An introduction

to the
lattice Boltzmann method for
multiphase flows with interfacially
active components

Roar Skartlien
2012
 Multiphase flow –
a big research area
gas/liquid/solids/particles combinations

• Some flows in nature

– Sedimentary flow (particles, turbulence, dense beds..)
– Bubbles in liquid (breaking waves, jets...)

• Industry
– Emulsions (oil/water droplets)
– Boiling (steam/water), oil/water/gas
– Solid particles or fibers in liquid

• Simulations and models on diffent scales

MD < DPD < Lattice Boltzmann < Navier Stokes < Large scale models
Some multiphase flows
 Lattice Boltzmann method (LBM):
what is it?

• A multiphase Navier Stokes solver

• Solves the underlying Boltzmann equation instead of the
Navier Stokes equations

• Turns out to be a numerically very efficient method for multiphase flows

• The Boltzmann equation governs the probability distribution function

(PDF) of the fluid particles (function of position and particle velocities)

• The statistical moments of the PDF give the hydrodynamic quantities

(same info as solving NS)

• The constituents are treated as fluids: continuous fields, not molecules

 Why LBM, then?
• Easy to implement your own code
• Numerically efficient; suits 3D (important)

• CHEMISTRY: Relatively easy to

implement interfacially/surface active
components; surfactant

• Can handle complex solid boundaries

Some applications
– Emulsions in shear flow

oil

water

Generation of droplets by flow

Rayleigh-Taylor instability
Initially: water over oil
Boltzmann’s equation (one for each fluid):

• f is the Probability Distribution Function of the particles in (x,v,t) space

• 7 dimensional space (3 space, 3 velocity, 1 time)!! Can handle, if clever!
• F: forces between fluids over the interfaces

• Collision term: This is where VISCOSITY originates

• In an equilibrium: f is the isotropic Maxwell-Boltzmann distribution

(a symmetric Gaussian type of PDF)
 Moments of f give the
”fluid dynamical quantities”:
 Phase space (v,x) for 1 space dimension X
PDF shown as contours:
V

Integration over V gives hydrodynamic quantities at chosen X

 Brute force discretization:
too many sampling points!

X
 Much better and sufficient: Coarse sampling
in V (~10), fine in X (up to ~millions in 3D)
PDF-populations ai
Associated to the
velocity points Vi:

V1 a1

V2
a2

V3
a3 ....

Populations ”ai” are associated with the discrete velocities ”Vi”

 Clever coupling between velocity
sampling and grid point separation:

• We choose that each population (ai) move with a discrete

velocity (Vi), that fits the grid structure:
• Populations move exactly between neighbor grid points, over
one timestep (also diagonally between nodes):
No interpolation necessary
Vi

Basic algorithm is:

move > collide/”mix” all ai > move > collide…
The lattice Boltzmann equation: move > collide > move > collide…

1. The populations fa are updated by the collision term (right hand side)
2. Populations move to neighboring grid nodes (left hand side, 1.st term)
3. Collision step is repeated on all the grid nodes

• The collision term relaxes fa to the equilibrium value on a timescale

Maxwell distribution,
expanded for
numerical reasons

Force can be incorporated here:

 3D and LBM

• LBM is extremely well suited for parallel processing (e.g., MPI) on

many CPU’s simultaneously

• Simple algortihm:

– data transfer only between neighbor gridpoints

– algebraic operations only (no differential equations to solve)

– no explicit interface tracking in the basic version of the method

 Simplicity comes at a cost:

– Limitations in viscosity ratio, Reynolds number,

velocities
• May then be numerically unstable if “pushed”: find flow regime
where it works!
• May have mass diffusion over interfaces in some cases!

– The simulated fluid is COMPRESSIBLE (and there will

be sound waves)– compressibility can be made small
by gentle “driving”

NOTE: more sophisticated versions of LBM exist that

overcome some of these restrictions
Interfacial chemistry in
fluid dynamics
• Molecules with an affinity to the interface determine

– Interfacial tension (lowered with more surfactant)

– Interfacial stress variations (along the interface)
– Interfacial stability (hydrodynamic)
– Coalescence and breakup rates of droplets
– Droplet sizes

• Challenge: Hydrodynamics on large scales (relative to the molecular scale):

– Molecular scale inacessible in the same simulation

– Solution: Include surfactant as a continuum (fluid) that interacts with the two
ordinary fluids (oil and water usually)

– Preserve ”most important” effects from molecular surfactant structure: some

approximations involved
– Can’t handle / impractical to construct, continuum models of complex molecules
 e.g.Span 80
Simple LBM
surfactant force model Coarse graining
oil Forces with
adjustable strengths
water Surfactant density
rotation

