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Lattice Boltzmann simulations for multi-scale chemical
engineering
Harry EA Van den Akker1,2
This review starts with a concise explanation of the basics and
advantages of the Lattice Boltzmann model (LBM) for
simulating both single-phase and multiphase complex flow
systems. The focus is on recent developments in the field of
LBMs, particularly with respect to the multi-component
pseudo-potential LBM, which is excellently suitable for
simulating individual drops and bubbles as well as emulsions
(including surfactants) and bubbly flows. Very promising
findings have also been reported on applying the LBM to heat
and mass transport and to chemical reactions. It is therefore
safe to claim that the LBM is the smartest choice for
computationally simulating processes in all types of equipment.
Addresses
1
Bernal Institute, University of Limerick, Plassey Park, Limerick, Ireland
2
Transport Phenomena Lab, Department of Chemical Engineering, Delft
University of Technology, Van der Maasweg 9, 2629 HZ Delft,
Netherlands
Corresponding author: Van den Akker, Harry EA (harry.vandenakker@ul.ie)
Current Opinion in Chemical Engineering 2018, 21:67–75
This review comes from a themed issue on Reaction engineering and
catalysis
Edited by Guy Marin, Grigoriy Yablonsky, Theodore Tsotsis and
Marc-Olivier Coppens
https://doi.org/1016/j.coche.2018.03.003
2211-3398/ã 2018 Elsevier Ltd. All rights reserved.
Introduction
Computational simulations and computer aided process
engineering tools have started playing an important role
in first, understanding complex chemical processes
including potentially rate-limiting transport phenomena
and second, designing and optimizing equipment and
complete process plants. Much attention is being paid
to multi-scale simulations connecting phenomena and
processes at various time and length scales. This devel-
opment has been facilitated by the tempestuous growth
of computational power which allows for massively paral-
lel, high-resolution and large-domain simulations.
Computational fluid dynamics (CFD) techniques play
an important role in this trend. The field of CFD is
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dominated by a few commercial vendors whose software
is rooted in the conventional finite volume (FV) tech-
nique. An open source platform such as OpenFoam also
relies on FV techniques. Much to its disadvantage, the
engineering community seems to keep overlooking
the potential of the Lattice Boltzmann method (LBM).
This paper aims at inviting and challenging the chemical
engineering community to embrace and exploit the LBM
as a powerful tool for simulating both physical operations
and chemical processes. It is the author’s conviction that
the future lies with the physically well-based and numer-
ically very efficient LBM. The recent textbook by Krüger
et al. [1

] provides an excellent introduction quite acces-
sible to chemical engineers. In this paper, just the basics
of the LBM are summarized.
The concept of the LBM
The LBM is a mesoscopic physics approach in which
fluids are conceived as consisting of interacting fictitious
parcels of molecules in sufficient numbers to carry the
continuum fluid properties. In classical chemical engi-
neering, continuum models in terms of density, viscosity
and pressure are widely preferred over ‘particle’ based
models. Nonetheless, many transport phenomena text-
books refer to kinetic gas theory, teaching how chaotic
molecular motions and collisions are at the basis of
phenomenological transport coefficients.
As in kinetic gas theory, the molecules in the LBM
exhibit a velocity distribution. Each Lattice Boltzmann
(LB) parcel of molecules is one discrete part of the
velocity distribution at a node, such that the collection
of parcels at a node produces the discretized velocity
distribution. The number of LB parcels is finite and
corresponds to the discrete directions connecting a lim-
ited number of adjacent nodes of a Cartesian lattice (or
grid): see Figure 1. The parcels are bound to move at a
constant velocity from node to node. The number of
molecules in each parcel, that is, its density, may change,
at a node only, due to collisions, interactions and/or forces.
The standard LBM solves a simplified and discretized
Boltzmann equation that describes the spatio-temporal
evolution of a parcel:
f i ðx þ ei Dt; t þ DtÞ  f i ðx; tÞ
ð1Þ
Dt ¼ 1t½f i ðx; tÞ  f eq
i ðx; tÞ þ S i
Current Opinion in Chemical Engineering 2018, 21:67–75
68 Reaction engineering and catalysis
Figure 1
Microscopic
Scale
This 2D-sketch illustrates the position of the LBM technique in multi-scale models of fluid flow: the chaotic motions of the molecules at the
microscopic scale are translated into velocity distributions on each node of a regular LB lattice at the meso-scopic scale — which in their turn
make up the fluid motions in the macroscopic process device.
where fi is the parcel density associated with the discrete
velocity direction i. The LHS stands for the streaming step
during which fi travels to a neighboring node, while t at the
RHS denotes the relaxation time of the process in which fi
adapts to the local f eq
i upon arrival at the new node. In the
so-called entropic LBM, denoted as ELBM, Karlin
et al. [2] invoked a discrete entropy function controlling
this relaxation process. The source term Si in the RHS of
Eq. (1) comprises all thermodynamic and hydrodynamic
forces acting on the parcels at a lattice node. This feature
is an attractive LBM aspect as it restricts the number of
equations to be solved. The LBM mirrors at the meso-
scopic level what happens at the molecular level since
obviously many details of the molecular interactions do
not really matter on the coarser scale.
The LBM therefore develops into an equation different
from the Navier–Stokes (NS) equation, turning simula-
tions substantially faster due to the spatio-temporal local-
ity of the computations, since the parcels are allowed to
travel to a limited number of neighboring nodes only.
This makes the method easily parallelizable over distrib-
uted computer nodes — while FV based solvers need to
communicate data from mutually distant nodes, because
of the pressure–velocity coupling of iterative NS solvers
[1

