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BY T. KRGER1, *, F. VARNIK2

1 Max-Planck-Institut

AND

D. RAABE1

fr Eisenforschung, Max-Planck-Strasse 1, 40237 Dsseldorf, Germany 2 Interdisciplinary Centre for Advanced Materials Simulation, Stiepeler Strasse 129, 44780 Bochum, Germany

In a suspension of extended objects such as colloidal particles, capsules or vesicles, the contribution of particles to the stress is usually evaluated by rst determining the stress originating from a single particle (e.g. via integrating the uid stress over the surface of a particle) and then adding up the contributions of individual particles. While adequate for a computation of the average stress over the entire system, this approach fails to correctly reproduce the local stress. In this work, we propose and validate a variant of the method of planes which overcomes this problem. The method is particularly suited for many-body interactions arising from, for example, shear and bending rigidity of red blood cells.

Keywords: lattice Boltzmann method; immersed boundary method; haemorheology; apparent viscosity; particle stress; method of planes

1. Introduction

Understanding the rheology of dense suspensions and emulsions is a complex eld in modern physics and engineering. For example, it is of practical importance to nd reliable constitutive laws for the rheology of suspensions of deformable particles, e.g. capsules, vesicles and red blood cells (RBCs), derived from microscopic properties such as particle shape and deformability. One quantity of central interest in such investigations is the stress tensor. The total stress is the sum of the uid and particle stresses, s(r , t ) = sf (r , t ) + sp (r , t ). Usually, the evaluation of the local uid stress sf (r , t ) does not pose a serious problem [13]. The major difculty is the computation of the local particle stress sp (r , t ). One may follow Batchelor [4] and use the uid stress information at the surface of the particles orequivalentlyemploy the approach presented by Ramanujan & Pozrikidis [5], who use the known membrane forces instead. When summed over all the particles, the correct volume-averaged particle stress may then be obtained. However, as will be shown in this paper, such particle-based methods yield incorrect results on the local stress. A common way to circumvent this problem is to study simple cases in which the macroscopic stress is constant over the entire channel cross section (e.g. planar Couette ow) or is known from analytical solutions of the momentum balance

*Author for correspondence (t.krueger@mpie.de). One contribution of 25 to a Theme Issue Discrete simulation of uid dynamics: applications.

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equation, as in the case of a Poiseuille ow (e.g. [6]) or Kolmogorov ow (e.g. [7]). A drawback of such a detour is that uctuations of local shear stress are not accessible, thus setting severe limits to an analysis of the underlying problem within the framework of statistical physics (recall, for example, that equilibrium uctuations of shear stress yield an independent measure of shear viscosity). The present article focuses on this issue for the case of suspensions of soft objects conned between two planar walls. Here, the term soft means that interaction potentials are differentiable so that a force can always be dened. We propose a method (a variant of the method of planes (MOP)) that allows the particle contribution to the local stress at any desired distance from a solid wall to be directly computed from interaction forces. As will be shown below, this method accurately reproduces the expected macroscopic behaviour of the local viscous shear stress while at the same time providing access to spatio-temporal uctuations of this important quantity.

2. Stress evaluation

We study a dense suspension of RBCs immersed in a Newtonian uid with shear viscosity h0 , which lls both the interior and exterior regions of the particles. Our simulation algorithm consists of a uid solver, a membrane model and a uidmembrane coupling scheme. For the uid, we use the D3Q19 Bhatnagar GrossKrook lattice Boltzmann method (LBM) [8] with a linearized equilibrium function in order to avoid inertia [9]. The interaction of the uid and the membrane is captured by the immersed boundary method (IBM) [10]. The membrane dynamics is derived from a constitutive model, and the strains in the membranes are evaluated using a nite-element method. A detailed description of the simulation method can be found in Krger et al. [9]. As already mentioned, in a particulate suspension, the total stress is the sum of the uid and particle stresses. Within the LBM, it is straightforward to evaluate the uid stress locally (e.g. [2,3]). We thus focus here on a computation of the particle stress at a given position and independent of any further assumptions. The effect of interactions on ow behaviour can be incorporated in the Navier Stokes equations either (i) by direct implementation of particle forces as a (spatially and temporally varying) external force eld or (ii) by introducing the particle stress tensor. The relation between membrane force density acting on the uid and particle stress is f (r , t ) = V sp (r , t ). (2.1) In the following, we restrict the discussion to the case of a suspension conned between two parallel walls, separated by Lz along the z -direction. Noting that f (r , t ) = N i F i (t )d(r r i (t )) (F i is the force on particle i and r i is its position) and integrating equation (2.1) along the x - and y -directions, one arrives at 1 A

