Coupled Navier–Stokes—Molecular dynamics simulations using a multi‐physics flow simulation framework

Simulation of nano‐scale channel flows using a coupled Navier–Stokes/Molecular Dynamics (MD) method is presented. The flow cases serve as examples of the application of a multi‐physics computational framework put forward in this work. The framework employs a set of (partially) overlapping sub‐domains in which different levels of physical modelling are used to describe the flow. This way, numerical simulations based on the Navier–Stokes equations can be extended to flows in which the continuum and/or Newtonian flow assumptions break down in regions of the domain, by locally increasing the level of detail in the model. Then, the use of multiple levels of physical modelling can reduce the overall computational cost for a given level of fidelity. The present work describes the structure of a parallel computational framework for such simulations, including details of a Navier–Stokes/MD coupling, the convergence behaviour of coupled simulations as well as the parallel implementation. For the cases considered here, micro‐scale MD problems are constructed to provide viscous stresses for the Navier–Stokes equations. The first problem is the planar Poiseuille flow, for which the viscous fluxes on each cell face in the finite‐volume discretization are evaluated using MD. The second example deals with fully developed three‐dimensional channel flow, with molecular level modelling of the shear stresses in a group of cells in the domain corners. An important aspect in using shear stresses evaluated with MD in Navier–Stokes simulations is the scatter in the data due to the sampling of a finite ensemble over a limited interval. In the coupled simulations, this prevents the convergence of the system in terms of the reduction of the norm of the residual vector of the finite‐volume discretization of the macro‐domain. Solutions to this problem are discussed in the present work, along with an analysis of the effect of number of realizations and sample duration. The averaging of the apparent viscosity for each cell face, i.e. the ratio of the shear stress predicted from MD and the imposed velocity gradient, over a number of macro‐scale time steps is shown to be a simple but effective method to reach a good level of convergence of the coupled system. Finally, the parallel efficiency of the developed method is demonstrated. Copyright © 2009 John Wiley & Sons, Ltd.     

Analysis of iterative methods for the viscous/inviscid coupled problem via a spectral element approximation

Based on a new global variational formulation, a spectral element approximation of the incompressible Navier–Stokes/Euler coupled problem gives rise to a global discrete saddle problem. The classical Uzawa algorithm decouples the original saddle problem into two positive definite symmetric systems. Iterative solutions of such systems are feasible and attractive for large problems. It is shown that, provided an appropriate pre‐conditioner is chosen for the pressure system, the nested conjugate gradient methods can be applied to obtain rapid convergence rates. Detailed numerical examples are given to prove the quality of the pre‐conditioner. Thanks to the rapid iterative convergence, the global Uzawa algorithm takes advantage of this as compared with the classical iteration by sub‐domain procedures. Furthermore, a generalization of the pre‐conditioned iterative algorithm to flow simulation is carried out. Comparisons of computational complexity between the Navier–Stokes/Euler coupled solution and the full Navier–Stokes solution are made. It is shown that the gain obtained by using the Navier–Stokes/Euler coupled solution is generally considerable. Copyright © 2000 John Wiley & Sons, Ltd.     

Flow simulation on moving boundary‐fitted grids and application to fluid–structure interaction problems

We present a method for the parallel numerical simulation of transient three‐dimensional fluid–structure interaction problems. Here, we consider the interaction of incompressible flow in the fluid domain and linear elastic deformation in the solid domain. The coupled problem is tackled by an approach based on the classical alternating Schwarz method with non‐overlapping subdomains, the subproblems are solved alternatingly and the coupling conditions are realized via the exchange of boundary conditions. The elasticity problem is solved by a standard linear finite element method. A main issue is that the flow solver has to be able to handle time‐dependent domains. To this end, we present a technique to solve the incompressible Navier–Stokes equation in three‐dimensional domains with moving boundaries. This numerical method is a generalization of a finite volume discretization using curvilinear coordinates to time‐dependent coordinate transformations. It corresponds to a discretization of the arbitrary Lagrangian–Eulerian formulation of the Navier–Stokes equations. Here the grid velocity is treated in such a way that the so‐called Geometric Conservation Law is implicitly satisfied. Altogether, our approach results in a scheme which is an extension of the well‐known MAC‐method to a staggered mesh in moving boundary‐fitted coordinates which uses grid‐dependent velocity components as the primary variables. To validate our method, we present some numerical results which show that second‐order convergence in space is obtained on moving grids. Finally, we give the results of a fully coupled fluid–structure interaction problem. It turns out that already a simple explicit coupling with one iteration of the Schwarz method, i.e. one solution of the fluid problem and one solution of the elasticity problem per time step, yields a convergent, simple, yet efficient overall method for fluid–structure interaction problems. Copyright © 2005 John Wiley & Sons, Ltd.     

