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Coupling an Incompressible Fluctuating Fluid with Suspended - - PowerPoint PPT Presentation

Coupling an Incompressible Fluctuating Fluid with Suspended Structures Aleksandar Donev Courant Institute, New York University & Rafael Delgado-Buscalioni, UAM Florencio Balboa Usabiaga, UAM Boyce Griffith , Courant Engineering Sciences and


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SLIDE 1

Coupling an Incompressible Fluctuating Fluid with Suspended Structures

Aleksandar Donev

Courant Institute, New York University & Rafael Delgado-Buscalioni, UAM Florencio Balboa Usabiaga, UAM Boyce Griffith, Courant

Engineering Sciences and Applied Mathematics Northwestern University May 20th 2013

  • A. Donev (CIMS)

IICM 5/20/2013 1 / 46

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SLIDE 2

Outline

1

Fluctuating Hydrodynamics

2

Incompressible Inertial Coupling

3

Numerics

4

Results

5

Outlook

  • A. Donev (CIMS)

IICM 5/20/2013 2 / 46

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SLIDE 3

Levels of Coarse-Graining

Figure: From Pep Espa˜ nol,“Statistical Mechanics of Coarse-Graining”

  • A. Donev (CIMS)

IICM 5/20/2013 3 / 46

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SLIDE 4

Fluctuating Hydrodynamics

Continuum Models of Fluid Dynamics

Formally, we consider the continuum field of conserved quantities U(r, t) =   ρ j e   ∼ = U(r, t) =

  • i

  mi miυi miυ2

i /2

  δ [r − ri(t)] , where the symbol ∼ = means that U(r, t) approximates the true atomistic configuration U(r, t) over long length and time scales. Formal coarse-graining of the microscopic dynamics has been performed to derive an approximate closure for the macroscopic dynamics. This leads to SPDEs of Langevin type formed by postulating a white-noise random flux term in the usual Navier-Stokes-Fourier equations with magnitude determined from the fluctuation-dissipation balance condition, following Landau and Lifshitz.

  • A. Donev (CIMS)

IICM 5/20/2013 5 / 46

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SLIDE 5

Fluctuating Hydrodynamics

Incompressible Fluctuating Navier-Stokes

We will consider a binary fluid mixture with mass concentration c = ρ1/ρ for two fluids that are dynamically identical, where ρ = ρ1 + ρ2. Ignoring density and temperature fluctuations, equations of incompressible isothermal fluctuating hydrodynamics are ∂tv + v · ∇v = − ∇π + ν∇2v + ∇ ·

  • 2νρ−1 kBT W
  • ∂tc + v · ∇c =χ∇2c + ∇ ·
  • 2mχρ−1 c(1 − c) W(c)
  • ,

where the kinematic viscosity ν = η/ρ, and π is determined from incompressibility, ∇ · v = 0. We assume that W can be modeled as spatio-temporal white noise (a delta-correlated Gaussian random field), e.g., Wij(r, t)W⋆

kl(r′, t′) = (δikδjl + δilδjk) δ(t − t′)δ(r − r′).

  • A. Donev (CIMS)

IICM 5/20/2013 6 / 46

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Fluctuating Hydrodynamics

Fluctuating Navier-Stokes Equations

Adding stochastic fluxes to the non-linear NS equations produces ill-behaved stochastic PDEs (solution is too irregular). No problem if we linearize the equations around a steady mean state, to obtain equations for the fluctuations around the mean, U = U + δU = U0 + δU. Finite-volume discretizations naturally impose a grid-scale regularization (smoothing) of the stochastic forcing. A renormalization of the transport coefficients is also necessary [1]. We have algorithms and codes to solve the compressible equations (collocated and staggered grid), and recently also the incompressible and low Mach number ones (staggered grid) [2, 3]. Solving these sort of equations numerically requires paying attention to discrete fluctuation-dissipation balance, in addition to the usual deterministic difficulties [4, 5].