N

Fi a (t )d(z zi (t )) =

i L L

v p S (z , t ), vz az

a = x , y, z ,

(2.2)

x y p p where we dened Sa z (z , t ) := 0 0 dx dy saz (r , t )/A, where A = Lx Ly (Lx and Ly being the lengths of the system along the x - and y -directions). Assuming that

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(a) wall

T. Krger et al.

(b) z z

z-axis

Figure 1. Sketch of the method of planes. The particle stress Saz (z , t ) is computed. (a ) (Lagrangian frame): membrane nodes that are on the right side of the plane (zi > z ) contribute with their negative force; nodes on the left side (zi < z ) with their positive force; see equation (2.3). (b ) (Eulerian frame): lattice nodes that are on the right side of the plane (Zj > z ) contribute with their negative force; nodes on the left side (Zj < z ) with their positive force; see equation (2.4). (Online version in colour.)

p

the particle contribution to the stress vanishes at the wall (which is always the case here), equation (2.2) can be integrated with respect to z . This gives

p Sa z (z , t ) =

1 A

z 0

1 dz Fi a (t )d(z zi (t )) = 2A

Fi a (t ) sgn(z zi (t )),

i

(2.3)

where sgn is the sign function. In deriving equation (2.3), we used the fact that the volume integral over particle force is identically zero (momentum conservation). Equation (2.3) gives the stress on a plane at z parallel to the walls (gure 1). The above approach is inspired by the so-called MOP, rst introduced by Todd et al. [11] for the case of a simple liquid and further examined by Varnik et al. [12] in the case of a polymer melt. To the best of our knowledge, an extension of the MOP to the case of extended particles immersed in a uid has not been proposed so far. The key point motivating the use of equation (2.3) in the case of interest to us is to realize that each individual membrane object (capsule, RBC) is represented by an ensemble of interacting nodes immersed in the ambient uid. If we identify these membrane nodes as point particles, the fact that the thus dened point particles belong to extended objects plays no role in a computation of the particle stress. Thus, the index i in equation (2.3) species a node, and the sum runs over all the membrane nodes in the system. Note that the forces F i in equation (2.3) do not necessarily have to be pair forces. This is essential for the applicability of the method in the present case since strain and bending resistances of the membranes effectively originate from many-particle interactions. A priori, the uid stress is known on the Eulerian lattice while forces needed for the evaluation of the particle stress are computed on the Lagrangian mesh. Owing to the fact thatin the present studyboth systems are coupled by non-local IBM interpolations [9,10], this results in a weak but observable numerical noise of the total stress (data not shown). This problem is solved by rst computing, via IBM interpolations, particle forces on the Eulerian grid and then applying the

Phil. Trans. R. Soc. A (2011)

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p MOP to obtain the particle stress Sxz (z , t ) completely in the Eulerian system. Equation (2.3) then reads p (z , t ) = Sxz

1 2A

Fjx (t ) sgn(z Zj ),

j

(2.4)

where the sum runs over all lattice nodes j and Fjx (t ) is the x -component of the force acting on node j at time t . This approach is reasonable since membrane forces are visible through their action on the uid only. As the uid stress is computed at the uid nodes, the particle stress should also be evaluated at p p (Z + (Z , t ) = (Sxz those coordinates. For this purpose, we employ the relation Sxz p DZ /2, t ) + Sxz (Z DZ /2, t ))/2, i.e. we take the average of two planes separated by one lattice constant DZ , where each plane is in the middle of two lattice grid lines (see gure 1). It is easy to see that this approach is equivalent to applying the MOP directly to a plane located at position Z on the Eulerian grid, ignoring all nodes on that plane. This is because, within the former approach, the contribution of the nodes directly on the plane at Z is taken twice but with different signs, thus leading to its cancellation.

