AUGMENTED LAGRANGIAN METHOD AND OPEN BOUNDARY CONDITIONS IN 2D SIMULATION OF POISEUILLE–BÉNARD CHANNEL FLOW

The main objective of this study is to compare the influence of different boundary conditions upon the incompressible Poiseuille –Bénard channel flow (PBCF) in a 2D rectangular duct heated from below. In a first technical part the algorithm used to carry out this work, based on the augmented Lagrangian method, is presented. The implementation details of the five different open boundary conditions (OBCs) and the periodic boundary conditions (PBCs) tested in the present paper are also given. The study is then carried out for 1800<Ra≤ 10,000, 0<Re≤10 and 0·67≤Pr≤6·4. The five selected OBCs, applied at the outlet of the computational domain, respectively express the following conditions: a square profile for the velocity (OBC1), mass conservation (OBC2), zero second derivative of the horizontal velocity component (OBC3), a mixed boundary condition combining Dirichlet and Neumann conditions (OBC4) and an Orlanski-type boundary condition (OBC5). A good estimation of the perturbation amplitude and of the length of the perturbed zone at the outlet boundary is proposed. It is shown that OBC5 causes very little perturbation in the recirculating flow compared with the other OBCs. © 1997 John Wiley & Sons, Ltd.     

High‐order boundary conditions for linearized shallow water equations with stratification,dispersion and advection

The two‐dimensional linearized shallow water equations are considered in unbounded domains with density stratification. Wave dispersion and advection effects are also taken into account. The infinite domain is truncated via a rectangular artificial boundary ??, and a high‐order open boundary condition (OBC) is imposed on ??. Then the problem is solved numerically in the finite domain bounded by ??. A recently developed boundary scheme is employed, which is based on a reformulation of the sequence of OBCs originally proposed by Higdon. The OBCs can easily be used up to any desired order. They are incorporated here in a finite difference scheme. Numerical examples are used to demonstrate the performance and advantages of the computational method, with an emphasis is on the effect of stratification. Published in 2004 by John Wiley & Sons, Ltd.     

Poiseuille-Bénard流的出口边界条件及其谱元法计算

研究二维矩形管道中底部加热的不可压缩Ｐｏｉｓｅｕｉｌｌｅ－Ｂｅｎａｒｄ流的谱元法数值计算问题．讨论各种不同的出口边界条件的处理及其对谱元法数值模拟的影响．通过干扰区、干扰幅度和计算时间的比较,确定比较理想的出口边界条件．     

A three‐dimensional numerical internal tidal model involving adjoint method

A three‐dimensional internal tidal model involving the adjoint method is constructed based on the nonlinear, time‐dependent, free‐surface hydrodynamic equations in spherical coordinates horizontally, and isopycnic coordinates vertically, subject to the hydrostatic approximations. This model consists of two submodels: the forward model is used for the simulation of internal tides, while the adjoint model is used for optimization of modal parameters. Mode splitting technique is employed in both forward and adjoint models. In this model, the adjoint method is employed to estimate model parameters by assimilating the interior observations. As a preliminary feasibility study, a set of ideal experiments with the model‐generated pseudo‐observations of surface currents are performed to invert the open boundary conditions (OBCs). In the ideal experiments, 14 kinds of bottom topographies and six kinds of predetermined distributions of OBCs are considered to examine their influence on experiment results. The inversion obtained satisfying results and all the predetermined distributions were successfully inverted. Analysis of results suggests the following: in the case where the spatial variation of the OBC distribution is great or the open boundary is close to a rough topography, the results will be comparatively poor, but still satisfactory; both the tidal elevations and currents can be simulated very accurately with the surface currents at several observation points; the assimilation precision could be reliable and able to reflect both of the inversion and simulation results in the whole field. The performance and results of ideal experiments give a preliminary indication that the construction of this model is successful. Copyright © 2011 John Wiley & Sons, Ltd.     