  • A. Donev (CIMS)

IICM 5/20/2013 7 / 46

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SLIDE 7

Fluctuating Hydrodynamics

Finite-Volume Schemes

ct = −v · ∇c + χ∇2c + ∇ ·

  • 2χW
  • = ∇ ·
  • −cv + χ∇c +
  • 2χW
  • Generic finite-volume spatial discretization

ct = D

  • (−Vc + Gc) +
  • 2χ/ (∆t∆V )W
  • ,

where D : faces → cells is a conservative discrete divergence, G : cells → faces is a discrete gradient. Here W is a collection of random normal numbers representing the (face-centered) stochastic fluxes. The divergence and gradient should be duals, D⋆ = −G. Advection should be skew-adjoint (non-dissipative) if ∇ · v = 0, (DV)⋆ = − (DV) if (DV) 1 = 0.

  • A. Donev (CIMS)

IICM 5/20/2013 8 / 46

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SLIDE 8

Fluctuating Hydrodynamics

Temporal Integration

∂tv = −∇π + ν∇2v + ∇ ·

  • 2νρ−1 kBT W
  • We use a Crank-Nicolson method for velocity with a Stokes solver for

pressure: vn+1 − vn ∆t + Gπn+ 1

2

= νLv vn + vn+1 2

  • +

2νkBT ρ∆t 1

2

DwWn Dvn+1 = 0. This coupled velocity-pressure Stokes linear system can be solved efficiently even in the presence of non-periodic boundaries by using a preconditioned Krylov iterative solver. The nonlinear terms such as v · ∇v and v · ∇c are handled explicitly using a predictor-corrector approach [5].

  • A. Donev (CIMS)

IICM 5/20/2013 9 / 46

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SLIDE 9

Fluctuating Hydrodynamics

Giant Fluctuations in Diffusive Mixing

Snapshots of concentration in a miscible mixture showing the development

  • f a rough diffusive interface between two miscible fluids in zero gravity

[1, 2, 3]. A similar pattern is seen over a broad range of Schmidt numbers and is affected strongly by nonzero gravity.

  • A. Donev (CIMS)

IICM 5/20/2013 10 / 46

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SLIDE 10

Fluctuating Hydrodynamics

Giant Fluctuations in FRAP

  • A. Donev (CIMS)

IICM 5/20/2013 11 / 46

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Incompressible Inertial Coupling

Fluid-Structure Coupling

We want to construct a bidirectional coupling between a fluctuating fluid and a small spherical Brownian particle (blob). Macroscopic coupling between flow and a rigid sphere:

No-slip boundary condition at the surface of the Brownian particle. Force on the bead is the integral of the (fluctuating) stress tensor over the surface.

The above two conditions are questionable at nanoscales, but even worse, they are very hard to implement numerically in an efficient and stable manner. We saw already that fluctuations should be taken into account at the continuum level.

  • A. Donev (CIMS)

IICM 5/20/2013 13 / 46

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Incompressible Inertial Coupling

Brownian Particle Model

Consider a Brownian “particle”of size a with position q(t) and velocity u = ˙ q, and the velocity field for the fluid is v(r, t). We do not care about the fine details of the flow around a particle, which is nothing like a hard sphere with stick boundaries in reality anyway. Take an Immersed Boundary Method (IBM) approach and describe the fluid-blob interaction using a localized smooth kernel δa(∆r) with compact support of size a (integrates to unity). Often presented as an interpolation function for point Lagrangian particles but here a is a physical size of the particle (as in the Force Coupling Method (FCM) of Maxey et al). We will call our particles“blobs”since they are not really point particles.

  • A. Donev (CIMS)

IICM 5/20/2013 14 / 46

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Incompressible Inertial Coupling

Local Averaging and Spreading Operators

Postulate a no-slip condition between the particle and local fluid velocities, ˙ q = u = [J (q)] v =

  • δa (q − r) v (r, t) dr,

where the local averaging linear operator J(q) averages the fluid velocity inside the particle to estimate a local fluid velocity. The induced force density in the fluid because of the particle is: f = −λδa (q − r) = − [S (q)] λ, where the local spreading linear operator S(q) is the reverse (adjoint)

  • f J(q).

