Chemical Engineering Journal 343 (2018) 303–316

Contents lists available at ScienceDirect

Chemical Engineering Journal

journal homepage: www.elsevier.com/locate/cej

Review

Towards automated design of bioelectrochemical systems: A comprehensive T

review of mathematical models
⁎
Siddharth Gadkaria,b, , Sai Gua, Jhuma Sadhukhanb
a
Department of Chemical and Process Engineering, University of Surrey, Guildford GU2 7XH, United Kingdom
b
Centre for Environment and Sustainability, University of Surrey, Guildford, Surrey GU2 7XH, United Kingdom

H I GH L IG H T S

• Mathematical models are important for design and optimization of bioelectrochemical systems.
• The mathematical models have been broadly classified based on the type of differential equations.
• Recent developments in BES models and new modeling approaches are described in this review.

A R T I C LE I N FO A B S T R A C T

Keywords: This review presents the developments in the mathematical models for various bioelectrochemical systems. A
Bioelectrochemical system number of modeling approaches starting with the simple description of biological and electrochemical processes
Mathematical models in terms of ordinary differential equations to very detailed 2D and 3D models that study the spatial distribution
Microbial fuel cell of substrates and biomass, have been developed to study BES performance. Additionally, mathematical models
Microbial electrolysis cell
focused on studying a particular process such as ion diffusion through membrane and new modeling approaches
Review
such as artificial intelligence methods, cellular network models, etc., have also been described. While most
mathematical models are still focused on performance studies and optimization of microbial fuel cells, new
models to study other BESs such as microbial electrolysis cell, microbial electrosynthesis and microbial desali-
nation cell have also been reported and discussed in this review.

1. Introduction
Bioelectrochemical systems (BESs) which use microorganisms to
facilitate oxidation/reduction processes through the release/capture of
electrons from an electrode have drawn increasing attention in recent
years as an emerging technology [1]. A BES like any other electro-
chemical cell (e.g. battery) also includes an anode, cathode and a se-
parating membrane (optional), but the difference lies in how the elec-
trochemical reaction is catalysed. In BES, at least one or both of the
electrode reactions are catalysed with the help of microorganisms. By
combining living biological systems with electrochemistry, BES can be
used for a plethora of applications such as electricity generation (mi-
crobial fuel cell, MFC), hydrogen production (microbial electrolysis
cells, MEC), synthesis of value-added chemicals (microbial electro-
synthesis, MES), desalination (microbial desalination cell, MDC), and
removing contaminants (microbial remediation cell, MRC) [2,3]. The
type of bacterial population, electrodes and substrates used at the anode
and cathode and many other biological and design parameters
determine the total cell potential (Ecell ) of BES, which if positive
(Ecell > 0 ), the BES can be used to generate electricity and when ne-
gative (Ecell < 0 ), additional external power may be required to reduce
the electron acceptor at the cathode [1,4]. These two scenarios are
described in the schematic of BES as shown in Fig. 1. While Fig. 1A
represents the schematic for a standard microbial fuel cell (the total cell
potential is positive), Fig. 1B represents a more general schematic for
other BESs. Depending on the particular application, either anode or
cathode or both can be biocatalysed and the electron acceptor and
product would vary based on the application. The power required in
BES when Ecell < 0 , can also be supplied from renewable energy sources
(solar, wind, etc.). At present, renewable electricity from solar photo-
voltaics and wind-turbines has become readily available, but due to the
seasonal nature of sun and winds, these sources do not harmonize well
with the market demand and need storage during the off hours. BES
offers a perfect technological solution by making it possible to store the
electrical energy from renewable sources [4,5].
BES are complex devices, affected by a number of biological,

⁎
Corresponding author at: Department of Chemical and Process Engineering, University of Surrey, Guildford GU2 7XH, United Kingdom.
E-mail address: s.gadkari@surrey.ac.uk (S. Gadkari).

https://doi.org/10.1016/j.cej.2018.03.005
Received 19 January 2018; Received in revised form 28 February 2018; Accepted 2 March 2018
Available online 05 March 2018
1385-8947/ © 2018 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/BY/4.0/).
S. Gadkari et al.
Fig. 1. Schematic of bioelectrochemical systems for two scenarios, (A) Cell potential if positive, typical microbial fuel cell (B) Cell potential is negative (requires additional voltage).
Fig. 2. List of some important parameters that influence the BES performance.
physical-chemical and electrochemical factors that are dynamically
related to each other [6–8]. The performance of any type of BES de-
pends on a number of parameters such as the type of microorganisms
and feed (wastewater), membrane or separator characteristics, voltage
or current supplied, mixing and diffusion phenomena, surface area of
electrodes, etc. Fig. 2 shows some of most important operational, design
and biological parameters that determine BES characteristics. Perfor-
mance improvement of BES is still challenging and thorough under-
standing of the relationships among the various parameters and their
dynamic processes is important to make this technology more efficient
[9].
A number of experimental studies have been conducted to in-
vestigate the effect of operational parameters on BES performance
[10–15]. These have helped in improving the BES performance in terms
of net electricity/ product generation and scalability, but it is still much
lower than that obtained from conventional technologies for similar
applications [16–18,7]. Furthermore, the detailed understanding of the
mechanisms governing the different processes in a BES device from a
physical, chemical and biological perspective is still very patchy.
Working of BES involves complex interplay between biological and
electrochemical processes and thus the development of mathematical
models is critical to the design and optimization of these systems in
future [18,6,9,19]. However compared to the experimental studies, the
number of mathematical models of BES is very limited. Also, within the
relatively small number of numerical studies, most research is
304
Chemical Engineering Journal 343 (2018) 303–316
dedicated to microbial fuel cell (MFC) modeling and very limited work
on other BES systems [9,19,20]. Some of the previous review articles
have outlined the developments in the BES models. For example, Oli-
veira et al. [6] presented a very comprehensive review of all the de-
velopments in mathematical models of MFC. They highlighted the in-
fluence of several important parameters on the MFC performance and
outlined the progress made on scaling up of BES cells. They also iden-
tified the various limitations that result in the suboptimal power output
levels obtained from MFCs. Similarly Ortiz-Martínez et al. [9] reviewed
and classified the prominent mathematical models describing MFC.
They also outlined the advantages and shortcomings of the different
modelling approaches including those based on optimization techni-
ques. [18] presented a much broader review of BES modelling efforts
including models developed on both engineering and statistical ap-
proaches. They also presented the strengths and weaknesses of using
the two approaches and how these may influence BES optimization.
Recio-Garrido et al. [19] presented an extensive review of the dynamic
models of MFC and MEC, along with the studies on BES optimization
and control. They point out that mathematical models that account for
the biofilm growth dynamics of mixed population of microbes can be
most useful in BES system optimization. They also suggest on-line
monitoring and development of software sensors can provide better
control and real-time performance update of important parameters
which would be crucial in obtaining a stable system performance. Re-
cently Xia et al. [20] presented a detailed review on different MFC
S. Gadkari et al. Chemical Engineering Journal 343 (2018) 303–316

models, classifying them into mechanism-based and application-based

models. While describing the two types of models, they presented the
underlying methodologies and usability of the different approaches

OD (only time dependence)

OD (only time dependence)

OD (only time dependence)
OD (only time dependence)
OD (only time dependence)
0D (only time dependence)

0D (only time dependence)

0D (only time dependence)

0D (only time dependence)

0D (only time dependence)
based on the required output.