Finite volume solution of the Navier–Stokes equations in velocity–vorticity formulation

For the incompressible Navier–Stokes equations, vorticity‐based formulations have many attractive features over primitive‐variable velocity–pressure formulations. However, some features interfere with the use of the numerical methods based on the vorticity formulations, one of them being the lack of a boundary conditions on vorticity. In this paper, a novel approach is presented to solve the velocity–vorticity integro‐differential formulations. The general numerical method is based on standard finite volume scheme. The velocities needed at the vertexes of each control volume are calculated by a so‐called generalized Biot–Savart formula combined with a fast summation algorithm, which makes the velocity boundary conditions implicitly satisfied by maintaining the kinematic compatibility of the velocity and vorticity fields. The well‐known fractional step approaches are used to solve the vorticity transport equation. The paper describes in detail how we accurately impose no normal‐flow and no tangential‐flow boundary conditions. We impose a no‐flux boundary condition on solid objects by the introduction of a proper amount of vorticity at wall. The diffusion term in the transport equation is treated implicitly using a conservative finite update. The diffusive fluxes of vorticity into flow domain from solid boundaries are determined by an iterative process in order to satisfy the no tangential‐flow boundary condition. As application examples, the impulsively started flows through a flat plate and a circular cylinder are computed using the method. The present results are compared with the analytical solution and other numerical results and show good agreement. Copyright © 2005 John Wiley & Sons, Ltd.     

3D free‐surface flow computation using a RANSE/Fourier–Kochin coupling

A coupling method for numerical calculations of steady free‐surface flows around a body is presented. The fluid domain in the neighbourhood of the hull is divided into two overlapping zones. Viscous effects are taken in account near the hull using Reynolds‐averaged Navier–Stokes equations (RANSE), whereas potential flow provides the flow away from the hull. In the internal domain, RANSE are solved by a fully coupled velocity, pressure and free‐surface elevation method. In the external domain, potential‐flow theory with linearized free‐surface condition is used to provide boundary conditions to the RANSE solver. The Fourier–Kochin method based on the Fourier–Kochin formulation, which defines the velocity field in a potential‐flow region in terms of the velocity distribution at a boundary surface, is used for that purpose. Moreover, the free‐surface Green function satisfying this linearized free‐surface condition is used. Calculations have been successfully performed for steady ship‐waves past a serie 60 and then have demonstrated abilities of the present coupling algorithm. Copyright © 2003 John Wiley & Sons, Ltd.     

A constrained particle dynamics for continuum-particle hybrid method in micro- and nano-fluidics

A hybrid method of continuum and particle dynamics is developed for micro- and nano-fluidics, where fluids are described by a molecular dynamics (MD) in one domain and by the Navier–Stokes (NS) equations in another domain. In order to ensure the continuity of momentum flux, the continuum and molecular dynamics in the overlap domain are coupled through a constrained particle dynamics. The constrained particle dynamics is constructed with a virtual damping force and a virtual added mass force. The sudden-start Couette flows with either non-slip or slip boundary condition are used to test the hybrid method. It is shown that the results obtained are quantitatively in agreement with the analytical solutions under the non-slip boundary conditions and the full MD simulations under the slip boundary conditions.The project supported by Chinese Academy of Sciences under the innovative project “Multi-scale modelling and simulation in complex system” (KJCX-SW-L08) and National Natural Science Foundation of China (10325211).     

An iterative method for the computation of the response of linearised Navier–Stokes equations to harmonic forcing and application to forced cylinder wakes

The central aim of this paper is the development and application of an efficient, iterative methodology for the computation of the perturbation fields induced by harmonic forcing of the linearised Navier–Stokes equations. The problem is formulated directly in the frequency domain, and the resulting system of equations is solved iteratively until convergence. The method is easily implemented to any implicit code that can solve iteratively the steady‐state Navier–Stokes equations. In this paper, it is applied to investigate the flow around a static cylinder with pulsating approaching flow and a cylinder undergoing forced stream‐wise oscillations. All terms of the perturbation kinetic energy equation are computed, and it is shown that perturbations grow by extracting energy from two sources: the underlying base flow field and the externally provided energy that maintains the imposed oscillation. The periodic drag force acting on the cylinder is also computed, and it is demonstrated that Morrison's equation is a simple model that can estimate with good accuracy the amplitude and phase of this force with respect to the approaching flow. The perturbation fields induced by periodic inlet flow (static cylinder) and forced stream‐wise cylinder oscillation are closely related: the velocity fields are identical in the appropriate reference frames, and a simple expression is derived, which links the pressures in the two flow cases. Copyright © 2014 John Wiley & Sons, Ltd.     