]. The resulting flow fields do obey NS, albeit subject
to certain restrictions mostly not very relevant to cases of
interest to chemical engineers.
The term ‘LBM’ refers to a wide range of approaches and
variations still under development: see recent papers by
Mohammadipour and Succi [3] on an alternative approach
to implement initial and boundary conditions, and by
Basagaoglu et al. [4] on computational optimizations.
LBM for single-phase systems
Eggels [5] and Derksen & Van den Akker [6] were among
the first to introduce the LBM to the realm of engineering
Current Opinion in Chemical Engineering 2018, 21:67–75
Mesoscopic Macroscopic
Scale Scale
Current Opinion in Chemical Engineering
fluid mechanics and chemical engineering. The result was
a series of papers about LB based large eddy simulations
(LESs) and direct numerical simulations (DNSs) for vari-
ous flow devices. Most of these simulations were simply
impossible by using a FV technique on the computer
platforms of those days, as illustrated by the DNSs of a
stirred vessel at a Reynolds number of 7300 on a lattice of
4  109 nodes [7]. Van Wageningen et al. [8] simulated
unsteady laminar flows in a static mixer and compared the
wall clock times needed by their in-house LB code and by
the commercial solver FLUENT: on a grid 11 times finer,
their LB code was 5 times faster. Currently, just a single
commercial LB solver is on the chemical engineering
market: M-Star DMT (URL: http://www.mstarcfd.com).
In addition, at least two open-source LB platforms are
available: Palabos (URL: http://www.palabos.org/ and
OpenLB (URL: http://optilb.org/openlb/.
Recently, Dorschner et al. [9
,10] applied an ELBM to
turbulent and transitional flows. In addition, LB routines
are being used for convective heat and mass transport in
porous media [11,12]. Some authors combine LB flow field
simulations with FV-based (multiple reactive) species
transport equations, because of computer time and memory
requirements when dealing with a large number of chemi-
cal species in a polymerization reactor [13] or with a very
fine resolution representation of a pore structure [14,15].
The current trend, however, is to use multi-component
LBMs for reactive flows [16–20], also in the Knudsen
regime [21–23]. Essentially, there are two options: either
the mixture behavior option in which a species transport
equation is to be solved [18], or the so-called ‘active
approach’ in which the coupled velocity and concentration
fields of each individual species are solved [16].
LB for fluids with moving (solid) particles
In general, we distinguish between two types of two-
phase flow models: two-fluid (or Euler–Euler) models
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which overlook individual particles, and particle tracking
(or Euler–Lagrange) models treating particles usually as
point particles. For equipment of industrial scale, both
approaches require excessively long calculation times,
either due to the large number of partial differential
equations to be solved or due to the huge particle num-
bers to be tracked. Furthermore, in both approaches,
whether based on a Reynolds-Averaged Navier–Stokes
(RANS) approach or on a LES, the flow around and
between particles is not resolved. DNSs do resolve the
flow between finite-size particles which respond to the
fluid flow and conversely affect the flow.
The steep growth in computational power allows for such
DNSs provided that the solver is fast and/or the number
of particles is not too large as time remains an issue.
Hence, the concept of a periodic box is useful: all box
boundaries are taken as periodic rather than as solid,
suggesting the box is embedded in the bulk flow of
the carrier fluid the local conditions of which are imposed
onto the box by means of a forcing technique [24,25]. The
no-slip condition at the surfaces of all particles in the box