Nonlocal elasticity defined by Eringen’s integral model: Introduction of a boundary layer method

In this paper we consider a nonlocal elasticity theory defined by Eringen’s integral model and introduce, for the first time, a boundary layer method by presenting the exponential basis functions (EBFs) for such a class of problems. The EBFs, playing the role of the fundamental solutions, are found so that they satisfy the governing equations on an unbounded domain. Some insight to the theory is given by showing that the EBFs satisfying the Navier equations in the classical elasticity theory also satisfy the governing equations in the nonlocal theory. Some additional EBFs are particularly obtained for the nonlocal theory. In order to use the EBFs on bounded domains, the effects of the boundary conditions are taken into account by truncating the kernel/attenuation function in the constitutive equations. This leads to some residuals in the governing equations which appear near the boundaries. A weighted residual approach is employed to minimize the residuals near the boundaries. The method presented in this paper has much in common with Trefftz methods especially when the influence area of the kernel function is much smaller than the main computational domain. Several one/two dimensional problems are solved to demonstrate the way in which the EBFs can be used through the proposed boundary layer method.     

BOUNDARY CONDITIONS IN SHALLOW WATER MODELS—AN ALTERNATIVE IMPLEMENTATION FOR FINITE ELEMENT CODES

Finite element solution of the shallow water wave equations has found increasing use by researchers and practitioners in the modelling of oceans and coastal areas. Wave equation models, most of which use equal-orderC⁰ interpolants for both the velocity and the surface elevation, do not introduce spurious oscillation modes, hence avoiding the need for artificial or numerical damping. An important question for both primitive equation and wave equation models is the interpretation of boundary conditions. Analysis of the characteristics of the governing equations shows that for most geophysical flows a single condition at each boundary is sufficient, yet there is not a consensus in the literature as to what that boundary condition must be or how it should be implemented in a finite element code. Traditionally (partly because of limited data), surface elevation is specified at open ocean boundaries while the normal flux is specified as zero at land boundaries. In most finite element wave equation models both of these boundary conditions are implemented as essential conditions. Our recent work focuses on alternative ways to numerically implement normal flow boundary conditions with an eye towards improving the mass-conserving properties of wave equation models. A unique finite element formulation using generalized functions demonstrates that boundary conditions should be implemented by treating normal fluxes as natural conditions with the flux interpreted as external to the computational domain. Results from extensive numerical experiments show that the scheme does conserve mass for all parameter values. Furthermore, convergence studies demonstrate that the algorithm is consistent, as residual errors at the boundary diminish as the grid is refined.     

Comparison of several open boundary numerical treatments for laminar recirculating flows

Several open boundary conditions (OBCs) are compared and evaluated in the framework of the SIMPLE algorithm using staggered and non-staggered grid systems. The benchmark laminar flow test cases used for the OBC evaluation are Poiseuille-Benard flow in a channel and stratified backward-facing step flow. The investigated OBCs are linear explicit step space extrapolation, Orlanski's monochromatic wave, and pressure extrapolation. Orlanski's and pressure extrapolation open boundary treatment for unsteady and steady flows, respectively, yield little reflection and has proved to be adequate for engineering calculations.     

On pressure boundary conditions for the incompressible Navier-Stokes equations

The pressure is a somewhat mysterious quantity in incompressible flows. It is not a thermodynamic variable as there is no ‘equation of state’ for an incompressible fluid. It is in one sense a mathematical artefact—a Lagrange multiplier that constrains the velocity field to remain divergence-free; i.e., incompressible—yet its gradient is a relevant physical quantity: a force per unit volume. It propagates at infinite speed in order to keep the flow always and everywhere incompressible; i.e., it is always in equilibrium with a time-varying divergence-free velocity field. It is also often difficult and/or expensive to compute. While the pressure is perfectly well-defined (at least up to an arbitrary additive constant) by the governing equations describing the conservation of mass and momentum, it is (ironically) less so when more directly expressed in terms of a Poisson equation that is both derivable from the original conservation equations and used (or misused) to replace the mass conservation equation. This is because in this latter form it is also necessary to address directly the subject of pressure boundary conditions, whose proper specification is crucial (in many ways) and forms the basis of this work. Herein we show that the same principles of mass and momentum conservation, combined with a continuity argument, lead to the correct boundary conditions for the pressure Poisson equation: viz., a Neumann condition that is derived simply by applying the normal component of the momentum equation at the boundary. It usually follows, but is not so crucial, that the tangential momentum equation is also satisfied at the boundary.     

An adjoint method for the calculation of remote sensitivities in supersonic flow

This paper presents an adjoint method for the calculation of remote sensitivities in supersonic flow. The goal is to develop a set of discrete adjoint equations and their corresponding boundary conditions in order to quantify the influence of geometry modifications on the pressure distribution at an arbitrary location within the domain of interest. First, this paper presents the complete formulation and discretization of the discrete adjoint equations. The special treatment of the adjoint boundary condition to obtain remote sensitivities or sensitivities of pressure distributions at points remotely located from the wing surface are discussed. Secondly, we present results that demonstrate the application of the theory to a three-dimensional remote inverse design problem using a low sweep biconvex wing and a highly swept blunt leading edge wing. Lastly, we present results that establish the added benefit of using an objective function that contains the sum of the remote inverse and drag minimization cost functions.     

Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) — a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously demonstrate that the Kohn-Sham eigenvalue problem for such systems can be reduced to a fundamental domain (or cyclic unit cell) augmented with cyclic-Bloch boundary conditions. Analogously, the equations of electrostatics appearing in Kohn-Sham theory can be reduced to the fundamental domain augmented with cyclic boundary conditions. By making use of this symmetry cell reduction, we show that the electronic ground-state energy and the Hellmann-Feynman forces on the atoms can be calculated using quantities defined over the fundamental domain. We develop a symmetry-adapted finite-difference discretization scheme to obtain a fully functional numerical realization of the proposed approach. We verify that our formulation and implementation of Cyclic DFT is both accurate and efficient through selected examples.The connection of cyclic symmetries with uniform bending deformations provides an elegant route to the ab-initio study of bending in nanostructures using Cyclic DFT. As a demonstration of this capability, we simulate the uniform bending of a silicene nanoribbon and obtain its energy-curvature relationship from first principles. A self-consistent ab-initio simulation of this nature is unprecedented and well outside the scope of any other systematic first principles method in existence. Our simulations reveal that the bending stiffness of the silicene nanoribbon is intermediate between that of graphene and molybdenum disulphide — a trend which can be ascribed to the variation in effective thickness of these materials. We describe several future avenues and applications of Cyclic DFT, including its extension to the study of non-uniform bending deformations and its possible use in the study of the nanoscale flexoelectric effect.     

Coupled Navier–Stokes/molecular dynamics simulations in nonperiodic domains based on particle forcing

This paper focuses on coupling methods for hybrid Navier–Stokes/molecular dynamics (MD) simulations. The computational domain is split in a continuum flow region, where a finite‐volume discretisation of the Navier–Stokes equations is used, and one or more particle domains, where molecular level modelling of the flow is employed. The domains are defined with a partial overlap, in which the flow states are coupled through an exchange of the velocity components. For the steady flows considered, an under‐relaxed Newton iteration method is used to drive the coupled system to convergence. The main focus of the present work is on methods to impose nonperiodic boundary conditions on the particle domain(s). A particle forcing is applied in the direction normal to the particle domain boundary to impose the boundary normal velocity component. A novel aspect of the present work is the extension of this method to more general nonplanar particle domain boundaries. The main contribution of the paper is the development of a particle forcing method in the direction tangential to the domain boundary, which is based on the equivalent continuum‐flow boundary shear stresses along with an iterative forcing strength adjustment based on the extrapolated particle boundary velocity. Furthermore, an adaptation scheme is presented, which uses the finite‐volume flux residuals of the particle bin averaged velocity field as a truncation criterion for the iterative force‐update scheme. It is demonstrated that by comparing the residual reduction for the momentum equation in the nonhomogeneous directions during the molecular dynamics simulations with that for a homogeneous direction, the forcing iteration at which the statistical noise in the velocity field dominates the uncertainty in the forcing strength can be determined. At this point the iteration can be truncated. It is shown that with adaptive schemes of this type, the total number of MD evaluations required in a coupled Navier–Stokes/MD simulation can be reduced relative to a hybrid scheme with a fixed number of forcing‐strength updates. Copyright © 2011 John Wiley & Sons, Ltd.     

A Hopf bifurcation with Robin boundary conditions

We investigate Hopf bifurcation of an example reaction-diffusion system on a square domain with Robin boundary conditions; the Brusselator equations. By performing a smooth homotopy of boundary conditions from Neumann to Dirichlet type, we observe the creation of branches of periodic solutions with submaximal symmetry in codimension two bifurcations, although we do not fully calculate the branching behaviour. We also note that mode interactions behave generically on varying the boundary conditions. The investigation is performed using a numerical Liapunov-Schmidt reduction technique of Ashwin, Böhmer, and Mei (1994) and an analysis of Swift (1988).     