Coupled lubrication and Stokes flow finite elements

A method is developed for performing a local reduction of the governing physics for fluid problems with domains that contain a combination of narrow and non‐narrow regions, and the computational accuracy and performance of the method are measured. In the narrow regions of the domain, where the fluid is assumed to have no inertia and the domain height and curvature are assumed small, lubrication, or Reynolds, theory is used locally to reduce the two‐dimensional Navier–Stokes equations to the one‐dimensional Reynolds equation while retaining a high degree of accuracy in the overall solution. The Reynolds equation is coupled to the governing momentum and mass equations of the non‐narrow region with boundary conditions on the mass and momentum flux. The localized reduction technique, termed ‘stitching,’ is demonstrated on Stokes flow for various geometries of the hydrodynamic journal bearing—a non‐trivial test problem for which a known analytical solution is available. The computational advantage of the coupled Stokes–Reynolds method is illustrated on an industrially applicable fully‐flooded deformable‐roll coating example. The examples in this paper are limited to two‐dimensional Stokes flow, but extension to three‐dimensional and Navier–Stokes flow is possible. Copyright © 2003 John Wiley & Sons, Ltd.     

A 3D incompressible Navier–Stokes velocity–vorticity weak form finite element algorithm

The velocity–vorticity formulation is selected to develop a time‐accurate CFD finite element algorithm for the incompressible Navier–Stokes equations in three dimensions.The finite element implementation uses equal order trilinear finite elements on a non‐staggered hexahedral mesh. A second order vorticity kinematic boundary condition is derived for the no slip wall boundary condition which also enforces the incompressibility constraint. A biconjugate gradient stabilized (BiCGSTAB) sparse iterative solver is utilized to solve the fully coupled system of equations as a Newton algorithm. The solver yields an efficient parallel solution algorithm on distributed‐memory machines, such as the IBM SP2. Three dimensional laminar flow solutions for a square channel, a lid‐driven cavity, and a thermal cavity are established and compared with available benchmark solutions. Copyright © 2002 John Wiley & Sons, Ltd.     

Empirical slip and viscosity model performance for microscale gas flow

For the simple geometries of Couette and Poiseuille flows, the velocity profile maintains a similar shape from continuum to free molecular flow. Therefore, modifications to the fluid viscosity and slip boundary conditions can improve the continuum based Navier–Stokes solution in the non‐continuum non‐equilibrium regime. In this investigation, the optimal modifications are found by a linear least‐squares fit of the Navier–Stokes solution to the non‐equilibrium solution obtained using the direct simulation Monte Carlo (DSMC) method. Models are then constructed for the Knudsen number dependence of the viscosity correction and the slip model from a database of DSMC solutions for Couette and Poiseuille flows of argon and nitrogen gas, with Knudsen numbers ranging from 0.01 to 10. Finally, the accuracy of the models is measured for non‐equilibrium cases both in and outside the DSMC database. Flows outside the database include: combined Couette and Poiseuille flow, partial wall accommodation, helium gas, and non‐zero convective acceleration. The models reproduce the velocity profiles in the DSMC database within an L₂ error norm of 3% for Couette flows and 7% for Poiseuille flows. However, the errors in the model predictions outside the database are up to five times larger. Copyright © 2005 John Wiley & Sons, Ltd.     

Computation of unsteady transonic flow over a fighter wing using a zonal Navier–Stokes/full‐potential method

An improved hybrid method for computing unsteady compressible viscous flows is presented. This method divides the computational domain into two zones. In the inner zone, the Navier–Stokes equations are solved using a diagonal form of an alternating‐direction implicit (ADI) approximate factorisation procedure. In the outer zone, the unsteady full‐potential equation (FPE) is solved. The two zones are tightly coupled so that steady and unsteady flows may be efficiently solved. Characteristic‐based viscous/inviscid interface boundary conditions are employed to avoid spurious reflections at that interface. The resulting CPU times are about 60% of the full Navier–Stokes CPU times for unsteady flows in non‐vector processing machines. Applications of the method are presented for a F‐5 wing in steady and unsteady transonic flows. Steady surface pressures are in very good agreement with experimental data and are essentially identical to the full Navier–Stokes predictions. Density contours show that shocks cross the viscous/inviscid interface smoothly, so that the accuracy of full Navier–Stokes equations can be retained with significant savings in computational time. Copyright © 1999 John Wiley & Sons, Ltd.     

