Triple-decker: Interfacing atomistic–mesoscopic–continuum flow regimes

Multiscale flow phenomena in microfluidic and biomedical applications require the use of heterogeneous modeling approaches. In this paper we present a hybrid method based on coupling the Molecular Dynamics (MD) method, the Dissipative Particle Dynamics (DPD) method, and the incompressible Navier–Stokes (NS) equations. MD, DPD, and NS are formulated in separate subdomains and are coupled via an overlapping region by communicating state information at the subdomain boundaries. Imposition of boundary conditions in the MD and DPD systems involves particle insertion and deletion, specular wall reflection and body force terms. The latter includes a boundary pressure force in order to minimize near-boundary density fluctuations, and an adaptive shear force which enforces the tangential velocity component of boundary conditions. The triple-decker algorithm is verified for prototype flows, including simple and multi-layer fluids (Couette, Poiseuille, and lid-driven cavity), using highly accurate reference solutions. A zero-thickness interface is also possible if it is aligned with the flow streamlines.     

Tunable-slip boundaries for coarse-grained simulations of fluid flow

On the micro- and nanoscale, classical hydrodynamic boundary conditions such as the no-slip condition no longer apply. Instead, the flow profiles exhibit "slip" at the surface, which is characterized by a finite slip length (partial slip). We present a new, systematic way of implementing partial-slip boundary conditions with arbitrary slip length in coarse-grained computer simulations. The main idea is to represent the complex microscopic interface structure by a spatially varying effective viscous force. An analytical equation for the resulting slip length can be derived for planar and for curved surfaces. The comparison with computer simulations of a DPD (dissipative particle dynamics) fluid shows that this expression is valid from full slip to no slip.     

Controlling density fluctuations in wall-bounded dissipative particle dynamics systems

Dissipative Particle Dynamics (DPD) simulations of wall-bounded flows exhibit density fluctuations that depend strongly on the no-slip boundary condition and increase with the level of coarse graining. We develop an adaptive model for wall-particle interactions that eliminates such oscillations and can target prescribed density profiles. Comparisons are made with ideal no-slip boundary conditions and molecular dynamics simulations. The new model is general and can be used in other coarse-grained particle methods.     

Decaying two-dimensional turbulence in a circular container

We present direct numerical simulations of two-dimensional decaying turbulence at initial Reynolds number 5 x 10(4) in a circular container with no-slip boundary conditions. Starting with random initial conditions the flow rapidly exhibits self-organization into coherent vortices. We study their formation and the role of the viscous boundary layer on the production and decay of integral quantities. The no-slip wall produces vortices which are injected into the bulk flow and tend to compensate the enstrophy dissipation. The self-organization of the flow is reflected by the transition of the initially Gaussian vorticity probability density function (PDF) towards a distribution with exponential tails. Because of the presence of coherent vortices the pressure PDF become strongly skewed with exponential tails for negative values.     

A Fourier spectral method for the Navier–Stokes equations with volume penalization for moving solid obstacles

An efficient numerical scheme to compute flows past rigid solid bodies moving through viscous incompressible fluid is presented. Solid obstacles of arbitrary shape are taken into account using the volume penalization method to impose no-slip boundary condition. The 2D Navier–Stokes equations, written in the vorticity-streamfunction formulation, are discretized using a Fourier pseudo-spectral scheme. Four different time discretization schemes of the penalization term are proposed and compared. The originality of the present work lies in the implementation of time-dependent penalization, which makes the above method capable of solving problems where the obstacle follows an arbitrary motion. Fluid–solid coupling for freely falling bodies is also implemented. The numerical method is validated for different test cases: the flow past a cylinder, Couette flow between rotating cylinders, sedimentation of a cylinder and a falling leaf with elliptical shape.     

耗散粒子动力学处理复杂固体壁面的一种有效方法

耗散粒子动力学(dissipative particle dynamics,DPD)作为一种介观尺度拉格朗日型粒子方法,已经成功地应用于微纳米流动和生化科技的研究中.复杂固体壁面的处理和壁面边界条件的实施一直是DPD方法发展及应用的一个障碍.提出了处理复杂固体壁面的一种新的方法.复杂固体区域通过冻结随机分布并且达到平衡状态的DPD粒子代表;所冻结的DPD粒子位于临近流动区域的一个截距内;在靠近固体壁面的流动区域中设置流动反弹层,当流动DPD粒子进入此流动层后反弹回流动区域.应用这种固体壁面处理方法对简单流动区域的Poiseuille流动和复杂多孔介质内的流动进行了分析.研究表明,这种新的固体壁面处理方法能够有效模拟复杂固体区域,准确实施壁面边界条件.     