1D (Steady state, only z

As can be seen, most of the previous review articles are largely fo-

Spatial Dimension
cused on MFC models. In the last 2–3 years, several new mathematical
approaches have been developed for MFC as well as for other bioelec-

dependence)
1D, 2D, 3D
trochemical systems, such as MEC, MES and MDC [8,21–24]. In addi-

2D, 3D

2D, 3D
tion, novel mathematical strategies using unconventional methodolo-
gies such as the artificial intelligence methods or the cellular network

1D

2D

1D
1D
1D
2D
models have also been developed [25,26]. These mathematical models

Anode and Cathode

Anode and Cathode

Cathode

Cathode

Cathode
Cathode
have to be comparatively and comprehensively analyzed for applic-
ability and future research thrust that this review aims to meet.

Chamber(s)

Anode and

Anode and

Anode and
Anode and
Cathode
2. Classification of models

Anode
Anode
Anode
Anode
Anode
Anode
Anode

Anode
Anode

Anode

Anode

Anode
Anode
The mathematical models developed for BES can be classified using

Biofilm
many different factors. For example, on the basis of the mode of ex-

Yes
Yes
Yes
Yes
Yes

Yes
Yes
Yes

Yes
Yes
Yes
Yes
Yes
Yes
Yes
Yes
Yes
No

No

No
tracellular electron transfer (EET) used in the models, which can be
either mediated or direct; or on the basis of the microbial population

Microbial community
considered in the models, either a pure culture with single species or a

Multiple species
Multiple species

Multiple species

Multiple species
mixed culture with multiple species, and so on and so forth. These

Single species

Single species

Single species

Single species
Two Species

Two Species

Two Species
Two Species

Two Species
Two Species
Two species

Two species

Two species
Two species
different factors are described in Table 1.
Other than these factors, the models can also be broadly classified

Single

Single
based on their mathematical formulation. For example some models are
based on ordinary differential equations (ODEs) considering only time

Direct (conductive biofilm)

Direct (conductive biofilm)

Direct (conductive biofilm)

Direct (conductive biofilm)

Direct (conductive biofilm)

Direct (conductive biofilm)
dependence and no spatial dimension or steady state models con-

Mediated (intracellular)

Mediated (intracellular)

Mediated (intracellular)
Mediated (intracellular)
Mediated(intracellular)
sidering only one spatial dimension. Such a simple formulation based
on ODEs helps in solving these models faster at a relatively low com-

Mediated species
putational expense. On the other hand, some models have been for-
mulated using a combination of partial differential equations (PDEs)
Mediated

Mediated
Mediated

Mediated
and ODEs considering both time and spatial dimensions or steady state

Direct

Direct

Direct

Direct
models with more than one spatial dimension. Such models are typi-
EET

cally more comprehensive and provide detailed insights into the

Steady state model for MFC accounting for coupled heat, charge and mass transfer
system. However the additional complexity also makes them compu-
tationally expensive and time consuming.
ODE based simple MFC model with suspended biomass and added electron-
Multidimensional computational model for MFCs based on redox mediators

Extension of Ping et al. [24] to model Boron removal in MDC and MFC
First MES model, biocathode of BES using conductive biofilm approach
Extension of Picioreanu et al. [29] in order to include pH calculations.

3. Description of models
Extension of Picioreanu et al. [29] to Integrate IWA’s ADM1 model

First mathematical model to simulate dynamic behavior of MDCs

Table 2 presents a brief overview of the critical factors considered in
Extension of Pinto et al. [31] to model H2 production in MEC

some of the important BES models. One of the first mathematical model
developed for a BES is the model proposed by Zhang and Halme [27]
Generalized model for microbial electrochemical cells

for an MFC. In this relatively simple model, which is based on ordinary

First MFC model with conductive biofilm approach

Two-dimensional, two-phase mass transport model

2D MFC model with conductive biofilm approach

differential equations, the biological processes including the substrate Combined bioelectrochemical-electrical model

consumption by the bacteria and the redox reaction between the me-
Two-population MFC model based on ODEs

Membraneless single-chamber MFC model

tabolites and mediator HNQ (2-hydroxy-l, 4-naphtboquinone) and the Two chamber continuous MFC model
electrode redox reaction are modelled using the Monod equation and
First two chamber model for MFC

first order reactions respectively. Citing that H+ ions permeation from

Two chamber batch MFC model

anode to cathode and diffusion from air to the surface of cathode

electrode are very fast, all mass transport processes are assumed to be
non-limiting compared to the biochemical and redox reactions [27].
transfer mediator
First MFC model

Table 1
Description

Important factors considered in BES mathematical models.

Important BES models and their features.

Criterion Options

Spatial Dimension 1D 2D 3D
Recio-Garrido et al. [40]
Merkey and Chopp [36]
Zhang and Halme [27]

Picioreanu et al. [29]

Picioreanu et al. [30]

Picioreanu et al. [32]

Picioreanu et al. [33]

Esfandyari et al. [42]

Esfandyari et al. [43]

Chamber Anode Cathode Both anode

Sirinutsomboon [38]
Alavijeh et al. [22]
Oliveira et al. [37]

Kazemi et al. [23]

Marcus et al. [28]

and cathode
Pinto et al. [31]

Pinto et al. [35]

Zeng et al. [34]

Ping et al. [24]

Ping et al. [41]

EET Direct (conductive Mediated

Yao et al. [39]