The physical volume of the particle ∆V is related to the shape and width of the kernel function via ∆V = (JS)−1 =

  • δ2

a (r) dr

−1 . (1)

  • A. Donev (CIMS)

IICM 5/20/2013 15 / 46

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SLIDE 14

Incompressible Inertial Coupling

Fluid-Structure Direct Coupling

The equations of motion in our coupling approach are postulated to be [6] ρ (∂tv + v · ∇v) = −∇π − ∇ · σ − [S (q)] λ + ’thermal’ drift me ˙ u = F (q) + λ s.t. u = [J (q)] v and ∇ · v = 0, where λ is the fluid-particle force, F (q) = −∇U (q) is the externally applied force, and me is the excess mass of the particle. The stress tensor σ = η

  • ∇v + ∇Tv
  • + Σ includes viscous

(dissipative) and stochastic contributions. The stochastic stress Σ = (kBTη)1/2 W + WT drives the Brownian motion. In the existing (stochastic) IBM approaches inertial effects are ignored, me = 0 and thus λ = −F.

  • A. Donev (CIMS)

IICM 5/20/2013 16 / 46

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SLIDE 15

Incompressible Inertial Coupling

Momentum Conservation

In the standard approach a frictional (dissipative) force λ = −ζ (u − Jv) is used instead of a constraint. In either coupling the total particle-fluid momentum is conserved, P = meu +

  • ρv (r, t) dr,

dP dt = F. Define a momentum field as the sum of the fluid momentum and the spreading of the particle momentum, p (r, t) = ρv + meSu = (ρ + meSJ) v. Adding the fluid and particle equations gives a local momentum conservation law ∂tp = −∇π − ∇ · σ − ∇ ·

  • ρvvT + meS
  • uuT

+ SF.

  • A. Donev (CIMS)

IICM 5/20/2013 17 / 46

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SLIDE 16

Incompressible Inertial Coupling

Effective Inertia

Eliminating λ we get the particle equation of motion m ˙ u = ∆V J (∇π + ∇ · σ) + F + blob correction, where the effective mass m = me + mf includes the mass of the “excluded”fluid mf = ρ∆V = ρ (JS)−1 . For the fluid we get the effective equation ρeff∂tv = −

  • ρ (v · ∇) + meS
  • u · ∂

∂qJ

  • v − ∇π − ∇ · σ + SF

where the effective mass density matrix (operator) is ρeff = ρ + mePSJP, where P is the L2 projection operator onto the linear subspace ∇ · v = 0, with the appropriate BCs.

  • A. Donev (CIMS)

IICM 5/20/2013 18 / 46

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SLIDE 17

Incompressible Inertial Coupling

Fluctuation-Dissipation Balance

One must ensure fluctuation-dissipation balance in the coupled fluid-particle system. We can eliminate the particle velocity using the no-slip constraint, so

  • nly v and q are independent DOFs.

This really means that the stationary (equilibrium) distribution must be the Gibbs distribution P (v, q) = Z −1 exp [−βH] where the Hamiltonian (coarse-grained free energy) is H (v, q) = U (q) + me u2 2 +

  • ρv2

2 dr. = U (q) + vTρeffv 2 dr No entropic contribution to the coarse-grained free energy because

  • ur formulation is isothermal and the particles do not have internal

structure.

  • A. Donev (CIMS)

IICM 5/20/2013 19 / 46

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SLIDE 18

Incompressible Inertial Coupling

contd.

A key ingredient of fluctuation-dissipation balance is that that the fluid-particle coupling is non-dissipative, i.e., in the absence of viscous dissipation the kinetic energy H is conserved. Crucial for energy conservation is that J(q) and S(q) are adjoint, S = J⋆, (Jv) · u =

  • v · (Su) dr =
  • δa (q − r) (v · u) dr.

(2) The dynamics is not incompressible in phase space and“thermal drift”correction terms need to be included [7], but they turn out to vanish for incompressible flow (gradient of scalar). The spatial discretization should preserve these properties: discrete fluctuation-dissipation balance (DFDB).