Buoyancy modelling with incompressible SPH for laminar and turbulent flows

This work aims to model buoyant, laminar or turbulent flows, using a two‐dimensional incompressible smoothed particle hydrodynamics model with accurate wall boundary conditions. The buoyancy effects are modelled through the Boussinesq approximation coupled to a heat equation, which makes it possible to apply an incompressible algorithm to compute the pressure field from a Poisson equation. Based on our previous work [1], we extend the unified semi‐analytical wall boundary conditions to the present model. The latter is also combined to a Reynolds‐averaged Navier–Stokes approach to treat turbulent flows. The k ? ? turbulence model is used, where buoyancy is modelled through an additional term in the k ? ? equations like in mesh‐based methods. We propose a unified framework to prescribe isothermal (Dirichlet) or to impose heat flux (Neumann) wall boundary conditions in incompressible smoothed particle hydrodynamics. To illustrate this, a theoretical case is presented (laminar heated Poiseuille flow), where excellent agreement with the theoretical solution is obtained. Several benchmark cases are then proposed: a lock‐exchange flow, two laminar and one turbulent flow in differentially heated cavities, and finally a turbulent heated Poiseuille flow. Comparisons are provided with a finite volume approach using an open‐source industrial code. Copyright © 2015 John Wiley & Sons, Ltd.     

A combined vortex and panel method for numerical simulations of viscous flows: a comparative study of a vortex particle method and a finite volume method

This paper describes and compares two vorticity‐based integral approaches for the solution of the incompressible Navier–Stokes equations. Either a Lagrangian vortex particle method or an Eulerian finite volume scheme is implemented to solve the vorticity transport equation with a vorticity boundary condition. The Biot–Savart integral is used to compute the velocity field from a vorticity distribution over a fluid domain. The vorticity boundary condition is improved by the use of an iteration scheme connected with the well‐established panel method. In the early stages of development of flows around an impulsively started circular cylinder, and past an impulsively started foil with varying angles of attack, the computational results obtained by the Lagrangian vortex method are compared with those obtained by the Eulerian finite volume method. The comparison is performed separately for the pressure fields as well. The results obtained by the two methods are in good agreement, and give a better understanding of the vorticity‐based methods. Copyright © 2005 John Wiley & Sons, Ltd.     

Investigation on a coupled Navier–Stokes–Direct Simulation Monte Carlo method for the simulation of plume flowfield of a conical nozzle

To assess the plume effects of space thrusters, the accurate plume flowfield is indispensable. The plume flow of thrusters involves both continuum and rarefied flow regimes. Coupled Navier–Stokes–Direct Simulation Monte Carlo (NS–DSMC) method is a major approach to the simulation of continuum‐rarefied flows. An axisymmetric coupled NS–DSMC solver, possessing adaptive‐interface and two‐way coupling features, is investigated in this paper for the simulation of the nozzle and plume flows of thrusters. The state‐based coupling scheme is adopted, and the gradient local Knudsen number is used to indicate the breakdown of continuum solver. The nitrogen flows in a conical nozzle and its plume are chosen as the reference case to test the coupled solver. The threshold value of the continuum breakdown parameter is studied based on both theoretical kinetic velocity sampling and coupled numerical tests. Succeeding comparisons between coupled and full DSMC results demonstrate their conformities, meanwhile, the former saves 58.8% computational time. The pitot pressure evaluated from the coupled simulation result is compared with the experimental data proposed in literatures, revealing that the coupled method makes precise predictions on the experimental pitot pressure. Copyright © 2014 John Wiley & Sons, Ltd.     

DSMC (direct simulation Monte Carlo) analysis of microchannel flow with gas–liquid boundary

High heat capacity and constant operation temperature make a 2-phase heat remover tool promising for solving high heat dissipation problems in MEMS devices. However, microscale analysis of the flow with the conventional Navier–Stokes equation is inadequate, because the non-continuum effect is important when the characteristic dimension is comparable to the local mean free path. DSMC is a direct, particle-based numerical simulation method that uses no continuum assumption. In this paper, the gas–liquid boundary effects in microchannel flow are studied using this method. Modified DSMC code is used to simulate low-speed flow—under which viscous heating produces no significant temperature change—and MD results are incorporated into the DSMC boundary condition. Steady Couette flow simulation results show that the gas–liquid boundary affects the density distribution and the temperature dependence of the slip velocity. Unsteady simulation results show that mass transfer by diffusion is faster than momentum transfer by collision.     