is realized by again a forcing technique [6] or by an
immersed boundary technique [26–30] — in this respect,
there is no essential difference between FV and LB. What
remains is that the LB solver for the carrier fluid is faster
than the FV solver by an order of magnitude. As a result,
switching to an LB solver is attractive.
Many detailed LB DNS studies with respect to the drag
force on a limited number of particles have been reported,
such as by Kandhai et al. [31] and recently by Rubinstein
et al. [32,33]. The resulting drag force data are then used
for larger-scale (non-LB) simulations, on coarser grids,
comprising far larger numbers of particles [34]. Several
authors used LB DNSs for studying the behavior of
suspensions [28,35].
Pseudo-potential LB for fluid–fluid systems
Most intriguingly, the LBM also emerges as a robust
technique for simulating gas–liquid and liquid–liquid
flows. Such fluid–fluid flows are complex due to their
generally inherently mobile interfaces and their suscep-
tibility to coalescence and breakup. Various LB
approaches have been reported, among which the free-
energy model and the pseudopotential (PP) LBM. Liu
et al. [36
] evaluated several of these multiphase LB
models in the context of porous media. Mazloomi et al.
[37] proposed a multi-phase entropic LBM.
The free energy model which invokes the Cahn-Hilliard
description of non-equilibrium dynamics in terms of a
free energy functional striving toward a minimum, is also
being used within the LB framework [38–40]. Several
shortcomings of this model have been reported with
respect to Galilean invariance, the admissible ranges of
both fluid properties and time and length scales, and
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LB simulations for ChemE Van den Akker 69
Figure 2
2 1 2
G11
G11< 0 :
attraction G12
(liquid) 1 2 1
G22 = 0 :
G11 G12
ideal gas
G12 > 0 :
repulsion 2 1 2
Fi (x,t) = – Gi ψi (x,t ) ∑wkψi (x+ekδt,t ) ekδt
k
ψi = f (EOS)
Current Opinion in Chemical Engineering
The essential parameters in the mesoscopic single-component
pseudo-potential LBM: the potential ci which is a function of the
equation of state of component i, the interaction strengths Gij for and
between liquid (index 1) and vapor (index 2), and the intra-component
interaction force Fi. The coefficient wk weighs the distances between
two lattice points in the various directions ek. In the multi-component
pseudo-potential LBM, this scheme applies to each component, with
a more elaborate expression for the interaction force that also includes
inter-component interactions.
representing energy transport [41]. Derksen and Van
den Akker [42] built on this approach for demonstrating
the response of an emulsion to variations in turbulence
level. Komrakova et al. [43,44] used a free energy LBM to
study the behavior of an individual liquid drop suspended
in another liquid and being sheared, and of turbulent
liquid–liquid dispersions.
In the very popular PP LBM, originally proposed by Shan
and Chen [45,46], the key parameter is a potential func-
tion that governs the phase equilibrium of a (single)
component — resulting in an intra-component force —
as well as the mutual interaction between different com-
ponents producing an inter-component force: see
Figure 2. Both types of forces contribute to the source
term Si in Eq. (1). As such, the PP LB equation bridges
the gap between the microscopic and macroscopic worlds
by invoking mesoscopic interactions in terms of attraction
and repulsion. This feature perfectly matches the original
LB concept and its simultaneous treatment of all forces as
outlined in the context of Eq. (1). Phase separation occurs
automatically thanks to the short-range interactions
between the phases, provided that — very crucially —
a proper potential is chosen. Hou et al. [47] demonstrated
the PP LBM being more stable and having more accurate
results than the free-energy model. Chen et al. [48