  • A. Donev (CIMS)

IICM 5/20/2013 20 / 46

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SLIDE 19

Numerics

Numerical Scheme

Both compressible (explicit) and incompressible schemes have been implemented by Florencio Balboa (UAM) on GPUs. Spatial discretization is based on previously-developed staggered schemes for fluctuating hydro [2] and the IBM kernel functions of Charles Peskin. Temporal discretization follows a second-order splitting algorithm (move particle + update momenta), and is limited in stability only by advective CFL. The scheme ensures strict conservation of momentum and (almost exactly) enforces the no-slip condition at the end of the time step. Continuing work on temporal integrators that ensure the correct equilibrium distribution and diffusive (Brownian) dynamics.

  • A. Donev (CIMS)

IICM 5/20/2013 22 / 46

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SLIDE 20

Numerics

Spatial Discretization

IBM kernel functions of Charles Peskin are used to average Jv ≡

  • k∈grid

d

  • α=1

φa [qα − (rk)α]

  • vk.

Discrete spreading operator S = (∆Vf )−1 J⋆ (SF)k = (∆x∆y∆z)−1 d

  • α=1

φa [qα − (rk)α]

  • F.

The discrete kernel function φa gives translational invariance

  • k∈grid

φa (q − rk) = 1 and

  • k∈grid

(q − rk) φa (q − rk) = 0,

  • k∈grid

φ2

a (q − rk)

= ∆V −1 = const., (3) independent of the position of the (Lagrangian) particle q relative to the underlying (Eulerian) velocity grid.

  • A. Donev (CIMS)

IICM 5/20/2013 23 / 46

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SLIDE 21

Numerics

Temporal Discretization

Predict particle position at midpoint: qn+ 1

2 = qn + ∆t

2 Jnvn. Solve the coupled constrained momentum conservation equations for vn+1 and un+1 and the Lagrange multipliers πn+ 1

2 and

λn+ 1

2 (hard to do efficiently!)

ρvn+1 − vn ∆t + ∇πn+ 1

2

= −∇ ·

  • ρvvT + σ

n+ 1

2 − Sn+ 1 2 λn+ 1 2

meun+1 = meun + ∆t Fn+ 1

2 + ∆t λn+ 1 2

∇ · vn+1 = un+1 = Jn+ 1

2 vn+1 +

  • Jn+ 1

2 − Jn

vn, (4) Correct particle position, qn+1 = qn + ∆t 2 Jn+ 1

2

vn+1 + vn .

  • A. Donev (CIMS)

IICM 5/20/2013 24 / 46

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SLIDE 22

Numerics

Temporal Integrator (sketch)

Predict particle position at midpoint: qn+ 1

2 = qn + ∆t

2 Jnvn. Solve unperturbed fluid equation using stochastic Crank-Nicolson for viscous+stochastic: ρ˜ vn+1 − vn ∆t + ∇˜ π = η 2∇2 ˜ vn+1 + vn + ∇ · Σn + Sn+ 1

2 Fn+ 1 2 + adv.

∇ · ˜ vn+1 = 0, where we use the Adams-Bashforth method for the advective (kinetic) fluxes, and the discretization of the stochastic flux is described in Ref. [2], Σn = kBTη ∆V ∆t 1/2 (Wn) + (Wn)T , where Wn is a (symmetrized) collection of i.i.d. unit normal variates.

  • A. Donev (CIMS)

IICM 5/20/2013 25 / 46

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SLIDE 23

Numerics

contd.

Solve for inertial velocity perturbation from the particle ∆v (too technical to present), and update: vn+1 = ˜ vn+1 + ∆v. If neutrally-buyoant me = 0 this is a non-step, ∆v = 0. Update particle velocity in a momentum conserving manner, un+1 = Jn+ 1

2 vn+1 + slip correction.

Correct particle position, qn+1 = qn + ∆t 2 Jn+ 1

2

vn+1 + vn .