Temporal and spatial transients in turbulent boundary layer flow over an oscillating wall

Direct numerical simulations have been performed to study the effect of an oscillating segment of the wall on a turbulent boundary layer flow. Two different oscillation amplitudes with equal oscillation period have been used, which allows a direct comparison between a relatively weak and strong forcing of the flow. The weaker forcing results in 18% drag reduction while the stronger forcing, with twice the amplitude, yields 29% drag reduction. The downstream development of the drag reduction is compared with earlier simulations and experiments. In addition, a simulation with identical oscillation parameters as in previous numerical and experimental investigations allows for an estimation of the effect of the Reynolds number on the drag reduction.Reductions in the Reynolds stresses and the important role that the edge of the Stokes layer has is explained.An estimation of the idealized power consumption shows that a positive energy budget is only possible for the weaker wall velocity case.Spatial and temporal transients are investigated and a transformation between spatial and temporal coordinates via a convection velocity is shown to facilitate a comparison between the two transients in a consistent manner. The streamwise shear exhibits a similar monotonic behavior in the spatial and temporal transients, while the non-monotinic temporal transient of the longitudinal Reynolds stress has no counterpart in the spatial development. Furthermore, the evolution in time of the spanwise Reynolds stress is very similar to previously reported channel flow data.The instantaneous spanwise velocity profile (only averaged in the homogeneous spanwise direction) will for the first time be presented from a boundary layer over an oscillating wall, and comparisons with the analytical solution to the laminar Navier–Stokes equations show very good agreement.     

A consistent splitting scheme for unsteady incompressible viscous flows I. Dirichlet boundary condition and applications

A well‐recognized approach for handling the incompressibility constraint by operating directly on the discretized Navier–Stokes equations is used to obtain the decoupling of the pressure from the velocity field. By following the current developments by Guermond and Shen, the possibilities of obtaining accurate pressure and reducing boundary‐layer effect for the pressure are analysed. The present study mainly reports the numerical solutions of an unsteady Navier–Stokes problem based on the so‐called consistent splitting scheme (J. Comput. Phys. 2003; 192 :262–276). At the same time the Dirichlet boundary value conditions are considered. The accuracy of the method is carefully examined against the exact solution for an unsteady flow physics problem in a simply connected domain. The effectiveness is illustrated viz. several computations of 2D double lid‐driven cavity problems. Copyright © 2005 John Wiley & Sons, Ltd.     

Implicit application of non‐reflective boundary conditions for Navier–Stokes equations in generalized coordinates

The non‐reflective boundary conditions (NRBC) for Navier–Stokes equations originally suggested by Poinsot and Lele (J. Comput. Phys. 1992; 101 :104–129) in Cartesian coordinates are extended to generalized coordinates. The characteristic form Navier–Stokes equations in conservative variables are given. In this characteristic‐based method, the NRBC is implicitly coupled with the Navier–Stokes flow solver and are solved simultaneously with the flow solver. The calculations are conducted for a subsonic vortex propagating flow and the steady and unsteady transonic inlet‐diffuser flows. The results indicate that the present method is accurate and robust, and the NRBC are essential for unsteady flow calculations. Copyright © 2005 John Wiley & Sons, Ltd.     

Schwarz domain decomposition for the incompressible Navier–Stokes equations in general co‐ordinates

This paper describes a domain decomposition method for the incompressible Navier–Stokes equations in general co‐ordinates. Domain decomposition techniques are needed for solving flow problems in complicated geometries while retaining structured grids on each of the subdomains. This is the so‐called block‐structured approach. It enables the use of fast vectorized iterative methods on the subdomains. The Navier–Stokes equations are discretized on a staggered grid using finite volumes. The pressure‐correction technique is used to solve the momentum equations together with incompressibility conditions. Schwarz domain decomposition is used to solve the momentum and pressure equations on the composite domain. Convergence of domain decomposition is accelerated by a GMRES Krylov subspace method. Computations are presented for a variety of flows. Copyright © 2000 John Wiley & Sons, Ltd.     

An atomistic–continuum hybrid scheme for numerical simulation of droplet spreading on a solid surface

We present an atomistic–continuum hybrid method to investigate spreading dynamics of drops on solid surfaces. The Navier–Stokes equations are solved by the finite-volume method in a continuum domain comprised of the main body of the drop, and atomistic molecular dynamics simulations are used in a particle domain in the vicinity of the contact line. The spatial coupling between the continuum and particle domains is achieved through constrained dynamics of flux continuities in an overlap domain.