biofilm)
Microbial Pure Culture Mixed Culture
Community
Study

Biofilm No Yes (biomass

Table 2

attached and/or
10
11

12
13
14
15
16
17
18
19
20

suspended)
1
2
3
4
5
6
7

8
9

305
S. Gadkari et al.
Nernst equation and Faraday’s law is used to calculate the electro-
motive force and the current respectively. The parameters of the model
are first estimated from experimental results by using the least square
and trial and error methods and the model is then used for predicting
the current output based on the input concentrations of the substrate
and the mediator. A correlation between the total over-voltage and
current output is also obtained [27]. This model creates a simple for-
mulation based on a lot of assumptions but serves as a good starting
point for MFC analysis and acts as a basis for the more advanced models
that were developed later.
Picioreanu et al. [29] developed a more comprehensive multi-
dimensional mathematical model for the anodic chamber of MFCs
considering a mixed culture of bacteria suspended in the anode
chamber and also attached to the anode electrode. Electron transfer
from the microorganisms to the electrode is assumed to occur via a
diffusible redox mediator. Butler-Volmer equation is used to derive the
current density produced in the electrochemical mediator oxidation and
ohm’s law is used to calculate voltage considering activation, ohmic
and concentration over-potentials. A double Monod kinetic equation is
used to calculate the rate of substrate conversion with oxidized med-
iator leading to microbial growth [29]. Rate of microbial growth re-
sulting from substrate conversion with oxidized mediator is expressed
using a double Monod kinetic expression. The bulk of the anode
chamber is considered to be ideally mixed and thus the substrate and
the biomass concentrations in the bulk do not change in space dimen-
sion. However as the substrate is consumed its concentrations changes
as a function time based on rates of exchange with the exterior and the
rates of reactions in the bulk, in the biofilm and on the electrode. Si-
milarly a mass balance expression is derived for all biomass types de-
pending on the rates of detachment and attachment. Unlike in the bulk,
biomass and substrate concentrations change both spatially and with
time in the biofilm subdomain depending on the diffusion coefficients
and the respective rates of production and consumption. Migration of
ions in the electric field is however neglected. Picioreanu et al. [29]
used the model to understand the influence of different operational
conditions such as substrate utilization yields, standard potential of the
redox mediator, ratio of suspended to biofilm cells, initial substrate and
mediator concentrations, mediator diffusivity, mass transfer boundary
layer, external load resistance, endogenous metabolism, etc., on evo-
lution of important parameters such as current, charge, power, sub-
strate consumption and biomass growth rate. They also identified that
current distribution was more uniform in homogeneous biofilms as
compared to more distributed spread-out biofilms [29]. Fig. 3 shows
the prediction of current density and 2D concentration distributions for
the oxidized mediator obtained by Picioreanu et al. [29]. It should also
be noted that while 1D and 2D cases using this model can be solved
quite easily in a short period of time, solving the full 3D model takes
long computational times (14 h for 15 days of MFC operation). Also,
though Picioreanu et al. [29]’s model is more comprehensive than
Zhang and Halme [27]’s initial attempt, it was only applied for the case
of a simple substrate feed (only acetate).
In a later study, Picioreanu et al. [30] extended their previous model
[29] by integrating with the IWA Anaerobic Digestion Model No. 1
(ADM1), which allowed the understanding of the interactions between
coexisting methanogenic communities and electroactive bacteria
transferring electrons to a microbial fuel cell anode via soluble redox
mediators. Successively, the original model was further extended by
Picioreanu et al. [32] to calculate spatial pH distribution and solutes
speciation by adding the Nernst-Planck fluxes of ions (electromigration
and diffusion) together with an ionic charge balance. This model also
allowed the study of the different two- or three-dimensional geometry
of the electrode/biofilm which was an improvement over previous
model that only allowed the planar electrode system [32]. Three cases
studies were shown to highlight the new features of the model, however
the results were not compared with any experimental data [32].
In addition to the above three comprehensive multi-dimensional
306
Chemical Engineering Journal 343 (2018) 303–316
models [29,30,32], Picioreanu et al. [33] also developed a simple
mathematical model based on ODEs that accurately describes the dy-
namics in an MFC anodic chamber with suspended cells and electron
transfer via a diffusible mediator. In this model, all variables are con-
sidered spatially uniform and just a time dependent solution is pre-
sented [33]. This model does not consider any biofilm but includes two
domains in the anode chamber, bulk liquid and the mass transfer
boundary layer adjacent to the anode. The rate of substrate consump-
tion is derived based on the double Monod expression for the substrate
and oxidized mediator concentrations. Current density is expressed
using the Butler-Volmer equation and the voltage is calculated using
Ohm’s law considering the ohmic and activation over-potentials. Mass
balances are formulated for the three soluble components (glucose,
oxidized mediator and reduced mediator) in the bulk liquid and in the
boundary layer [33]. The kinetic and mass transfer parameters in the
model are derived using a parametric estimation study by comparing
with experimental data from Delaney et al. [44]. The model has been
used to investigate the effect of different operational parameters on the
MFC performance [33].
Tables 3A, B, and C present an overview of some of the key equa-
tions used in BES models.
Marcus et al. [28] developed an important mathematical model
describing the biofilm as a conductive solid matrix, which has a specific
conductivity and accepts electrons from the biofilm bacteria and con-
ducts them to the anode electrode without the needs of any electron
shuttles. This approach is based on the experimental findings of certain
type of bacteria that allowed direct (mediatorless) transfer of electrons
to the electrode [46,47]. This dynamic, one-dimensional model con-
siders two microbial species in the biofilm domain [28]. In addition to
the active bacteria which contributed to substrate utilization, this
model also included a diffusive non-conductive layer (made up of in-
active microbes) between the conductive matrix and the bulk anodic
liquid. Ohm’s law is used to calculate the current density and a novel
Nernst-Monod equation is derived to describe the relationship between
the rate of carbon source consumption, its concentration, and the
electrical potential [28]. Here the Nernst model which is typically used
by electrochemists to describe redox potential is combined with the
Monod kinetics used by biologists to describe the dependence of bio-
logical growth on the concentration of electron donor/acceptor to de-
velop the Nernst-Monod equation that described the relation between
bacterial kinetics, substrate concentration and the electric potential.
The model includes steady-state mass balance of substrate in the biofilm
based on molecular diffusion and consumption rate and a dynamic mass
balance or the biomass (active and inert) based on the growth, re-
spiration and decay. The conductivity of the matrix has been linked to
the current density and local voltages along the biofilm depth. Marcus
et al. [28]’s model is considered an important milestone in under-
standing electron transfer mechanisms and describes the relations be-
tween concentration of the substrate, local potential values, biofilm
conductivity and the concentration gradient of the species involved in
the process. A representative result from Marcus et al. [28]’s study is
shown in Fig. 4, describing the change in current density and steady
state profiles of the local potential (η), substrate and active biomass
volume fraction at different detachment rates. This model predicts MFC
performance trends that have been observed before, however it does
not include any direct experimental comparison [28].
Marcus et al. [28] model served as a basis for many advanced direct
conduction based models developed in future. For example, Merkey and
Chopp [36], extended Marcus et al. [28]’s work to develop a two di-
mensional model for studying the influence of anode geometry on the
MFC performance. This model is validated with experimental data and
used for studying the effect of anode numbers, fluid flow speed and
anode density on current production [36]. In a follow-up study Merkey
and Chopp [48] extended their previous model [36], to study the
competitive growth characteristics between two anode-respiring bac-
terial species, one that utilize a diffusive mediator, other that utilizes a
S. Gadkari et al. Chemical Engineering Journal 343 (2018) 303–316

Fig. 3. Simulation result from Picioreanu et al. [29], showing current density (A/m2 ) and cells distribution on the anode surface after 1–3 and 6 days. 2D concentration distributions for
the oxidized mediator are shown on the cell distribution plots as gray-scale contour levels. [Figure has been reprinted from Water Res. 41(13) 2921–2940; Copyright (2007) with
permission from Elsevier.]

conductive extracellular polymer (EPS) matrix to transfer electrons to
the anode. The competition between the two species for space and
nutrients is explored and it is found that the bacteria that conducted
electrons using the EPS matrix show optimal growth [48]. Renslow
et al. [49] also developed a biofilm model considering dual extra-
cellular electron transfer mechanisms.
Sedaqatvand et al. [50] extended the conduction based approach of
Marcus et al. [28] and combined with Genetic Algorithm to estimate the
design parameters of a single chamber MFC treating dairy wastewater.
They found that in a system with concentration boundary layer and
biofilm conductivity as the main resistances, the contributions of ohmic
and concentration overpotentials are almost equal in dropping cell
voltage [50]. Alavijeh et al. [22] also used Marcus et al. [28]’s model as
a basis to develop a general microbial electrochemical cell model that
can be used to study both microbial fuel cell as well as microbial
electrolysis cell. Though very similar to Marcus et al. [28]’s formula-
tion, this model considers Bernard’s anaerobic digestion kinetics at the
anode and in case of MEC it also provides an expression to calculate the
net volumetric hydrogen production rate at the cathode based on the
cathode efficiency [22]. Kazemi et al. [23] adopted the conductive
biofilm approach and developed the first model for MES. Applying
Marcus et al. [28]’s approach to model a biocathode, this 1D dynamic
model describes microbial based electrosynthesis of organic compounds
(acetate) and can provide useful information regarding electron transfer
in biofilms and kinetic parameters for bacterial growth [23]. Recently,
Teleken et al. [51] also used the conductive biofilm approach to model
the bioanode of an MFC inoculated with marine microorganisms.
Other than the seminal model of Marcus et al. [28], which has been

307
S. Gadkari et al. Chemical Engineering Journal 343 (2018) 303–316

Table 3
Commonly used equations in the BES models.