Accurate Solutions of the Navier-Stokes Equations Despite Unknown Outflow Boundary Data

A very common procedure when constructing boundary conditions for the time-dependent Navier-Stokes equations at artificial boundaries is to extrapolate the solution from grid points near the boundary to the boundary itself. For supersonic outflow, where all the characteristic variables leave the computational domain, this leads to accurate results. In the case of subsonic outflow, where one characteristic variable enters the computational domain, one cannot in general expect accurate solutions by this procedure. The problem with outflow boundary operators of extrapolation type at artificial boundaries with errors in the boundary data of order one will be investigated. Both the problem when the artificial outflow boundary is located in essentially uniform flow and the situation when the artificial outflow boundary is located in a flow field with large gradients are discussed. It will be shown, that in the special case when there are large gradients tangential to the boundary, extrapolation methods can be used even in the subsonic case.     

介观尺度流体绕流球体的耗散粒子动力学模拟

采用耗散粒子动力学(dissipative particle dynamics, DPD)方法, 对两平行平板间流体绕流三维球体进行了计算. 球体和平行平板由达到平衡状态的冻结DPD粒子组成, 流体在不同无量纲外力驱动下流动, 球体受力由组成球体的所有冻结DPD粒子求和得到. 流动达到充分发展后, 输出球体在流动方向的受力, 并计算球体的阻力系数, 与文献中的关联式进行了对比. 结果表明, 在Re≤qslant 100的范围内, DPD方法能较准确地计算出阻力系数, 在较大雷诺数时, 由于流     

介观尺度流体绕流球体的耗散粒子动力学模拟

采用耗散粒子动力学(dissipative particle dynamics, DPD)方法, 对两平行平板间流体绕流三维球体进行了计算. 球体和平行平板由达到平衡状态的冻结DPD粒子组成, 流体在不同无量纲外力驱动下流动, 球体受力由组成球体的所有冻结DPD粒子求和得到. 流动达到充分发展后, 输出球体在流动方向的受力, 并计算球体的阻力系数, 与文献中的关联式进行了对比. 结果表明, 在Re≤qslant 100的范围内, DPD方法能较准确地计算出阻力系数, 在较大雷诺数时, 由于流体的压缩性导致计算结果出现差异.     

The Navier-Stokes limit of stationary solutions of the nonlinear Boltzmann equation

We consider the flow of a gas in a channel whose walls are kept at fixed (different) temperatures. There is a constant external force parallel to the boundaries which may themselves also be moving. The system is described by the stationary Boltzmann equation to which are added Maxwellian boundary conditions with unit accommodation coefficient. We prove that when the temperature gap, the relative velocity of the planes, and the force are all sufficiently small, there is a solution which converges, in the hydrodynamic limit, to a local Maxwellian with parameters given by the stationary solution of the corresponding compressible Navier-Stokes equations with no-slip voundary conditions. Corrections to this Maxwellian are obtained in powers of the Knudsen number with a controlled remainder.     

A novel iterative direct-forcing immersed boundary method and its finite volume applications

We present a novel iterative immersed boundary (IB) method in which the body force updating is incorporated into the pressure iterations. Because the body force and pressure are solved simultaneously, the boundary condition on the immersed boundary can be fully verified. The computational costs of this iterative IB method is comparable to those of conventional IB methods. We also introduce an improved body force distribution function which transfers the body force in the discrete volume of IB points to surrounding Cartesian grids totally. To alleviate the demanding computational requirements of a full-resolved direct numerical simulation, a wall-layer model is presented. The accuracy and capability of the present method is verified by a variety of two- and three-dimensional numerical simulations, ranging from laminar flow past a cylinder and a sphere to turbulent flow around a cylinder. The improvement of the iterative IB method is fully demonstrated and the influences of different body force distribution strategies is discussed.     

Hydrodynamic limit of the stationary Boltzmann equation in a slab

We study the stationary solution of the Boltzmann equation in a slab with a constant external force parallel to the boundary and complete accommodation condition on the walls at a specified temperature. We prove that when the force is sufficiently small there exists a solution which converges, in the hydrodynamic limit, to a local Maxwellian with parameters given by the stationary solution of the corresponding compressible Navier-Stokes equations with no-slip boundary conditions. Corrections to this Maxwellian are obtained in powers of the Knudsen number with a controlled remainder.     