]
Current Opinion in Chemical Engineering 2018, 21:67–75
70 Reaction engineering and catalysis

reviewed theory and applications of the PP LBM for
multiphase flows.
The automatic phase separation in PP LBM obviates the
additional equation to capture or track the interface as
needed in FV methods such as volume of fluid (VOF) or
Level-Set, or in some free energy LBMs [42]. Solving
such an extra equation in FV is very time consuming. In
LB, the interface dynamics is captured simultaneously
with the complex phase separation, while surface ten-
sion, the distribution of the components over the two
phases, and the resulting density ratio of the coexisting
phases are resultants of the simulation rather than input
parameters. This requires creating a database for switch-
ing between mesoscopic input parameters and contin-
uum properties.
densities did not obey the Maxwell construction of the
two-phase domain in a phase diagram [48

]. More recent
modifications, however, relate the intra-particle potential
and force to a properly chosen equation of state (EOS) of
the (single) component of interest controlling the ther-
modynamic inconsistencies [49–51] and allowing for
higher values of the density ratio between the two
phases — see for example, Kamali et al. [52
]. Various
force implementations have a different impact on incon-
sistencies and numerical code stability [53,54

,55,56].
Küllmer et al. [57] optimized the PP model numerically,
while Huang and Wu [58] suggested improvements on
the basis of a third-order perturbation analysis of the PP
model. Montessori et al. [59] reported on an entropic PP
LBM for simulating droplets impinging on hydrophobic
surfaces and colliding mutually.

The potential function in the original PP model led to Like many more multiphase flow simulations (among
thermodynamic inconsistencies — that is, the coexistent which the popular FV-VOF approach, see e.g. [60
]), also

Figure 3

m m
0.05 8
0.05 8

-1.5d 0 +1.5d -1.5d 0 +1.5d

(a) OF2D (b) OF3D

m
0.05 8 0.005 LU

-1.5d 0 +1.5d -1.5d 0 +1.5d

(c) FL2D (d) LB2D (β = 1.65)

Current Opinion in Chemical Engineering

Shapes of a liquid drop falling at its terminal velocity through another liquid as calculated by OpenFoam in 2-D and 3-D runs, in a 2-D Fluent run
and by a 2-D single-component PP LBM. The arrows denote velocities, the color the vorticity fields. The vorticity fields result from spurious
velocities around the drop interface which are smallest with LB. For this case, the terminal velocity is best predicted by LB as well. Conditions:
density ratio = 3, equal viscosities, Re = 4, Eo = 0.98.
Reproduced from Mukherjee et al. [61
] with permission from Elsevier.

Current Opinion in Chemical Engineering 2018, 21:67–75 www.sciencedirect.com

 LB simulations for ChemE Van den Akker 71

PP LB simulations suffer from spurious velocities: non- Multi-component pseudo-potential LB

physical artifacts popping up as fluid velocities in the
vicinity of curved phase interfaces. These spurious veloc-
ities which may affect heat and mass transport across
interfaces, increase in amplitude as the density ratio goes
up [40,48

]. Song et al. [51] incorporated a surface tension
term to get smaller spurious velocities and better numer-
ical stability. Mukherjee et al. [60
] showed spurious
velocities in PP LB being smaller than in two common
FV-VOF codes by several orders of magnitude: see also
Figure 3. In addition, their single-component (S-C) PP
LBM was rather successful in finding transient falling
velocities of liquid drops through water quite comparable
with FV-VOF simulations. Their LB simulations were
faster than their FV-VOF counterparts by an order of
magnitude.
Most PP LB literature is on S-C PP LB techniques
dealing with two coexisting liquid and vapor phases of
the same component. Multi-component (M-C) PP LB is a
more versatile alternative. In 2-C PP LB, two types of LB
parcels are considered, each representing either of the
two components a and b, each obeying its own EOS. In
addition to the pseudo-potentials, the mutual interaction
between a and b depends on an interaction strength
G. Negative G-values represent an attractive force, while
positive values denote repulsion. The total force on either
component in the liquid phase is the sum of an intra-
component attraction force and an inter-component
repulsion force. Phase separation still occurs automati-
cally, leaving some of a in the phase comprising most of b,
and vice versa (i.e. accounting for a limited mutual

Figure 4

Pα Pβ P8

1 ̭ ̭ ̭
Pα Pα Pβ
̭
P

0
0 10 20 30 40 50 60
X – Xe
1e – 3
Gas = 0.0
2.0 Gas = 1.0
Gas = 2.0
Gas = 3.0
1.8 Gas = 4.0

eq
Ps
1.6

1.4

1.2
0
Ps
–100 –50 0 50 100
X – Xc
Current Opinion in Chemical Engineering

Typical results from 3C PP LB simulations, reproduced from Mukherjee et al. (submitted): a stationary liquid drop in the contour plots: red stands
for high concentrations, blue for low. The three left panels show the equilibrium component distributions for a stationary liquid drop in a second
immiscible liquid in the presence of a surfactant after automatic phase separation (having been started from a random spatial distribution of the
three components) where the surfactant collects at the interface, depending on the interaction strengths between surfactant and the two main
components (with Gbs = 2 Gas). The two right panels show liquid drops formed at an aperture in a black plate and falling through a second
immiscible liquid in the presence of a surfactant, the upper panel showing component a, the lower panel the surfactant that is swept to the rear
side of the falling droplets.