Equation Description Reference

A: Equations for Microbial kinetics

Monod kinetics Model to describe microbial growth rate and substrate consumption rate, when growth rate is only limited [21,31]
μ = μmax
S by the substrate (nutrient) concentration. μ = specific growth rate, μmax = maximum specific growth rate,
Ks + S
S = limiting substrate concentration, Ks = half saturation (Monod) constant, q = substrate consumption
S
q= qmax rate, qmax = maximum substrate consumption rate.
Ks + S
Multiplicative Monod Kinetics Here microbial growth rate is assumed to be limited by concentrations of substrate and oxidized form of [29]
q = qmax
S Mox the mediator. Km = mediator half saturation coefficient, Mox = oxidized mediator concentration.
K s + S Km + Mox
Nernst-Monod Kinetics Assuming the biofilm as a porous conductive matrix, Marcus et al. [28] derived this equation by combining [28]
the Nernst model typically used by electrochemists to describe redox potential with the Monod kinetics.
q = qmax ( S
Ks + S )( 1
1 + exp [−Fη / RT ] ) F = Faraday constant, η = local potential, R = ideal gas constant, T = temperature.

B: Material balance equations

Space independent equations Substrate and biomass material balance is described assuming biofilm retention with equal influx and [31]
dS
= −qa Xa −qm Xm + D (S0−S ) effluent rates. This specific model considers that substrate is being consumed by two competing bacterial
dt populations [31]. Subscripts a and m refer to anodophilic and methanogenic bacteria, X = biomass
dXa
= −μa Xa −K d,a Xa −αa D Xa concentration, S0 = influx substrate concentration, K d = decay rate, α = biofilm retention constant,
dt
dXm D = dilution rate, t = time.
= −μm Xm −K d,m Xm −αm D Xm
dt
Conduction based model Steady state mass balance for substrate based on diffusion and convection. Dynamic mass balance for the [28]
∂2S active and inactive bacteria based on accumulation, advection, growth and decay of the two microbial
Ds,f + = Xf ,a q
∂z2 communities in the biofilm. Ds,f = diffusion coefficient of substrate in the biofilm, ϕa and ϕi = volumetric
∂ϕa ∂ (vϕa)
+ = Yq−rres−rina fraction of active and inactive biomass, Xf ,a and Xf ,i = density of active and inactive biomass.
∂t ∂z
∂ϕi ∂ (vϕi) Xf ,a
+ = r
∂t ∂z Xf ,i ina

Multidimensional model Applicable for both continuous and batch mode (ϕ = 0), this model provides the biomass and substrate [29]
Biofilm material balances in both biofilm and the bulk liquid. The bulk liquid is assumed to be completely mixed,
∂SF
= ∇·(DSF ) + rs,F whereas biofilm is characterized by spatial concentration gradients. Subscript F and B refer to biofilm and
∂t
bulk liquid respectively. D = diffusion coefficient, ϕ = volumetric flowrate, Sin and Xin = initial substrate
Bulk Liquid
and biomass concentration, rS,B and r X ,B = net substrate reaction rate and net biomass reaction rate in the
dSB ϕ 1
dt
= (S −S ) + rS,B +
vB in B
∫ r dV + v1
vB vF S,F
∫AF rS,E dA bulk, rS,F = net substrate reaction rate in the biofilm, rS,E = electrochemical rates of solute component
B
dXB ϕ A A change on the electrode surface, rdet and rata = net biomass detachment and attachment rates, vB = bulk
= (Xin −XB ) + r X ,B + rdet F −rata F
dt vB vB vB liquid volume.

C: Electrochemical equations
Ohm’s Law Used to calculate BES cell output voltage and current, accounting for activation, concentration and ohmic [29]
Vcell = IRExt polarization losses. Vcell = BES cell voltage, I = current, RExt = external resistance, Subscripts C and A
Vcell = (ECB−ηc,act −ηc,conc ) represent quantities at cathode and anode respectively, EB = ideal equilibrium cell potential,
ηact = activation overpotential, ηconc = concentration overpotential, ηohm = ohmic overpotential.
−(EAB−ηc,act −ηc,conc )−ηohm
Nernst-Monod model Expression for current distribution in the conductive biofilm matrix considering electron generation from [28]
j = −kbio
dη biomass synthesis and self-oxidation. j = current density, kbio = biofilm conductivity, η = local potential,
dz
γ1 and γ2 = electron equivalence of substrate and active biomass, τ = time conversion factor, f e0 = fraction
∂2η Fγ Fγ
0= kbio 2 − 1 f e0 Xf ,a q− 2 Xf ,a rres of electrons from substrate used for energy generation to support synthesis, Xf ,a = active biomass density,
∂z τ τ
rres = specific rate of endogenous respiration.
Ohm’s Law accounting mediator concentration BES cell current based on ohmic, activation and concentration losses including mediator concentration. [31]
I=
EOCV − ηact − ηconc Mred EOCV = open circuit voltage, RInt = internal resistance, Mred = reduced mediator fraction, ∊ is constant.
RExt + RInt ∊ +Mred
Butler-Volmer equation Standard equation to describe electrochemical kinetics considering both cathodic and anodic reactions at [21]
the same electrode. I0 = exchange current density, α = charge transfer coefficient, n = number of
I = I0 ⎡exp
⎣
(
η −exp
RT a
αnF
RT ) ( −(1 − α ) nF
)
ηa ⎤
⎦ electrons involved in the reaction, ηa = overpotential.
Butler-Volmer-Monod equation Expression for current distribution derived by combining Butler-Volmer kinetics with enzyme kinetics (to [45]
1 − e−fη represent biochemical conversion). Imax = maximum current density, K1 and K2 = lumped parameters,
I = Imax K
K1 e−(1 − α ) fη + K2 e−fη + ⎛ M + 1⎞ KM = substrate affinity constant, f = F /(RT ) .
⎝ S ⎠

adopted and expanded in numerous other studies, another benchmark
model was developed by Pinto et al. [31]. In this dynamic model based
on ODEs, Pinto et al. [31] describes the anodic chamber of a single
chamber MFC considering two microbial populations (anodophilic and
methanogenic bacteria). The charge transfer between the substrate and
the anode is based on an intracellular mediator, however extracellular
electron transfer via nanowires or direct contact with the anode is also
considered. The microbial populations are assumed to be both attached
(anodiphilic and methanogenic) and suspended (methanogenic). Sub-
strate (acetate) is assumed to be uniformly mixed in the anodic chamber
and the biofilm formation and retention is simulated using a two-phase
growth-washout model. Growth of anodiphilic bacteria is described by
the multiplicative Monod kinetics and mass balance for substrate and
intracellular mediators is also described. The expression for current
output is derived using Ohm’s law and the voltage over-potentials [31].
The model parameters are estimated using the Nelder-Mead simplex
algorithm and the model is then used to study the influence of organic
load and external resistance on MFC power output and long-term
system performance. This ODE based simple model is easy to imple-
ment, allows fast numerical simulations and can be used for both pro-
cess control and optimization [31]. In a follow up study Pinto et al. [35]
extended the model to describe MEC operation and predict H2 pro-
duction rate. In this 1D dynamic model, the two population model
described in the previous study was combined with the anaerobic di-
gestion model proposed by Bernard et al. [52] under the assumption
that anaerobic degradation of wastewater can be described by a single
hydrolysis and fermentation step of complex organic matter conversion
to acetate [35]. This is the first model that described H2 production
from complex organic matter in an MEC [35].
Ping et al. [31]’s model was also extended further by Ping et al. [24]