Parameter estimation for a three‐dimensional numerical barotropic tidal model with adjoint method

The parameters of a three‐dimensional (3‐D) barotropic tidal model are estimated using the adjoint method. The mode splitting technique is employed in both forward and adjoint models. In the external mode, the alternating direction implicit method is used to discretize the two‐dimensional depth‐averaged equations and a semi‐implicit scheme is used for the 3‐D internal mode computations. In this model the bottom friction is expressed in terms of bottom velocity which is different from the previous works. Besides, the bottom friction coefficients (BFCs) are supposed to be spatially varying, i.e. the BFC at some grid points are selected as the independent BFC, while the BFC at the other grid points can be obtained through linear interpolation with these independent BFCs. On the basis of the simulation of M₂ tide in the Bohai and North Yellow Seas (BNYS), twin experiments are carried out to invert the prescribed distributions of model parameters. The parameters inverted are the Fourier coefficients of open boundary conditions (OBCs), the BFC and the vertical eddy viscosity profiles. In these twin experiments, the real topography of BNYS is installed. The ‘observations’ are produced by the tidal model and recorded at the position of TOPEX/Poseidon altimeter data, tidal gauge data and current data. The experiments discuss the influence of initial guesses, model errors and data number. The inversion has obtained satisfactory results and the prescribed distributions have been successfully inverted. The results indicate that the inversion of BFC is more sensitive to data error than that of OBC and the vertical eddy viscosity profiles. Copyright © 2007 John Wiley & Sons, Ltd.     

Outflow boundary conditions for one-dimensional finite element modeling of blood flow and pressure waves in arteries

Flow and pressure waves, originating due to the contraction of the heart, propagate along the deformable vessels and reflect due to tapering, branching, and other discontinuities. The size and complexity of the cardiovascular system necessitate a “multiscale” approach, with “upstream” regions of interest (large arteries) coupled to reduced-order models of “downstream” vessels. Previous efforts to couple upstream and downstream domains have included specifying resistance and impedance outflow boundary conditions for the nonlinear one-dimensional wave propagation equations and iterative coupling between three-dimensional and one-dimensional numerical methods. We have developed a new approach to solve the one-dimensional nonlinear equations of blood flow in elastic vessels utilizing a space-time finite element method with GLS-stabilization for the upstream domain, and a boundary term to couple to the downstream domain. The outflow boundary conditions are derived following an approach analogous to the Dirichlet-to-Neumann (DtN) method. In the downstream domain, we solve simplified zero/one-dimensional equations to derive relationships between pressure and flow accommodating periodic and transient phenomena with a consistent formulation for different boundary condition types. In this paper, we also present a new boundary condition that accommodates transient phenomena based on a Green’s function solution of the linear, damped wave equation in the downstream domain.     

Toward low‐noise synthetic turbulent inflow conditions for aeroacoustic calculations

The accuracy of boundary conditions for computational aeroacoustics is a well‐known challenge, due in part to the necessity of truncating the flow domain and replacing the analytical boundary conditions at infinity with numerical boundary conditions. In particular, the inflow boundary condition involving turbulent velocity or scalar fields is likely to introduce spurious waves into the domain, therefore degrading the flow behavior and deteriorating the physical acoustic waves. In this work, a method to generate low‐noise, divergence‐free, synthetic turbulence for inflow boundary conditions is proposed. It relies on the classical view of turbulence as a superposition of random eddies convected with the mean flow. Within the proposed model, the vector potential and the requirement that the individual eddies must satisfy the linearized momentum equations about the mean flow are used. The model is tested using isolated eddies convected through the inflow boundary and an experimental benchmark data for spatially decaying isotropic turbulence. Copyright © 2013 John Wiley & Sons, Ltd.     

Using fully implicit conservative statements to close open boundaries passing through recirculations

The numerical solution of the fluid flow governing equations requires the implementation of certain boundary conditions at suitable places to make the problem well‐posed. Most of numerical strategies exhibit weak performance and obtain inaccurate solutions if the solution domain boundaries are not placed at adequate locations. Unfortunately, many practical fluid flow problems pose difficulty at their boundaries because the required information for solving the PDE's is not available there. On the other hand, large solution domains with known boundary conditions normally need a higher number of mesh nodes, which can increase the computational cost. Such difficulties have motivated the CFD workers to confine the solution domain and solve it using artificial boundaries with unknown flow conditions prevailing there. In this work, we develop a general strategy, which enables the control‐volume‐based methods to close the outflow boundary at arbitrary locations where the flow conditions are not known prior to the solution. In this regard, we extend suitable conservative statements at the outflow boundary. The derived statements gradually detect the correct boundary conditions at arbitrary boundaries via an implicit procedure using a finite element volume method. The extended statements are validated by solving the truncated benchmark backward‐facing step problem. The investigation shows that the downstream boundary can pass through a recirculation zone without deteriorating the accuracy of the solution either in the domain or at its boundaries. The results indicate that the extended formulation is robust enough to be employed in solution domains with unknown boundary conditions. Copyright © 2006 John Wiley & Sons, Ltd.     