3. Results

We consider the ow between two planar walls placed along the z -axis at positions z = 0 and z = D and moving along the x -axis with velocities uw , respectively (no external forces). This denes a global shear rate of g = 2uw /D . In such a set-up, it follows from the momentum balance equation that the xz -component (shear component) of the macroscopic deviatoric stress tensor is constant along the z -direction, sxz (z ) = const. (macroscopic means that instantaneous uctuations are averaged out). It is important to realize that this relation is valid for any ow prole and constitutive law of the uid. It thus provides an excellent test case for our approach. In the following, all simulation quantities are given in lattice units, i.e. DZ = 1, Dt = 1 and r = 1. We have performed six series of simulations with wall-to-wall separations D = 15, . . . , 90 in steps of 15. The size of the simulation boxes, including the bounce-back walls, is 90 90 (D + 2) (table 1), with full periodicity along the x - and y -axes. The shear ow is imposed by moving bottom and top walls at z = 0 and z = D via the bounce-back boundary condition [1]. In order to maintain the same average shear rate, the wall velocity increases linearly with the wall-towall distance and is 0.06 for the largest simulation box (table 1). Each series consists of 10 independent simulation runs with different random initial RBC congurations. The results in each series have been averaged in order to improve the ensemble averages. The LBM relaxation parameter is t = 1, and the two-point IBM interpolation stencil has been used [9]. The RBCs have a large radius r = 9 and are discretized using 1620 triangular faces each (gure 2). The number of RBCs has been chosen in such a way that the haematocrit is 46.7 per cent in all studied cases (table 1). Each simulation ran for 50 000 time steps (according to nearly 67 inverse shear rates). The rst 10 000 time steps have been omitted, thus neglecting transients. The remaining data have been used for time averaging (observables have been evaluated at every 100th time step).

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(a)

T. Krger et al.

(b)

Figure 2. (a ) Membrane mesh of a RBC with 1620 triangular faces. The large (small) diameter of a RBC is 18 (approx. 6) lattice units. (b ) Snapshot of a simulation with channel width D = 90 and 300 RBCs. (Online version in colour.) Table 1. Simulation parameters and results. Collection of the lattice size, the number of RBCs, the p wall velocity uw , the volume- and time-averaged particle shear stress sxz , and the resulting relative apparent viscosity h/h0 (h0 is the viscosity of the pure ambient uid, i.e. in the absence of RBCs) 104 in all cases studied. as a function of wall distance D . The volume-averaged uid stress is 2.2 Note that the relative apparent viscosity is nearly identical for all wall-to-wall separations. D 15 30 45 60 75 90 lattice size 90 90 17 90 90 32 90 90 47 90 90 62 90 90 77 90 90 92 RBCs 50 100 150 200 250 300 uw 0.01 0.02 0.03 0.04 0.05 0.06 sxz 9.42 104 9.83 104 1.00 103 1.01 103 1.01 103 1.01 103

p

Figure 3 contains the central result of our work. It compares the present method with a computation of local shear stress using particle-based approaches, i.e. by computing the stress over each individual cell and then adding the contributions of all the cells whose centre of mass is within the interval [Z 1/2, Z + 1/2]. While the latter approach fails to satisfy the requirement of a constant macroscopic shear stress across the channel, the proposed method perfectly fulls this condition. We have seen this behaviour in all the cases studied. Generally, the particle-based total stress reects oscillations of the particle density (data not shown), while the new approach is free of this artefact. Indeed, such an ad hoc denition of the local stress must reect, at least to some extent, the concentration prole of particles [12]. We emphasize that, when averaged over the entire simulation cell, both methods yield the same resultup to relative deviations of the order of 103 or less. The basic difference is thus in the evaluation of the local shear stress. This, however, is a major point when it comes to determining the local shear viscosity, which is the ratio of the local shear stress and the local rate of shear. As mentioned in 1, the knowledge of macroscopic stress may help to alleviate