  • A. Donev (CIMS)

IICM 5/20/2013 26 / 46

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SLIDE 24

Numerics

Implementation

With periodic boundary conditions all required linear solvers (Poisson, Helmholtz) can be done using FFTs only. Florencio Balboa has implemented the algorithm on GPUs using CUDA in a public-domain code (combines compressible and incompressible algorithms): https://code.google.com/p/fluam Our implicit algorithm is able to take a rather large time step size, as measured by the advective and viscous CFL numbers: α = V ∆t ∆x , β = ν∆t ∆x2 , (5) where V is a typical advection speed. Note that for compressible flow there is a sonic CFL number αs = c∆t/∆x ≫ α, where c is the speed of sound. Our scheme should be used with α 1. The scheme is stable for any β, but to get the correct thermal dynamics one should use β 1.

  • A. Donev (CIMS)

IICM 5/20/2013 27 / 46

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SLIDE 25

Results

Equilibrium Radial Correlation Function

1 2 3 4 r / σ 0.5 1 1.5 RDF g(r)

me=0 me=mf Monte Carlo

Figure: Equilibrium radial distribution function g2 (r) for a suspension of blobs interacting with a repulsive LJ (WCA) potential.

  • A. Donev (CIMS)

IICM 5/20/2013 29 / 46

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SLIDE 26

Results

Hydrodynamic Interactions

0.5 1 2 4 8 Distance d/RH 4 8 12 16 20 F / FStokes

me=mf, α=0.01 me=mf, α=0.1 me=mf, α=0.25 Rotne-Prager (RP) RP + Lubrication RPY

Figure: Effective hydrodynamic force between two approaching blobs at small Reynolds numbers,

F FSt = − 2F0 6πηRHvr .

  • A. Donev (CIMS)

IICM 5/20/2013 30 / 46

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SLIDE 27

Results

Velocity Autocorrelation Function

We investigate the velocity autocorrelation function (VACF) for the immersed particle C(t) = u(t0) · u(t0 + t) From equipartition theorem C(0) = u2 = d kBT

m .

However, for an incompressible fluid the kinetic energy of the particle that is less than equipartition, u2 =

  • 1 +

mf (d − 1)m −1 d kBT m

  • ,

as predicted also for a rigid sphere a long time ago, mf /m = ρ′/ρ. Hydrodynamic persistence (conservation) gives a long-time power-law tail C(t) ∼ (kT/m)(t/tvisc)−3/2 not reproduced in Brownian dynamics.

  • A. Donev (CIMS)

IICM 5/20/2013 31 / 46

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SLIDE 28

Results

Numerical VACF

10

  • 4

10

  • 3

10

  • 2

10

  • 1

10 10

1

t / tν 0.2 0.4 0.6 0.8 1 C(t) / (kT/m)

Rigid sphere c=16 c=8 c=4 c=2 c=1 Incompress.

10

  • 1

10 10

1

10

  • 2

10

Figure: VACF for a blob with me = mf = ρ∆V .

  • A. Donev (CIMS)

IICM 5/20/2013 32 / 46

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SLIDE 29

Results

Diffusive Dynamics

At long times, the motion of the particle is diffusive with a diffusion coefficient χ = limt→∞ χ(t) = ∞

t=0 C(t)dt, where

χ(t) = ∆q2(t) 2t = 1 2dt [q(t) − q(0)]2. The Stokes-Einstein relation predicts χ = kBT µ (Einstein) and χSE = kBT 6πηRH (Stokes), (6) where for our blob with the 3-point kernel function RH ≈ 0.9∆x. The dimensionless Schmidt number Sc = ν/χSE controls the separation of time scales between v (r, t) and q(t). Self-consistent theory [1] predicts a correction to Stokes-Einstein’s relation for small Sc, χ

  • ν + χ

2

  • =

kBT 6πρRH .

  • A. Donev (CIMS)

IICM 5/20/2013 33 / 46

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SLIDE 30

Results

Stokes-Einstein Corrections

1 2 4 8 16 32 64 128 256 Schmidt number Sc 0.8 0.9 1 χ / χSE

Self-consistent theory From VACF integral From mobility

Figure: Corrections to Stokes-Einstein with changing viscosity ν = η/ρ, me = mf = ρ∆V .