Fictitious domain approach for numerical modelling of Navier–Stokes equations

This study investigates a fictitious domain model for the numerical solution of various incompressible viscous flows. It is based on the so‐called Navier–Stokes/Brinkman and energy equations with discontinuous coefficients all over an auxiliary embedding domain. The solid obstacles or walls are taken into account by a penalty technique. Some volumic control terms are directly introduced in the governing equations in order to prescribe immersed boundary conditions. The implicit numerical scheme, which uses an upwind finite volume method on staggered Cartesian grids, is of second‐order accuracy in time and space. A multigrid local mesh refinement is also implemented, using the multi‐level Zoom Flux Interface Correction (FIC) method, in order to increase the precision where it is needed in the domain. At each time step, some iterations of the augmented Lagrangian method combined with a preconditioned Krylov algorithm allow the divergence‐free velocity and pressure fields be solved for. The tested cases concern external steady or unsteady flows around a circular cylinder, heated or not, and the channel flow behind a backward‐facing step. The numerical results are shown in good agreement with other published numerical or experimental data. Copyright © 2000 John Wiley & Sons, Ltd.     

Simulating two-dimensional turbulent flow by using the κ–ϵ model and the vorticity–streamfunction formulation

A numerical procedure to solve turbulent flow which makes use of the κ–? model has been developed. The method is based on a control volume finite element method and an unstructured triangular domain discretization. The velocity-pressure coupling is addressed via the vorticity-streamfunction and special attention is given to the boundary conditions for the vorticity. Wall effects are taken into account via wail functions or a low-Reynolds-number model. The latter was found to perform better in recirculation regions. Source terms of the κ and ε transport equations have been linearized in a particular way to avoid non-realistic solutions. The vorticity and streamfunction discretized equations are solved in a coupled way to produce a faster and more stable computational procedure. Comparison between the numerical predictions and experimental data shows that the physics of the flow is correctly simulated.     

奇异边界法:一个新的、简单、无网格、边界配点数值方法

物理力学控制方程的基本解有源点奇异性.因而,传统的观点认为奇异基本解一般不能用做控制方程数值解的基函数;除非源点布置在物理域以外的虚假边界上,与物理边界上的配点分离.后者就是近年来受到广泛关注的基本解方法的基本思路.与这些传统方法不同,文中直接使用基本解做为插值基函数,且源点和配点是同一组物理边界上的离散点.本项工作的一个基本假设是源点奇异时的源点强度因子的存在性.利用待求问题控制方程的已知简单解,提出了一个计算源点强度因子的数值方法,并发现源点强度因子确实存在,且是一个有限值,其大小依赖于边界离散点的分布和边界条件类型.由此,文中提出了一个计算微分方程问题的新数值方法,称为奇异边界方法.该方法数学简单,编程容易,是一个真正的无网格方法.初步数值试验显示该方法精度高,收敛速度快.但有关该方法的数学物理基础还不是十分清楚.     

An Unstructured Mesh Generation Algorithm for Shallow Water Modeling

The successful implementation of a finite element model for computing shallow water flow requires: (1) continuity and momentum equations to describe the physics of the flow, (2) boundary conditions, (3) a discrete surface water region, and (4) an algebraic form of the shallow water equations and boundary conditions. Although steps (1), (2), and (4) may be documented and can be duplicated by multiple scientific investigators, the actual spatial discretization of the domain, i.e. unstructured mesh generation, is not a reproducible process at present. This inability to automatically produce variably-graded meshes that are reliable and efficient hinders fast application of the finite element method to surface water regions. In this paper we present a reproducible approach for generating unstructured, triangular meshes, which combines a hierarchical technique with a localized truncation error analysis as a means to incorporate flow variables and their derivatives. The result is a process that lays the groundwork for the automatic production of finite element meshes that can be used to model shallow water flow accurately and efficiently. The methodology described herein can also be transferred to other modeling applications.