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S. Gadkari et al.
Fig. 4. Simulation results from Marcus et al. [28]’s study showing changing current
density as a function of time and the steady state profiles of the local potential (η ),
substrate, and active biomass volume fraction at different detachment rates. [Figure has
been reprinted from Biotechnol. Bioeng. 98(6) 1171–1182; Copyright (2007) with per-
mission from John Wiley and Sons.]
to simulate the dynamic behaviour of a microbial desalination cell. This
model [24] is also based on ODEs similar to Pinto et al. [31], but in
addition to the mass balance for the substrate, microorganisms and the
mediators, the mass balance for salt has also been described. After
obtaining the model parameters by fitting with experimental data from
small lab-scale MDC system, the model is used to predict the effect of
different parameters (substrate flow rate, external electrical resistance,
salt solution flow rate) on performance of the MDC. The model is also
validated with experimental data from a large-scale MDC system [24].
Ping et al. [24]’s model was further extended to study brackish water
desalination and wastewater treatment, boron removal using different
BESs [53,41]. Recio-Garrido et al. [54] combined the model equations
described by Pinto et al. [31] with the equivalent electrical circuit
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model for of an MFC to understand the effect of charge storage on the
fuel cell performance. This combined bioelectrochemical-electrical
model allowed for both process optimization (that can be performed
offline) as well as online approach that allows real time estimation of
electrical parameters such as internal capacitance (C), open circuit
voltage (Eoc ) and internal resistance of the system, as the simulations
are run together with the experiment. This model presents a guiding
pathway for development of software sensors for process control and
online monitoring of MFCs [54]. Nakasugi et al. [55] also used Pinto
et al. [35]’s approach as a basis to model electromethanogenesis (EM)
in a BES.
3.1. Anode and cathode combined analysis
All the models discussed so far are limited to the analysis of a single
electrode (anode or cathode) of a BES. As has been highlighted in
several studies, both the electrodes of BES influence the performance of
the process [9,19]. In order to obtain a thorough understanding of the
BES, it is important to develop coupled models that include the phe-
nomena occurring at both anode and cathode and should simulta-
neously simulate both the fast electrical dynamics and mass transfer
processes (milliseconds to seconds) along with the relatively slow dy-
namics of microbial growth dynamics (hours to days) [19].
The first model for BES that considered the phenomena in both
anode and cathode chambers was developed by Zeng et al. [34]. This
work is based on similar models developed previously for chemical fuel
cells such as direct ascorbic acid fuel cells and direct methanol fuel cells
[34]. In this two chamber model, both the bio-electrochemical and the
electrochemical reactions occurring at anode and cathode respectively
are modeled using Butler-Volmer expressions. Protons and cations are
neglected in the cathode reaction, however. Both anode and cathode
chambers are assumed to be perfectly mixed, and thus the mass balance
of components in anode and cathode chambers only varies in time, as a
function of the corresponding reaction rates. The charge balance at the
anode and cathode is based on the cell current density, the respective
capacitances and the reaction rates [34]. The total cell voltage is cal-
culated after accounting for the voltage losses due to activation and
concentration over-potentials as well as the membrane and solution
resistances. The model parameters are estimated by fitting with ex-
perimental data and the model is then used to simulate both steady
state and dynamic performance of the MFC as a function of operating
parameters such as the acetate feed flow-rate, acetate feed concentra-
tion. The model is tested with both simple (acetate) and complex (ar-
tificial wastewater) substrate feed. While this is the first model to de-
velop a coupled solution considering both the electrodes, one of the
major limitation of this study is that it does not consider the biofilm
characteristics at the anode which have been shown to significantly
affect the performance of the system. However the model is very easy to
implement and can be used as an effective tool for fast optimization
studies of MFC and also serves as a good basis for the development of
more detailed two-chamber models [34].
Oliveira et al. [37] extended Zeng et al. [34]’s model by including
heat balance and biofilm formation and developed a more compre-
hensive two chamber model for MFC performance analysis. In this 1D
steady state model, the bio-electrochemical reaction occurring at the
anode is modeled using Tafel and Monod equations and the electro-
chemical reaction at cathode is described by Tafel equation. Effective
Fick model is used to describe the mass transfer in the electrodes and
the biofilm, and heat balance is based on Fourier’s law. Interface con-
centrations of the components are described using partial coefficients
assuming local equilibrium [37]. The model predictions are compared
with both experimental and previous simulation studies and the model
is found to show the correct trends of the influence of current density on
the anode and cathode overpotential, on the biofilm thickness, tem-
perature and concentration profiles [37]. With a simple 1D steady state
formulation this model is quite easy and computationally less straining
S. Gadkari et al.
to solve and can be used for quick optimization studies [37]. Oliveira
et al. [37]’s model is an improvement over Zeng et al. [34]’s approach,
however it does not include dynamic analysis and thus cannot be used
to study and understand how operational parameters influence the MFC
performance over time. Also, though this model considers the biofilm
and includes the Monod kinetics in the anode electrochemical equation,
the biofilm is assumed to remain constant assuming equal microbial
growth and biomass losses [37]. This assumption significantly reduces
the biofilm functionality in the model [37].
Yao et al. [39] further extended the dual chamber MFC models
proposed by Zeng et al. [34] and Oliveira et al. [37], by developing a
2D two phase mass transport model for MFC. This model assumes a
steady state mass transport, and does not include diffusion of CO2, O2
and acetate into the membrane. An agglomerate model has been used to
describe the mass transport process in the cathode catalyst layer. The
local over-potential is calculated assuming proton transport in liquid
phase and electron transport in the solid phase of the MFC. The model
domain included anode chamber (represented by the biofilm and the
anode electrode layer), the membrane and the cathode chamber (re-
presented by the cathode catalyst layer and the cathode electrode
layer). Everything except the cathode electrode layer is considered as
the liquid phase region for electric potential calculations. Reactions at
the anode and cathode are represented by the Tafel-Monod expression
and the Tafel-like expressions respectively and mass conservations
equations were based on the classical two-phase flow theory. To sim-
plify the calculations, the microbial composition is assumed to be
uniform over the biofilm and due to steady state assumption the rate of
change of biomass over time is also considered zero. The 2D model is
solved using the finite volume method and is validated against ex-
perimental data which showed good agreement. Subsequently it is used
to study the effect of the biofilm and solution conductivity and it is
found that while biofilm conductivity had a continuous linear influence
on improving the cell performance, the ionic conductivity reaches a
plateau after an initial improvement. The mass transfer results show a
concentration gradient in the x direction for acetate, while oxygen
concentration in the porous cathode show a nearly uniform distribution
[39]. Gas-liquid two-phase flow typically occurs in an MFC and this
model presents the first formulation to model this two phase flow [39].
However it has a lot of scope for improvement in future by providing a
more dynamic analysis with a detailed biofilm growth model and also
improving the internal distribution of products and reactants in the
model.
Sirinutsomboon [38] developed a 1D dynamic model for a single
chamber membraneless MFC considering both anode and cathode. In
this study, sucrose (which is a primary sugar of Molasses, a by-product
of the sugar industry) is used as a substrate for the anode bacteria and a
layer of polytetrafluoroethylene (that is permeable to oxygen) is used to
separate the anolyte from the cathode. The rate of substrate con-
sumption at the anode is described using the Nernst-Monod equation,
while the oxygen reduction reaction at the cathode is expressed using
Monod and Butler-Volmer kinetics. Diffusion of oxygen in the cathode
electrode is described by Fick’s second law [38]. The biofilm descrip-
tion in this model is similar to that by Marcus et al. [28]. Biofilm is
assumed to be a conductive matrix and the local potential is calculated
based on Ohm’s law and the steady-state electron balance [38]. The