 Surfactant continuum model

 Dumbbell model: a very coarse grained
amphiphile (representing e.g. Span or Tween)
 A “dipole” vector field, with a mass density:
“vectorial fluid” hydrophobic
 Vector represents average direction over
computational grid cell
hydrophilic
 Force strengths control
– Solubility in either fluid
– Interfacial tension
– Diffusivity in solvents and on interface
15-Oct-13 17
 DPD vs. LBM
DPD: coarse grained
molecules LBM: continua
surfactant density

OIL OIL

WATER WATER

WATER OIL

• DPD: Dissipative Particle Dynamics – coarse grained, but still molecular detail
• LBM: all species are treated as CONTINUA
• SAME TYPE of forces act in both DPD and LBM
• Bottom line: This is equivalent, but less details emerge in the LBM results
 Droplet coalescence
• Surfactant can oppose coalescence between droplets

– Litte or no flow, long timescales: short range electrostatic forces

dominate, thin films between droplets

– Vigorous flow, shorter timescales: Flow induced Marangoni

effect, thicker films between droplets

• LBM simulations can shed light on emulsions in a

dynamic flow, with the Marangoni effect

– Not suited for short range molecular electrostatic forces

 Marangoni effects
Lowered interfacial tension
where there is more surfactant
on the interface Diverging flow induced by force:

Force

Did you observe the effect of a soap droplet on water (while doing the dishes)??
-Buoyant droplet settling on plane interface
-Suppressed film drainage, by the Marangoni effect

No S

With

Lower row: surfactant density

Lower surfactant concentration here. time

Delayed coalescence (lower row) with surfactant

15-Oct-13 21
 Interfacial force opposing film draining

Draining

Force
Droplet coalescence in
large 3D simulations; 256^3. water-in-oil type

t=1000 t=10000
Interfacial area with time
Increased surfactant activity
(stronger surfactant forces):

•Interfacial area up at any given

time (after coalescence begins)

•More and smaller drops

Rheology with emulsions
in a shear flow
•What influences the emulsion viscosity?

•Droplets increase the viscosity, but how much

depends on the flow conditions and the
accompanying droplet shapes

•LBM simulations can be used for these studies

•Influence of surfactant
 Emulsion in shear with surfactant:
we observe a stabilizing Marangoni effect here as well (2D simulation)
applied shear
No S

time

W/S

 Droplets slide past each other with surfactant (lower row)

15-Oct-13 26
Large 3D simulations

Weak surfactant forces

Strong surfactant forces:

Less coalescence, more breakup,
more and smaller droplets

Strong: IFT reduced with a factor

of about 0.5

Strain at given time = 14 (horizontal stretched distance / vertical distance)

 Effective viscosities & interfacial area
(as function of droplet volume fraction)

no surf w/surf

w/surf

no surf

•Surfactant: higher interfacial area, but still lower total interfacial stress! (at high volfract.)
•Mainly due to a reduced IFT
•More sensitive at higher volume fraction due to to preferrential concentration of
surfactant on interface. More efficient reduction of interfacial stress.
•Tends to bi-continuous domains (no droplets) at volume fraction 0.5
Preferrential concentration of surfactant: reduced interfacial shear
stress at high volume fraction (here: bi-continuous morphology)

Mobility on interfaces:

Surfactant (yellow)
accumulates near
higher curvature interfacial
areas (red),
and opposes high interfacial
shear stresses there
View in flow direction
Stronger net effect in bi-
continuous morphology, so
shear viscosity is reduced
more
 Some final remarks on the LBM
• Very flexible modelling tool to study multiphase flow
– Computationally FAST
– Any wall geometry

• Some disadvantages that lead to limited parameter ranges:

LBM is a research tool, more than an engineering tool (but try for yourself)

• Highly suited for hydrodynamic problems

– Rheology
– Emulsions
– Turbulence, etc

• Surfactant must be modelled as a continuum (fluid) too

– A suitable micro-macro link = ”meso scale model”
– Offers a host of research possibilities
– Not suited to model effects of complex molecules

• Use MD or DPD to capture complex molecules:

 Thank you for your attention!
Acknowledgements:

• Collaborators on LBM simulations at IFE/NTNU (via the project FACE):

– E. Sollum (IFE, NILU)
– P. Meakin (IFE, UiO, INL)
– K. Furtado (IFE, MetOffice)
– A. Akselsen (NTNU)
– T. Kjeldby (NTNU)
– F. Fakharian (IFE MSc student)

• Current collaborators in Ugelstad Lab:

– Johan Sjöblom
– Brian Grimes
– Galina Rodionova

• Funding sources: NRC and oil companies: Statoil ASA, ConocoPhillips

Scandinavia A/S, VetcoGray Scandinavia A/S, SPTgroup AS, FMC
technologies, CD-adapco, and Shell Technology Norway AS
END
For more details on the LBM without surfactant:
•Quick intro for thos who want to implement ”now”:
”Lattice Boltzmann Modelling” Sukop and Thorne
•More broad, for applications ”The lattice Boltzmann Method”, S. Succi

