matrix;they are all independent of the right-hand side,so the stiffness matrix can be used repeatedly in multi-query scenarios.

Multiscale Finite Element Method for Coupling Analysis of Heterogeneous Magneto-Electro-Elastic Structures in Thermal Environment

Magneto-electro-elastic (MEE) materials, a new type of composite intelligent materials, exhibit excellent multifield coupling effects. Due to the heterogeneity of the materials, it is challenging to use the traditional finite element method (FEM) for mechanical analysis. Additionally, the MEE materials are often in a complex service environment, especially under the influence of the thermal field with thermoelectric and thermomagnetic effects, which affect its mechanical properties. Therefore, this paper proposes the efficient multiscale computational method for the multifield coupling problem of heterogeneous MEE structures under the thermal environment. The method constructs a multi-physics field with numerical base functions (the displacement, electric potential, and magnetic potential multiscale base functions). It equates a single cell of heterogeneous MEE materials to a macroscopic unit and supplements the macroscopic model with a microscopic model. This allows the problem to be solved directly on a macroscopic scale. Finally, the numerical simulation results demonstrate that compared with the traditional FEM, the multiscale finite element method (MsFEM) can achieve the purpose of ensuring accuracy and reducing the degree of freedom, and significantly improving the calculation efficiency.

Friction Characteristics of Nanoscale Sliding Contacts between Multi-Asperity Tips and Textured Surfaces

Nanoscale sliding contacts of smooth surfaces or between a single asperity and a smooth surface have been widely investigated by molecular dynamics simulations, while there are few studies on the sliding contacts between two rough surfaces. Actually, the friction of two rough surfaces considering interactions between more asperities should be more realistic. By using multiscale method, friction characteristics of two dimensional nanoscale sliding contacts between rigid multi-asperity tips and elastic textured surfaces are investigated. Four nanoscale textured surfaces with different texture shapes are designed, and six multi-asperity tips composed of cylindrical asperities with different radii are used to slide on the textured surfaces. Friction forces are compared for different tips, and effects of the asperity radii on the friction characteristics are investigated. Average friction forces for all the cases are listed and compared, and effects of texture shapes of the textured surfaces are discussed. The results show that textured surface II has a better structure to reduce friction forces. The multi-asperity tips composed of asperities with R=20r0 （r0=0.227 7 nm） or R=30r0 get higher friction forces compared with other cases, and more atoms of the textured surfaces are taken away by these two tips, which are harmful to reduce friction or wear. For the case of R=10ro, friction forces are also high due to large contact areas, but the sliding processes are stable and few atoms are taken away by the tip. The proposed research considers interactions between more asperities to make the model approach to the real sliding contact problems. The results will help to vary or even control friction characteristics by textured surfaces, or provide references to the design of textured surfaces.

Two Dimensional Nanoscale Reciprocating Sliding Contacts of Textured Surfaces

Detailed behaviors of nanoscale textured surfaces during the reciprocating sliding contacts are still unknown although they are widely used in mechanical components to improve tribological characteristics. The current research of sliding contacts of textured surfaces mainly focuses on the experimental studies, while the cost is too high. Molecular dynamics（MD） simulation is widely used in the studies of nanoscale single-pass sliding contacts, but the CPU cost of MD simulation is also too high to simulate the reciprocating sliding contacts. In this paper, employing multiscale method which couples molecular dynamics simulation and finite element method, two dimensional nanoscale reciprocating sliding contacts of textured surfaces are investigated. Four textured surfaces with different texture shapes are designed, and a rigid cylindrical tip is used to slide on these textured surfaces. For different textured surfaces, average potential energies and average friction forces of the corresponding sliding processes are analyzed. The analyzing results show that ＂running-in＂ stages are different for each texture, and steady friction processes are discovered for textured surfaces II, III and IV. Texture shape and sliding direction play important roles in reciprocating sliding contacts, which influence average friction forces greatly. This research can help to design textured surfaces to improve tribological behaviors in nanoscale reciprocating sliding contacts.

Coupling of two-dimensional atomistic and continuum models for dynamic crack

A concurrent multiscale method of coupling atomistic and continuum models is presented in the two-dimensional system. The atomistic region is governed by molecular dynamics while the continuum region is represented by construct- ing the mass and stiffness matrix dependent on the coarsening of the grids, which ensures that they merge seamlessly. The low-pass phonon filter embedded in the handshaking region is utilized to effectively eliminate the spurious reflection of high-frequency phonons, while keeping the low-frequency phonons transparent. These schemes are demonstrated by numerically calculating the reflection and transmission coefficient, and by the further application of dynamic crack propa- gation subjected to mode-I tensile loading.