simulation program for this model is developed in a visual basic in-
terface and is used to study the effect of operational parameters such as
the initial substrate concentration, biofilm thickness, cathode thickness,
etc. on the system performance. This model does not describe any ex-
pressions for change in active biomass concentration and thus the
biofilm thickness basically remains the same as the initially selected
value [38]. chamber batch MFC model [42] developed a two chamber
batch MFC model considering both electrodes based on a lumped for-
mulation. The model consists of three domains, bulk liquid in the anode
chamber, biofilm attached to anode and bulk liquid in the cathode
chamber. Lactate is assumed to be the substrate at anode, which is
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Chemical Engineering Journal 343 (2018) 303–316
reduced by the bacteria to release H+ ions and electrons. Electrons are
assumed to be transferred to the anode via the direct conduction me-
chanism proposed by Marcus et al. [28]. Three kinetic models are tested
to calculate the bacterial growth rate, namely the Monod equation,
Blackman model and the Tessier model. These growth rates are sub-
stituted in the Nernst-Monod equation to derive the rate of substrate
consumption. Expression for mass balance in the biofilm of the active
and inactive biomass, substrate, CO2 and H+ ions are described. Ad-
ditionally, mass balance for substrate and CO2 in the anode bulk liquid
and O2 in the cathode bulk liquid are described. The total MFC output
voltage is calculated based on the Ohmic, activation and concentration
losses. Model parameters are estimated using a parametric estimation
study based on experimental data. The model predictions of voltage and
current are subsequently compared with experimental results and an
excellent agreement is obtained. It is also shown that the Monod model
predicts the substrate concentration more accurately as compared to
the Backman and Tessier models [42]. This batch MFC model [42] is
extended to a continuous two chamber MFC model by Esfandyari et al.
[43]. These simple models are quite useful in quick performance testing
of MFC voltage and current. However the lumped formulation assumes
that all quantities are uniformly distributed and no change occurs
spatially, which is a major limitation of this approach [42,43]. Many
studies in the past have shown that the substrate and other components
have a spatial gradient, particularly in the biofilm which influences the
dynamic performance of the BES.
Ismail and Habeeb [56] combined the approaches used in previous
models [32,34,37] and developed a two chamber MFC model by in-
tegrating the macro-scale dynamic mass balance for solutes and bio-
mass in the bulk liquid with the micro-scale phenomena in the biofilm
represented by a 2D model. The fluxes are integrated over the open
boundaries of the micro-scale domain to link the two scales in the
model [56].
Ou et al. [57–59] published a series of studies focused on developing
steady state and transient mathematical models for studying single
chamber air cathode MFC systems. It is found that electrical migration
did not have a major impact on the power densities of MFC [57]. It is
also found that the diffusion and dissolved oxygen content in the
cathode are the crucial parameters influencing the performance of the
air-cathode MFC [58]. The steady state model showed that PBS buffer
solution performed better compared to other buffers (NaHCO3, NH 4 Cl)
for pH neutralization [59].
3.2. Life cycle analysis
Along with the steady state and dynamic performance studies of
BES, it is also important to conduct a life cycle and economic analysis to
determine the environmental and economic implications of the system
[4,60–62]. There are some studies that present the environmental costs
and benefits based on life cycle assessment (LCA) of microbial elec-
trochemical cells such as MFC and MEC [61,63]. Also, life cycle analysis
of BES used for resource recovery from (metal rich) wastewater (e.g.
from mining) has been investigated to relate energy flow, charge bal-
ance, Coulombic efficiency and rates of treatments of organic waste rich
(at anode) and metal rich (at cathode) wastewaters [64,65]. This in-
tegrated system thus provides two simultaneous services: reduced me-
tals are deposited on the cathode and organic wastewater is treated at
the anode. In a recent study, Shemfe et al. [66] have presented a
modeling framework that integrates the dynamic simulation model
with life cycle and techno-economic analysis for a BES based on formic
acid synthesis. Such integrated models can be used to study the impact
of operating parameters of BES based on environmental and economic
objectives and need to be explored further.
4. Novel modeling strategies and integrated system models
In addition to the above standard BES models based on ordinary or
S. Gadkari et al.
Fig. 5. BES models based on specific approach or application.
partial differential equations, there are several mathematical models
that have been developed using other methodologies such as the models
based on artificial intelligence or the cellular non-linear network (CNN)
model, etc. There are many other models that are based on standard
equations but have been developed for studying a specific parameter in
a BES (like ion transport, the polarisation curve, control, etc.) or for
investigating novel BES applications/designs by integrating with other
technologies. A list of several such non-traditional models has been
described in the Fig. 5.
The reference list cited against each category in Fig. 5 is not ex-
haustive. The aim here is to highlight some notable work and guide the
readers towards the relevant literature.
4.1. Polarisation curve
Wen et al. [67] developed an MFC model based on polarisation
curve and found that reaction kinetics and mass transfer losses con-
tributed the most towards the MFC performance. Hamelers et al. [45]
derived the Butler-Volmer-Monod kinetic model to represent the bio-
chemical and electron transfer reactions at the bio-anode of an MFC and
applied this model to a set of polarisation curves obtained under dif-
ferent growth conditions and anode materials. When compared to the
polarization curves obtained using the Nernst-Monod model, the Butler-
Volmer-Monod model is shown to provide a better agreement with
experimental data [45].
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4.2. Ion transport
Harnisch et al. [68] developed an explicit model to describe ion
transport across ion exchange membranes. Diffusion and migration of
ions is described using the Nernst-Planck equation. They showed that
the presence of membrane causes a pH gradient and a significant vol-
tage drop (due to increase in ohmic membrane resistance) [68]. Some
other BES Models developed by Dykstra et al. [69], Liu et al. [70] and
Qin et al. [71], are focussed on studying ion transport through mem-
branes and ammonia recovery at the cathode.
4.3. Control models
Yan and Fan [72] combined the two chamber dynamic model pro-
posed by Zeng et al. [34] with a fuzzy logic based PID (proportional-
integral-derivative) controller to achieve a constant voltage output in
an MFC. In a later study Fan et al. [73], designed a model predictive
controller that is based on Laguerre function and exponential data
weighting and found that this improved controller provides good
steady-state behaviour as well as satisfactory dynamic property. Abul
et al. [74] also developed a control-oriented dynamic model for MFC
with state-space representation. The model is validated against ex-
perimental data from a membrane-less single-chamber MFC system.
The model predictions of open circuit anode potential, cathode poten-
tial and substrate concentration showed good agreement with the ex-
perimental results.
S. Gadkari et al.
4.4. Artificial intelligence (AI) methods
Garg et al. [25] used artificial intelligence (AI) methods namely, the
multi-gene genetic programming (MGGP), artificial neural network
(ANN) and support vector regression (SVR) to model the voltage
parameter (based on temperature and ferrous sulfate concentrations) of
MFC system during, before and after start-up operating conditions. In
terms of generalization ability and the computational time, MGGP
model showed the best performance followed by ANN and SVR. Lesnik
and Liu [75] used ANN based machine-learning, data-mining approach
to develop a stochastic model for predicting the microbial assemblages
and reactor characteristics in a study involving 33 MFCs using a number
of substrates and three different wastewater compositions. The ANN-
based models successfully predicted changes in both biofilm commu-
nities and reactor performance at a given taxon level within 2–16%
error incorporating both biotic and abiotic parameters. The models that
used biotic interactions show more accurate predictions than those that
did not use them [75]. These AI based models show great potential in
predicting the performance of BES systems.
4.5. Proton condition in biofilm
Marcus et al. [76] developed a novel modeling platform, Proton
Condition in Biofilm (PCBIOFILM) describing the release of protons
from anode-respiring bacteria (ARB) that are common in biofilm anodes
of different microbial electrochemical cells [76]. This model helps in
linking the proton condition to the diffusion and reactions at the biofilm
anode. PCBIOFILM model explains how changes of pH in the biofilms