For details on LBM force model: contact me

Short recap of basic LBM properties:

• + LBM is computationally fast, so large 3D is possible

• -/+ Simple algorithms
•- May not be robust (numelical stability issues), so limited parameter ranges
• + Easy to get started with your own code
•+ Complex geometry easy to implement

•Many different versions/improvements of LBM exist

(force version, phase field version, multiple relaxation time version),
but all built on top of the Boltzmann equation
Exact relaxation

(offset for a net macro velocity

Intermadiate relaxation
in general:
Velocity moments:
now sums over velocity vectors
 What about the forces, F ?

species direction

•Forces are given in terms of potentials and coupling

strengths G

• depends monotonically on fluid densities

•Repulsive (oil/water) and/or attractive (van der Waals)

depends on sign of G
 What can the LBM do?
• Multiphase flow:

– Solid particles, liquid droplets, bubbles

– With surfactant species (e.g. soap)

– Complex porous media (any geometry)

– Turbulence as DNS or LES simulations

• Other:

– Liquid – vapor

– Magnetic and electric fields + fluids

– Thermal convection
 Parameters for this 3D case
• Viscosity ratio 1 and 0.3 (water in oil type)
• Viscosity ratio = 1.0: isolates contributions from interfacial stress
• Number of droplets ~ 100-500: sufficient number

• Parallel processing MPI - FORTRAN 90

– 10 000 time steps: 1-2 days on 8-12 processor workstation (quite fast!)
– 4.2 million gridpoints, 256 (streamwise) x 128 (vertical) x 128 (spanwise)

• Physical sizes (scaleable), e.g,

– Domain size ~ 1 cm (2.8 x 1.4 x 1.4 cm)
– Drop or filament size ~ 1 mm
– Shear rate ~ 10 (1/s) (Delta U = 0.1 m/s over 1 cm)
– Interf. Tens. ~ 20 mN/m

• Re ~ 100 (based on wall velocities). Laminar for single phase,

But complicated fluctuating velocity field in the emulsion

• Pe ~1 (ratio between surfactant diffusion and advection in the interface)

 Parameters 3D, shear
• Run over 10^4 timesteps (~1 sec. with scaling above), obtaining a strain =
15.6. Large deformations

• Initially, Ca below critical. Coalescence may bring it above critical, sometimes

breakup.

• Re ~ 100 (based on wall velocities). Laminar for single phase,

Complicated velocity field in the emulsion, may even have significant
Reynolds stress

• Pe ~1 (ratio between surfactant diffusion and advection in the interface)

Capillary number, deformation, tilt angles as
function of time (viscosity ratio 1.0, w/surfact.)

•Average capillary
number increases
(due to coalescence :
larger drops)

•Larger drops: more

deformation

•Droplets gradually
align with the flow, so
effective viscosity
should decrease

Figure by Andreas Akselsen

Effective shear viscosity – with surfactant
Increasing volume fraction
Total shear
viscosity

Viscous
stress
Interfacial
stress

Surfactant contribution
•Unity viscosity ratio: interfacial stress is the main contributor
•Time variation explained by gradual tilting and stretching of droplets (interfaces)
•Late times: more aligned droplets, smaller effective viscosity
Strong vs weak surfactant forces, late times

• Unity viscosity ratio

• Reduced shear viscosity

with ”strong surfactant”,
but only at higher volume
fractions!
Experimental, polymer blends

Affine deformation model

T. Jansseune, I. Vinckier, P. Moldenaers, J. Mewis, J. Non-Newt. Fluid Mech. 99, 167-181

 Some parameters
coalsescence, 2D

• N x N=128 x 128
• Length X [m]= 0.128
• Spatial resolution [m]= 0.001
• Time resolution [s]= 0.1
• Viscosity phase 0 [m^2/s]= 1.66667e-006 (close to water)
• Viscosity phase 1 [m^2/s]= 1.66667e-006
• Coupling parameters : g00, g11, g01, g0s, g1s, gss:
0.0 0.0 1.2 0.026 -0.026 -0.053
 Setup for large 3D simulation
• Viscosity ratio = 0.3 (highest achievable for reliable results with current
method)
• 256 x 256 x 256 = gridpoints, 10000 timesteps, 2-3 days simulation time,
30 Gb data
• MPI parallel processing

• O(1000) to O(100) droplets, decreases over time due to coalescence

• Volfrac = 0.25
• Different surfactant concentrations
 Some other results:

 New results of the stability

properties of dynamic interfaces
for the buoyant jet, and for droplet
detachment (dripping faucet),
presented at ICMF 2010, Florida
(presented by G. Zarruk)

 Good feedback confirming the

novelty of our work, and good
publicity for FACE!

 Simulations and analysis by Espen

Sollum, Roar Skartlien, Kalli
Furtado, Paul Meakin, and
summer student in 2009.

15-Oct-13 48