Phil. Trans. R. Soc. A (2011)

(a)

0.0025 0.0020

stress (LU)

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z=0 z = 45.5 z = 90

(b)

wall stress total stress fluid stress particle stress

total stress

50 000

15

30

60 45 z (LU)

75

90

Figure 3. Stress proles obtained within (a ) the particle-based method and (b ) the present approach for the case of a dense suspension of RBCs (46.7% volume fraction) in a planar Couette cell (wall-to-wall distances D = 90 15d , d denoting the small diameter of a RBC). The timeaveraged particle, uid and total stresses are shown together with the wall stress. The solid lines are intended as a guide. The legend in (a ) is also valid for (b ). Note that, in the present ow situation, the total stresswhen averaged over uctuationsis expected to be constant across the channel. The inset in (b ) shows the temporal uctuations of the total stress at different z -positions as indicated. Note that the kinetic contribution to the stress is disregarded both in (a ) and (b ) since the Reynolds number is negligible. (Online version in colour.)

Figure 4. Relative apparent viscosity proles, h(z )/h0 (h0 is the uid viscosity in the absence of RBCs), for all tested wall-to-wall distances D as a function of transverse coordinate z . Since the ow problem is symmetric, the proles have been symmetrized and are only shown for one half of the channel (between 0 and D /2). The solid lines are intended as a guide. As the channel width decreases, the amplitude of wall effects increases and the position of the maximum viscosity is slightly shifted towards the wall. (Online version in colour.)

this problem. It does, however, not provide any access to the uctuations of the local stress. In contrast to this, uctuations of the local stress are a natural result of the present method (see the inset of gure 3b ). In gure 4, wall effects can easily be identied. In particular, the local viscosity is highest in a region close to the wall. The maximum and the location of this viscosity peak depend on the wall distance D . For a similar model to that in

Phil. Trans. R. Soc. A (2011)

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T. Krger et al.

(b) 0.0012 wall stress total stress fluid stress particle stress

stress (LU)

0.0008

0.0004

10

15 z (LU)

20

25

30

Figure 5. Simulation of a single capsule in shear ow (radius of the undeformed capsule is r = 9, the channel width (wall-to-wall distance) is D = 30, the velocity of either wall is uw = 0.05). (a ) Snapshot of the simulation and (b ) stress distribution. The solid lines are intended as a guide. The kinetic contribution to the stress is disregarded since the Reynolds number is negligible. (Online version in colour.)

the present work, Doddi & Bagchi [6] also observed an increase in viscosity near the walls in a Poiseuille ow. Varnik & Binder [13], on the other hand, reported a signicant increase (by two orders of magnitude) in the local viscosity of a polymer melt close to a solid substrate. However, suspensions of deformable particles usually exhibit a shear-thinning behaviour (e.g. the experiments of Chien [14] on RBCs), which depends on the applied shear rate or stress. In a Poiseuille ow, the stress varies linearly with distance from the wall and thus leads to a locally variable shear thinning [15], which superimposes the wall effects. Indeed, since the stress increases when approaching the walls, this would contribute to a corresponding decrease in viscosity owing to shear thinning. The observed increase in local shear viscosity in g. 15 of Doddi & Bagchi [6] thus results from the competition between two opposite effects: the connement effectsleading to an increase in local viscosity when approaching the wallas opposed to variable stress effects that tend to decrease it. In the present study, on the other hand, the macroscopic stress is constant across the channel, which allows a separation of wall effects from inuences related to shear thinning. The strength of the present approach is further highlighted in gure 5. Clearly, the proposed method reproduces the expected constant macroscopic shear stress prole even in the case of a single capsule. Note that, in this case, the methods introduced by Batchelor [4], Ramanujan & Pozrikidis [5] and Ladd [1] would yield a single datum point as the average over the entire capsule.

4. Conclusions

A new approach for the evaluation of the local particle stress in immersed boundary lattice Boltzmann simulations is proposed and tested. It is possible to compute the particle stress as a function of the transverse coordinate independently of macroscopic assumptions. The spatial resolution is the same as that for the viscous uid stress in the LBM.