are controlled via proton transport by the diffusion of phosphates and
carbonates (alkalinity carriers) and why carbonates provide higher
current density, faring as a better source of alkalinity than phosphates.
In a following study, Marcus et al. [77] further expanded the PCBIO-
FILM model by including electrical neutrality and an electrical field to
study the impact of migration on ion-transport.
4.6. Equivalent electrical circuit model
Coronado et al. [78] developed a simple equivalent electrical circuit
(EEC) model to represent the fast process dynamics linked to the elec-
trical properties of a MFC operated with pulse-width modulated con-
nection of the electrical load. This simple EEC model described the slow
and fast output voltage responses using two resistors and a capacitor.
All the electrical elements are assumed constant and the model para-
meters are obtained by data fitting using experimental results. Though
this model has a limited predictive capacity it may be useful for per-
formance optimization and real time MFC control. The on-line para-
meter identification strategy employed in another study by Coronado
et al. [79], highlighted its usability for real time MFC monitoring. Fig. 6
shows the MFC Equivalent Circuit Model described by Coronado et al.
[79]. Park et al. [80] developed a more advanced EEC model by
Fig. 6. MFC Equivalent Circuit Model described by Coronado et al. [79], consisting of two
internal resistances R1 and R2 and internal capacitance C. [Figure has been reprinted
from J. Process Control 35, 59–64; Copyright (2015) with permission from Elsevier.]
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Chemical Engineering Journal 343 (2018) 303–316
representing equivalent capacitance in parallel and series resistances
that allowed dynamic characterisation of both output voltage and
current and helped in explaining the anodic electron flow and electrical
charge storage in an MFC system. In addition to the above some more
specific EEC models are described in Xia et al. [20].
4.7. BES integrated with membrane filtration
Membrane bioelectrochemical reactors (MBERs) obtained by in-
tegrating membrane filtration with bioelectrochemical systems can
produce high-quality effluents (free from volatile suspended solid (VSS)
and pathogens) and are thus being proposed as a useful approach for
sustainable wastewater treatment. Li and He [81] developed a mathe-
matical model for MBERs by combining microbial fuel cell and mem-
brane bioreactor models that are linked by organic loading rates (OLR),
aeration intensity, and reactor configuration. This model is used to
predict the substrate consumption, membrane fouling, current genera-
tion and nitrogen removal within MBERs. Furthermore, Li et al. [82]
developed a mathematical model for MBERs with an external mem-
brane module.
4.8. Integrated photo-bioelectrochemical system
Luo et al. [83] adopted the approaches developed in previous stu-
dies [31,24] to develop a mathematical model for integrated photo-
bioelectrochemical (IPB) system for simultaneous wastewater treatment
and bioenergy recovery. While most of the basic equations are adopted
from Pinto et al. [31], this model also considered the mass balance in
the cathodic chamber for the substrate (COD), suspended algal biomass,
dissolved oxygen, NH+4 -N, NO3-N, and total phosphorus in the cathode.
Additionally the current generation terms included the overpotential
introduced by oxygen concentration in the cathode. Total 53 model
parameters are estimated using data fitting against results from ex-
periments. The IPB reactor performance is studied at different opera-
tional conditions (influent COD concentration and the anolyte flow
rate) [83]. This is the first model developed for an IPB system and more
advanced models can be developed by including the pH calculations,
spatial concentration gradient in the cathode and including more di-
verse mechanisms of algal-bacterial consortium in the cathode.
4.9. Integration with activated sludge model
Wastewater treatment typically involves more diverse substrate feed
and bacterial population, however this is seldom reported in the
mathematical models for BES. Capodaglio et al. [84] attempted to ad-
dress this issue by integrating the 1D dynamic model of Capodaglio
et al. [31] with the Activated Sludge Model No. 2d (ASM2d) and a more
complex substrate feed represented in particulate (X) and soluble (S)
forms. This model is used to predict the growth rate of microorganisms,
COD degradation, methane production, and current generation in a
MFC system. The results from the model also showed reasonable
comparison with experimental data [84]. In a recent study, Krieg et al.
[85] developed a correlation between parameters from the activated
sludge model number 1 (active heterotrophic and autotrophic biomass)
and the measured current output of a MFC in a laboratory wastewater
treatment plant.
4.10. Cellular non-linear network model
Tsompanas et al. [26] used a novel approach to study MFC perfor-
mance. They used a cellular non-linear network (CNN), which is a
uniform regular array of locally connected continuous-state machines,
or nodes that update their states simultaneously in discrete time.
Tsompanas et al. [26] used this network to simulate the reactions in a
two chamber MFC assuming electron transfer via diffusible mediators.
The double Monod limitation equation is used to calculate the substrate
S. Gadkari et al.
Fig. 7. Important parameters and their different variations implemented in BES mathematical models.
consumption rate, Fick’s second law to represent diffusion and the
Butler-Volmer equation to calculate anode current density and these are
reflected in the local rule of the CNN structure. This model is designed
in 2D and is used to study a cross sectional area near anode. The model
is used to predict the spatial gradients of substrate and biomass as well
as to investigate the effect of operating parameters on the current
generation [26]. This new approach of using an array of analog dy-
namic processors or cells to represent a complex physical system has
great potential and should be explored further to understand the cou-
pled mechanisms governing BESs.
4.11. Microfluidic BES models
Mardanpour et al. [86] and Mardanpour and Yaghmaei [87] de-
veloped dynamic mathematical models to study microfluidic MFC and
MEC systems. Mardanpour et al. [86]’s model for microfluidic MFC
describes the substrate consumption and the bacterial distribution of
both suspended and the bacteria attached to the anode electrode based
on the transport parameters obtained from chemotaxis. The model is
validated with experimental results from a glucose fed microfluidic
MFC and is used to study the evolution of spatial distribution of the
biomass and substrate, and effect of external resistance, substrate flow
rate, and hydraulic diameter on the microfluidic MFC performance. It is
found that the power generated in the system is inversely proportional
to the hydraulic diameter of the microchannel. A similar model is used
by Mardanpour and Yaghmaei [87] to study microfluidic MEC perfor-
mance. The net hydrogen production rate is calculated based on the
generated current and the cathode efficiency, and is also validated
against experimental results from a glucose fed MEC.
4.12. Hydrodynamic analysis
In addition to the reaction kinetics, fluid flow patterns in the BES
have been shown to have a significant impact on the performance of the
system [88]. Some mathematical models have been developed specifi-
cally to focus on understanding the influence of hydrodynamics on the
BES performance. In one of the first such studies by Kim et al. [88], a
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Chemical Engineering Journal 343 (2018) 303–316
CFD model is developed for two different types of helical anodes of a
tubular MFC reactor. The fluid dynamics model helped in studying the
influence of the flow channel geometry on the flow regime. Michie et al.
[89] also studied three different helical anode geometries using com-
putational fluid dynamics methodology and showed that fluid flow
profiles have a major influence on the COS consumption and current
generation. Kim et al. [90] studied the influence of fluid flow on the
MFC performance using CFD models to simulate 12 MFC configurations
obtained by varying the shape type (triangular or rectangular), length,
angle and number of internal structures. Vilà-Rovira et al. [91] also
developed a CFD model to study the hydrodynamics in BES anode
comparing different electrode materials such as graphite rod, granular
graphite, and stainless steel mesh or graphite plate. The results showed
that anodes made of granular graphite or stainless steel mesh provided
better water flow distribution and also favored higher attachment of
biomass which would help in improving the BES performance. Zhao
et al. [92] coupled the CFD with multi-order Butler-Volmer reactions to
develop an integrated model for the anode of a tubular microbial fluid
cell. While the multi-order Butler-Volmer reaction model described the
substrate consumption and energy recovery, the CFD model analyzed
the fluid flow behaviour and species transport. It is shown that the
multi-order kinetic models provided a simpler methodology to study
MFC performance as compared to the Monod-limitation equation used
in many of the previous studies. The current generated using the model