  • A. Donev (CIMS)

IICM 5/20/2013 34 / 46

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SLIDE 31

Results

Stokes-Einstein Corrections (2D)

1 2 4 8 16 32 64 128 256 Approximate Sc=ν/χSE 0.6 0.7 0.8 0.9 1 χ / SE 3pt kernel 4pt kernel χ (ν+χ/2) = const χ (ν+χ) = const

Figure: Corrections to Stokes-Einstein with changing viscosity ν = η/ρ, me = mf = ρ∆V .

  • A. Donev (CIMS)

IICM 5/20/2013 35 / 46

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SLIDE 32

Results

Passively-Advected (Fluorescent) Tracers

  • A. Donev (CIMS)

IICM 5/20/2013 36 / 46

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SLIDE 33

Results

Larger Reynolds Numbers

0.01 1 100

Particle Re

1 2 4 8 16

F / FStokes

Incompressible (1024x32x32) Incompressible (512x32x32) Incompressible (256x32x32) Compressible (64x64x64) Empirical 1+0.15 Re

0.687

Figure: Drag force on a blob particle in a periodic domain as a function of the particle Reynolds number Re = 2RH u/ν, normalized by the Stokes drag.

  • A. Donev (CIMS)

IICM 5/20/2013 37 / 46

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SLIDE 34

Outlook

Overdamped Limit (me = 0)

[With Eric Vanden-Eijnden] In the overdamped limit, in which momentum diffuses much faster than the particles, the motion of the blob at the diffusive time scale can be described by the fluid-free Stratonovich stochastic differential equation ˙ q = µF + J (q) ◦ v where the random advection velocity is a white-in-time process is the solution of the steady Stokes equation ∇π = ν∇2v + ∇ ·

  • 2νρ−1 kBT W
  • such that ∇ · v = 0,

and the blob mobility is given by the Stokes solution operator L−1, µ (q) = −J (q) L−1S (q) .

  • A. Donev (CIMS)

IICM 5/20/2013 39 / 46

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SLIDE 35

Outlook

Brownian Dynamics (BD)

For multi-particle suspensions the mobility matrix M (Q) =

  • µij
  • depends on the positions of all particles Q = {qi}, and the limiting

equation in the Ito formulation is the usual Brownian Dynamics equation ˙ Q = MF +

  • 2kBT M

1 2

W+kBT ∂ ∂Q · M

  • .

It is possible to construct temporal integrators for the overdamped equations, without ever constructing M

1 2

W (work in progress). The limiting equation when excess inertia is included has not been derived though it is believed inertia does not enter in the overdamped equations.

  • A. Donev (CIMS)

IICM 5/20/2013 40 / 46

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SLIDE 36

Outlook

BD without Green’s Functions

The following algorithm can be shown to solve the Brownian Dynamics SDE: Solve a steady-state Stokes problem (here δ ≪ 1) Gπn = η∇2vn + ∇ · Σn + SnF (qn) + kBT δ

  • S
  • qn + δ

2

  • W

n

− S

  • qn − δ

2

  • W

n

  • W

n

Dvn = 0. Predict particle position: ˜ qn+1 = qn + ∆tJnvn. Correct particle position, qn+1 = qn + ∆t 2

  • Jn+˜

J

n+1

vn.

  • A. Donev (CIMS)

IICM 5/20/2013 41 / 46

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SLIDE 37

Outlook

Immersed Rigid Blobs

Unlike a rigid sphere, a blob particle would not perturb a pure shear flow. In the far field our blob particle looks like a force monopole (stokeset), and does not exert a force dipole (stresslet) on the fluid. Similarly, since here we do not include angular velocity degrees of freedom, our blob particle does not exert a torque on the fluid (rotlet). It is possible to include rotlet and stresslet terms, as done in the force coupling method [8] and Stokesian Dynamics in the deterministic setting. Proper inclusion of inertial terms and fluctuation-dissipation balance not studied carefully yet...