Pressure boundary conditions for computing incompressible flows with SPH

In Smoothed Particle Hydrodynamics (SPH) methods for fluid flow, incompressibility may be imposed by a projection method with an artificial homogeneous Neumann boundary condition for the pressure Poisson equation. This is often inconsistent with physical conditions at solid walls and inflow and outflow boundaries. For this reason open-boundary flows have rarely been computed using SPH. In this work, we demonstrate that the artificial pressure boundary condition produces a numerical boundary layer that compromises the solution near boundaries. We resolve this problem by utilizing a “rotational pressure-correction scheme” with a consistent pressure boundary condition that relates the normal pressure gradient to the local vorticity. We show that this scheme computes the pressure and velocity accurately near open boundaries and solid objects, and extends the scope of SPH simulation beyond the usual periodic boundary conditions.     

Simulation of viscous flows with undulatory boundaries. Part I: Basic solver

A numerical method for the simulation of viscous flows with undulatory walls and free surfaces is presented. The simulation domain is discretized by a boundary-fitted and time-dependent grid. The Navier–Stokes equations, subject to fully nonlinear kinematic and dynamic boundary conditions at the free surface and no-slip boundary condition at the wall, are simulated by a hybrid pseudo-spectral and finite difference method in space and a semi-implicit fractional-step method in time. The performance of the method is demonstrated by a series of test cases including flows over wavy boundaries, various surface waves, and interaction between vortices and free surfaces. Validation by convergence test and extensive comparisons with previous theoretical, experimental, and numerical studies indicate the accuracy and efficiency of the method. Finally, a simulation example of turbulence and free surface interaction is presented. Results show that the rich features of the free surface such as surface waves, splats, anti-splats, dimples, and scars are captured accurately. Characteristic vortical structures and variation of turbulence statistics in the near-surface region are also elucidated.     

Influence of wall motion on particle sedimentation using hybrid LB-IBM scheme

We integrate the lattice Boltzmann method (LBM) and immersed boundary method (IBM) to capture the coupling between a rigid boundary surface and the hydrodynamic response of an enclosed particle laden fluid. We focus on a rigid box filled with a Newtonian fluid where the drag force based on the slip velocity at the wall and settling particles induces the interaction. We impose an external harmonic oscillation on the system boundary and found interesting results in the sedimentation behavior. Our results reveal that the sedimentation and particle locations are sensitive to the boundary walls oscillation amplitude and the subsequent changes on the enclosed flow field. Two different particle distribution analyses were performed and showed the presence of an agglomerate structure of particles. Despite the increase in the amplitude of wall motion, the turbulence level of the flow field and distribution of particles are found to be less in quantity compared to the stationary walls. The integrated LBM-IBM methodology promised the prospect of an efficient and accurate dynamic coupling between a non-compliant bounding surface and flow field in a wide-range of systems. Understanding the dynamics of the fluid-filled box can be particularly important in a simulation of particle deposition within biological systems and other engineering applications.     

A current density conservative scheme for incompressible MHD flows at a low magnetic Reynolds number. Part I: On a rectangular collocated grid system

A consistent, conservative and accurate scheme has been designed to calculate the current density and the Lorentz force by solving the electrical potential equation for magnetohydrodynamics (MHD) at low magnetic Reynolds numbers and high Hartmann numbers on a finite-volume structured collocated grid. In this collocated grid, velocity (u), pressure (p), and electrical potential (φ) are located in the grid center, while current fluxes are located on the cell faces. The calculation of current fluxes on the cell faces is conducted using a conservative scheme, which is consistent with the discretization scheme for the solution of electrical potential Poisson equation. A conservative interpolation is used to get the current density at the cell center, which is used to conduct the calculation of Lorentz force at the cell center for momentum equations. We will show that both “conservative” and “consistent” are important properties of the scheme to get an accurate result for high Hartmann number MHD flows with a strongly non-uniform mesh employed to resolve the Hartmann layers and side layers of Hunt’s conductive walls and Shercliff’s insulated walls. A general second-order projection method has been developed for the incompressible Navier–Stokes equations with the Lorentz force included. This projection method can accurately balance the pressure term and the Lorentz force for a fully developed core flow. This method can also simplify the pressure boundary conditions for MHD flows.     