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72 Reaction engineering and catalysis
solubility). Leclaire et al. [61
] evaluated a PP LBM
against the more complex color-gradient model for a
droplet being deformed due to shear and for a freely
rising bubble. Biferale et al. [25] reported promising
results on droplet size distributions in turbulent emul-
sions. Various M-C PP LBMs have also been used to
study droplets and bubbles in microfluidic systems
[52
,62,63,64
].
With the view of simulating complex real-life emulsions
containing surfactants, the above 2-C PP LBM was
extended by adding a third component exhibiting a
hydrophilic and a hydrophobic ‘face’ and therefore sub-
ject to dipole interactions [65,66]. Schmiescheck et al. [67]
report that this approach has been incorporated in the
open-source code LB3D. In a related method ignoring
the dipole structure, Mukherjee et al. (submitted) dem-
onstrated 3-D segregation of three components, one of
which represents the surfactant collecting at the inter-
faces, and reported surface tension reductions up to 15%.
Their simulations even show for droplets falling from an
aperture that the surfactant is swept from the leading
edge to the rear of the droplets: see also Figure 4. Of
course, the latter 3-C PP LBMs are more complex, due to
the introduction of an EOS for each of the three compo-
nents and of pairwise G-values. Skartlien et al. [68] stud-
ied surfactant-dependent emulsion rheologies and drop-
let size distributions in turbulent flows by means of a 3-D
free-energy LBM.
So far, most M-C PP LBMs still relate to the fluid
mechanical aspects of emulsions and gas–liquid systems.
Some authors [62,64
,69–71] also extended this method
to heat transfer and phase transitions. Kamali et al. [72

]
successfully introduced both multiple species transport
across a phase interface and a chemical reaction at a
catalytic surface into a 1-D multi-phase M-C PP LBM
for simulating a simplified isothermal Fischer-Tropsch
process. Chen et al. [73,74] studied complex multiphase
reactive flows with M-C PP LB, among which in the
fibrous electrodes of vanadium redox flow batteries, while
Asjorynejad et al. [16] did something similar for PEM fuel
cells using the above Kamali model for the cathode
surface reaction. The present author suggested a multi-
scale approach combining a coarse-grained Euler–Euler
LB LES with several local PP LB DNSs all to be run in
parallel [75].
Outlook
The LBM is fascinating and very promising because of
four essential features:

the locality of the numerical operations, resulting in
computational times substantially shorter than those
with FV techniques and allowing for more massive and
Current Opinion in Chemical Engineering 2018, 21:67–75
massively parallel CFD simulations of both the LES
and the DNS type.

the mesoscopic approach in terms of attractive and
repulsive interactions between fluid parcels, that con-
trasts with top-down models starting from the common
macroscopic continuum fluid properties which actu-
ally — in a type of bottom-up process — are the resul-
tants of these interactions; this feature may allow for an
exploration of the effect of compositions and surfac-
tants on emulsions and bubbly flows.

the simultaneous treatment of thermodynamic, hydro-
dynamic and further external forces in a single equa-
tion — contributing to even more efficient use of com-
puter power and hopefully reducing the dependence
on empirical correlations for interphase processes such
as fluid — particle (droplet, bubble) interaction.

the method of simulating chemical surface reactions,
particularly by introducing a bounce-back procedure in
which one or more chemical species are converted into
products.
The very recent accomplishments of multi-component
pseudo-potential LB (and further LBM versions), partic-
ularly in the complex fields of suspensions, emulsions,
bubbly flows and chemical reactions, strongly suggest that
the future of computational simulations in the chemical
engineering discipline lays with the LBM. I challenge my
colleagues in the field to join forces to explore and
accelerate this development.
Conflict of interest
The author declares no conflict of interest. This research
did not receive any specific grant from funding agencies
in the public, commercial, or not-for-profit sectors.
References and recommended reading
Papers of particular interest, published within the period of review,
have been highlighted as:

of special interest


of outstanding interest
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2. Karlin IV, Ferrante A, Ottinger HC: Perfect entropy functions of
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