  • A. Donev (CIMS)

IICM 5/20/2013 42 / 46

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SLIDE 38

Outlook

Immersed Rigid Bodies

This approach can be extended to immersed rigid bodies (work with Neelesh Patankar) ρ (∂tv + v · ∇v) = −∇π − ∇ · σ −

S (q) λ (q) dq + th. drift me ˙ u = F +

λ (q) dq Ie ˙ ω = τ +

[q × λ (q)] dq [J (q)] v = u + q × ω for all q ∈ Ω ∇ · v = 0 everywhere. Here ω is the immersed body angular velocity, τ is the applied torque, and Ie is the excess moment of inertia of the particle. The nonlinear advective terms are tricky, though it may not be a problem at low Reynolds number... Fluctuation-dissipation balance needs to be studied carefully...

  • A. Donev (CIMS)

IICM 5/20/2013 43 / 46

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SLIDE 39

Outlook

Conclusions

Fluctuations are not just a microscopic phenomenon: giant fluctuations can reach macroscopic dimensions or certainly dimensions much larger than molecular. Fluctuating hydrodynamics seems to be a very good coarse-grained model for fluids, and coupled to immersed particles to model Brownian suspensions. The minimally-resolved blob approach provides a low-cost but reasonably-accurate representation of rigid particles in flow. We have recently successfully extended the blob approach to reaction-diffusion problems (with Amneet Bhalla and Neelesh Patankar). Particle inertia can be included in the coupling between blob particles and a fluctuating incompressible fluid. More complex particle shapes can be built out of a collection of blobs.

  • A. Donev (CIMS)

IICM 5/20/2013 44 / 46

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SLIDE 40

Outlook

Reactive Blobs

Continuum: Diffusion equation for the concentration of the species c (r, t), ∂tc = χ∇2c + s (r, t) in Ω \ S, (7) χ (n · ∇c) = k c on ∂S, (8) where k is the surface reaction rate. Reactive-blob model ∂tc = χ∇2c − κ

  • δa (q − r) c (r, t) dr
  • δa (q − r) + s,

and discretization ∂tc = χ∇2c − κSJc + s, where κ = 4πka2 is the overall reaction rate. Requires specialized linear solvers in the diffusion-limited regime.

  • A. Donev (CIMS)

IICM 5/20/2013 45 / 46

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SLIDE 41

Outlook

References

  • A. Donev, A. L. Garcia, Anton de la Fuente, and J. B. Bell.

Enhancement of Diffusive Transport by Nonequilibrium Thermal Fluctuations.

  • J. of Statistical Mechanics: Theory and Experiment, 2011:P06014, 2011.
  • F. Balboa Usabiaga, J. B. Bell, R. Delgado-Buscalioni, A. Donev, T. G. Fai, B. E. Griffith, and C. S. Peskin.

Staggered Schemes for Incompressible Fluctuating Hydrodynamics. SIAM J. Multiscale Modeling and Simulation, 10(4):1369–1408, 2012.

  • A. Donev, A. J. Nonaka, Y. Sun, T. Fai, A. L. Garcia, and J. B. Bell.

Low Mach Number Fluctuating Hydrodynamics of Diffusively Mixing Fluids. Submitted to SIAM J. Multiscale Modeling and Simulation, 2013.

  • A. Donev, E. Vanden-Eijnden, A. L. Garcia, and J. B. Bell.

On the Accuracy of Explicit Finite-Volume Schemes for Fluctuating Hydrodynamics. CAMCOS, 5(2):149–197, 2010.

  • S. Delong, B. E. Griffith, E. Vanden-Eijnden, and A. Donev.

Temporal Integrators for Fluctuating Hydrodynamics.

  • Phys. Rev. E, 87(3):033302, 2013.
  • F. Balboa Usabiaga, R. Delgado-Buscalioni, B. E. Griffith, and A. Donev.

Inertial Coupling Method for particles in an incompressible fluctuating fluid. Submitted, code available at https://code.google.com/p/fluam/, 2013.

  • P. J. Atzberger.

Stochastic Eulerian-Lagrangian Methods for Fluid-Structure Interactions with Thermal Fluctuations.

  • J. Comp. Phys., 230:2821–2837, 2011.
  • S. Lomholt and M.R. Maxey.

Force-coupling method for particulate two-phase flow: Stokes flow.

  • J. Comp. Phys., 184(2):381–405, 2003.
  • A. Donev (CIMS)

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