Rate-dependent slip of Newtonian liquid at smooth surfaces

Newtonian fluids were placed between molecularly smooth surfaces whose spacing was vibrated at spacings where the fluid responded as a continuum. Hydrodynamic forces agreed with predictions from the no-slip boundary condition only provided that flow rate (peak velocity normalized by spacing) was low, but implied partial slip when it exceeded a critical level, different in different systems, correlated with contact angle (surface wettability). With increasing flow rate and partially wetted surfaces, hydrodynamic forces became up to 2-4 orders of magnitude less than expected by assuming the no-slip boundary condition that is commonly stated in textbooks.     

A fast resurrected core-spreading vortex method with no-slip boundary conditions

To simulate two-dimensional viscous incompressible flows based on a scheme of blob splitting and merging, we developed a vortex method and employed a fast multipole method to speed the computation of velocities. The diffusion of the vortex sheet induced at a solid wall by the no-slip boundary conditions is first modeled according to the analytical solution of Koumoutsakos and then converted into discrete blobs in the vicinity of the wall. To prevent the vorticity from entering the solid body, we introduce a concept residual circulation in a sense that only a partial circulation of the vortex sheet is diffused into the flow field; the rest remains at the wall. Blobs near the wall are thus avoided. Blobs near the wall that might cause large fluctuations in the strength of the vortex sheet are handled similarly. The solver thus developed requires no grid-based remeshing. We applied this solver to simulate the flow induced with an impulsively initiated circular cylinder; the results agree satisfactorily with those of previous experimental and numerical investigations.     

Open and traction boundary conditions for the incompressible Navier–Stokes equations

We present numerical schemes for the incompressible Navier–Stokes equations (NSE) with open and traction boundary conditions. We use pressure Poisson equation (PPE) formulation and propose new boundary conditions for the pressure on the open or traction boundaries. After replacing the divergence free constraint by this pressure Poisson equation, we obtain an unconstrained NSE. For Stokes equation with open boundary condition on a simple domain, we prove unconditional stability of a first order semi-implicit scheme where the pressure is treated explicitly and hence is decoupled from the computation of velocity. Using either boundary condition, the schemes for the full NSE that treat both convection and pressure terms explicitly work well with various spatial discretizations including spectral collocation and C⁰ finite elements. Moreover, when Reynolds number is of O(1) and when the first order semi-implicit time stepping is used, time step size of O(1) is allowed in benchmark computations for the full NSE. Besides standard stability and accuracy check, various numerical results including flow over a backward facing step, flow past a cylinder and flow in a bifurcated tube are reported. Numerically we have observed that using PPE formulation enables us to use the velocity/pressure pairs that do not satisfy the standard inf–sup compatibility condition. Our results extend that of Johnston and Liu [H. Johnston, J.-G. Liu, Accurate, stable and efficient Navier–Stokes solvers based on explicit treatment of the pressure term. J. Comp. Phys. 199 (1) (2004) 221–259] which deals with no-slip boundary conditions only.     

Generation of Turbulent Inflow Data for Spatially-Developing Boundary Layer Simulations

A method for generating three-dimensional, time-dependent turbulent inflow data for simulations of complex spatially developing boundary layers is described. The approach is to extract instantaneous planes of velocity data from an auxiliary simulation of a zero pressure gradient boundary layer. The auxiliary simulation is also spatially developing, but generates its own inflow conditions through a sequence of operations where the velocity field at a downstream station is rescaled and re-introduced at the inlet. This procedure is essentially a variant of the Spalart method, optimized so that an existing inflow–outflow code can be converted to an inflow-generation device through the addition of one simple subroutine. The proposed method is shown to produce a realistic turbulent boundary layer which yields statistics that are in good agreement with both experimental data and results from direct simulations. The method is used to provide inflow conditions for a large eddy simulation (LES) of a spatially evolving boundary layer spanning a momentum thickness Reynolds number interval of 1530–2150. The results from the LES calculation are compared with those from other simulations that make use of more approximate inflow conditions. When compared with the approximate inflow generation techniques, the proposed method is shown to be highly accurate, with little or no adjustment of the solution near the inlet boundary. In contrast, the other methods surveyed produce a transient near the inlet that persists several boundary layer thicknesses downstream. Lack of a transient when using the proposed method is significant since the adverse effects of inflow errors are typically minimized through a costly upstream elongation of the mesh. Extension of the method for non-zero pressure gradients is also discussed.