is compared with experimental results and showed good agreement. In
a later study Zhao et al. [93] also used this coupled model to compare
the performance of tubular reactor using three different anode geo-
metries, two with granular activated carbon (GAC) as a reactive or as a
non-reactive porous medium and one with no GAC. The results from
this model showed that presence of GAC led to better flow distribution
that helped in increasing current generation by at least 17% . Sobieszuk
et al. [94] developed a CFD model for the anode chamber of a dual-
chamber MFC working in continuous mode. The model is used to de-
termine the exit age distribution or the residence time distribution
(RTD) of the fluid flow, that are used to obtain the hold-back value and
the mixing quality in the reactor and subsequently the optimal hy-
draulic retention time. subsequently the optimal hydraulic retention
S. Gadkari et al.
time [95] used CFD modeling to study the fluid flow distributions of air-
cathode single chamber microbial fuel cells with two different geome-
tries, one in the shape of square and other shaped like a drop. The
results are used to determine the optimum shape based on the per-
centage of exposed area between the two geometries.
5. Perspectives and recommendations
The last decade has witnessed an exceptional growth in the number
of numerical studies of BES, particularly MFC. As we have seen, an
array of different options in regards to the time and spatial dependence,
biofilm and electrodes can be used while developing the mathematical
models for BES. Fig. 7 shows a schematic of these various options and
the corresponding sub-options that need to be considered in BES
models.
These mathematical studies, together with a large number of ex-
perimental investigations have to a large extent proved the feasibility of
MFC towards commercialization and have led to the emergence of
several new start-ups focusing on bringing MFC to the market. However
other BESs such as microbial electrolysis cell, microbial electrosynthesis
and microbial desalination cell are still in the early development stages
and need to overcome significant challenges in terms of overall effi-
ciency and scalability before they can be ready for commercialization.
Researcher working on theoretical investigation of BES can choose
any of the above mathematical models or develop their own mathe-
matical models based on their final goal. If one is only looking for a
quick performance test of a BES (to get an approximate estimate of the
power output of an MFC or hydrogen production rate in an MEC),
spatial variation of biomass and substrates in the electrode chambers
may be neglected and simple models based on ODEs such as Pinto et al.
[31,35,34,33], etc., can be used to obtain the required information. On
the other hand if someone wants to closely study the biomass growth/
decay, decomposition of complex substrate in pure/mixed bacterial
culture, competition between bacterial communities, or other im-
portant phenomena in chemical/bio electrodes that influence the
system performance, it would be useful to consider the detailed biofilm
and substrate characteristics including the respective mass, charge and
heat balances. However one can start with a simple 1D model and then
successively more complex multi-dimensional analysis can be per-
formed as described in Picioreanu et al. [29,30,32,36,37,39], etc. It is
also important to specify the electron transfer from or to the bacterial
population. For bacteria that are known to act as a conductive matrix
and transfer electrons via direct conduction, the Nernst-Monod model
proposed by Marcus et al. [28] is a useful tool to describe the relation
between substrate consumption rate and the voltage over-potential.
Similarly mediated electron transfer can be modeled via different
mediators (intracellular, redox, etc.) depending on the bacterial culture
as has been described in previous studies such as Picioreanu et al.
[29,31], etc.
For researchers working on upgrading the existing models or de-
velopment of new mathematical modeling approaches for BES, it is
important to understand and address the shortcomings in the existing
approaches. The 1D and 2D models based on the conductive biofilm
approach [28,36], very closely capture the biomass growth/decay rates
and use the Nernst-Monod equation to describe the bio-electrochemical
kinetics. However these models have neglected the electrolyte phase
potential and the cathode kinetics in their calculations. These factors
influence cell voltage and current profiles and ultimately the system
performance. Also the conduction based models do not include ion
transport and changes in pH in the electrode chambers, which is one of
the major limiting factors in the two chamber BES configuration. Ad-
ditionally, as the biofilm is being considered a porous solid conductor,
the treatment of transport in such porous media should include diffu-
sion theory applied at the pore scale, which is missing in the current
approach.
In regards to the ODE based mathematical models (space
314
Chemical Engineering Journal 343 (2018) 303–316
independent models or 1D steady state models) one of the major issues
is the gross oversimplification or non-consideration of the biofilm
[31,33,34]. In order to understand the working of BES and depending
on the type of BES, either improving its power generation capacity or
COD removal efficiency or production formation rates, it is crucial to
account for the electron exchange mechanisms between biofilms and
electrodes. Different bacteria types exhibit different extracellular elec-
tron transfer mechanisms and determine the polarisation potential,
making it one of the major current-limiting factor in any BES setup.
Additionally, biofilm growth/decay rates also significantly influence
the system performance and thus need to be accurately described in the
mathematical models to predict realistic performance.
The multidimensional mathematical models such as those proposed
by Picioreanu et al. [29,30,32] provide a comprehensive description of
the mass transfer, electrochemistry and biofilm kinetics, however the
major drawback of such models are the long solution times and the
required computational resources. The intricacies of the model also add
additional resource time and complexity to the already onerous para-
meter estimation algorithms, vastly limiting their usability. Improve-
ments in multiprocessing capabilities and programming may help to
reduce the computational expense of these complex models and make
them more useful for system optimization but their current use is still
very limited. It is best recommended to simplify the 3D model than
solving it in its full entirety. These multidimensional models are also
focussed on the anode chamber and do not include the cathode kinetics
or the electrolyte potential. Adding the additional physics can help to
make these models more robust and reliable.
Also, most of the current BES mathematical models consider simple
‘representative’ wastewater as substrate. To predict the effective per-
formance of real systems it is important to develop models with more
complex biomass and substrate populations as would be potentially
used in large scale practical applications. Also existing models of MEC
typically consider a non-limiting cathode and predict the hydrogen
production rate without including the dynamics of the cathode
chamber. It is important to develop more detailed cathode models ac-
counting for the different voltage losses that occur in both anode and
cathode chambers for better predictions of MEC performance. Similarly
for MES, where the existing mathematical models have only considered
the cathode chamber, it is essential to account for the concentration
gradients and the voltage losses of the complete cell (including both
electrodes) to obtain more credible predictions.
Securing the relevant experimental parameters that are used in the
mathematical models and the final experimental results for model va-
lidation, is quite challenging for all types of BES. However this in-
formation is crucial in developing a legitimate model that can be used
to accurately describe the BES performance. It would be pragmatic to
conduct complementary experimental studies together with mathema-
tical models development, to obtain the relevant parameters and results
for model validation. Use of novel modeling approaches such as arti-
ficial intelligence methods and cellular networks also show great po-
tential in evaluating the influence of process parameters on BES systems
and need to be explored further. Additionally, it is pivotal to link these
parameters with their life cycle environmental and techno-economic
performances for commercialization on a large scale.
The development of comprehensive mathematical models for the
BES is essential to obtain a deeper insight into the physico-chemical and
biological mechanisms governing the processes. The numerical models
could compliment experiments and help to further develop BES at a
reduced cost and time. Such model based design and optimization ap-
proaches which are common in chemical and bio-process engineering
will be very important in advancing bioelectrochemical systems to-
wards commercialization.
Acknowledgment
The authors would like to acknowledge the financial support by the
S. Gadkari et al. Chemical Engineering Journal 343 (2018) 303–316

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