Phil. Trans. R. Soc. A (2011)

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The proposed method accurately recovers the constancy of shear stress in simple shear ow, even for a dense suspension of RBCs (46.7% volume fraction) with highly inhomogeneous viscosity. The volume average of the shear stress obtained with the newly proposed method equals the values calculated from two other methods which, however, fail to provide the correct behaviour of the local stress. Even though there are ways, in the case of simple ow situations, to obtain the macroscopic average of the local shear stress, these approaches do not provide any access to stress uctuationsa quantity of great importance within the framework of statistical physics. The problem is also solved within the present approach. Finally, we show that the method works perfectly even in the case of a single object in a linear shear ow.

This project has been supported by DFG grant VA205/5-1.

References

1 Ladd, A. J. C. 1994 Numerical simulations of particulate suspensions via a discretized Boltzmann equation. I. Theoretical foundation. J. Fluid Mech. 271, 285309. (doi:10.1017/ S0022112094001771) 2 Krger, T., Varnik, F. & Raabe, D. 2009 Shear stress in lattice Boltzmann simulations. Phys. Rev. E 79, 046704. (doi:10.1103/PhysRevE.79.046704) 3 Krger, T., Varnik, F. & Raabe, D. 2010 Second-order convergence of the deviatoric stress tensor in the standard BhatnagarGrossKrook lattice Boltzmann method. Phys. Rev. E 82, 025701(R). (doi:10.1103/PhysRevE.82.025701) 4 Batchelor, G. K. 1970 The stress system in a suspension of force-free particles. J. Fluid Mech. 41, 545570. (doi:10.1017/S0022112070000745) 5 Ramanujan, S. & Pozrikidis, C. 1998 Deformation of liquid capsules enclosed by elastic membranes in simple shear ow: large deformations and the effect of uid viscosities. J. Fluid Mech. 361, 117143. (doi:10.1017/S0022112098008714) 6 Doddi, S. K. & Bagchi, P. 2009 Three-dimensional computational modeling of multiple deformable cells owing in microvessels. Phys. Rev. E 79, 046318. (doi:10.1103/PhysRevE. 79.046318) 7 Janoschek, F., Mancini, F., Harting, J. & Toschi, F. 2011 Rotational behaviour of red blood cells in suspension: a mesoscale simulation study. Phil. Trans. R. Soc. A 369, 23372344. (doi:10.1098/rsta.2011.0086) 8 Qian, Y.-H., dHumieres, D. & Lallemand, P. 1992 Lattice BGK models for NavierStokes equation. Europhys. Lett. 17, 479484. (doi:10.1209/0295-5075/17/6/001) 9 Krger, T., Varnik, F. & Raabe, D. 2010 Efcient and accurate simulations of deformable particles immersed in a uid using a combined immersed boundary lattice Boltzmann nite element method. Comput. Math. Appl. (doi:10.1016/j.camwa.2010.03.057) 10 Peskin, C. S. 2002 The immersed boundary method. Acta Numer. 11, 479517. (doi:10.1017/ S0962492902000077) 11 Todd, B. D., Evans, D. J. & Daivis, P. J. 1995 Pressure tensor for inhomogeneous uids. Phys. Rev. E 52, 16271638. (doi:10.1103/PhysRevE.52.1627) 12 Varnik, F., Baschnagel, J. & Binder, K. 2000 Molecular dynamics results on the pressure tensor of polymer lms. J. Chem. Phys. 113, 44444453. (doi:10.1063/1.1288390) 13 Varnik, F. & Binder, K. 2002 Shear viscosity of a supercooled polymer melt via non-equilibrium molecular dynamics simulations. J. Chem. Phys. 117, 63366349. (doi:10.1063/1.1503770) 14 Chien, S. 1970 Shear dependence of effective cell volume as a determinant of blood viscosity. Science 168, 977979. (doi:10.1126/science.168.3934.977) 15 Varnik, F. & Raabe, D. 2008 Prole blunting and ow blockage in a yield-stress uid: a molecular dynamics study. Phys. Rev. E 77, 011504. (doi:10.1103/PhysRevE.77.011504)

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