Digital Chemical Engineering 6 (2023) 100075

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Digital Chemical Engineering

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

Best practices and methods

Digitalisation of chemical processes as graphs and applications of modular

decomposition to process design and analysis
Elias Martinez-Hernandez
Biomass Conversion Division, Mexican Institute of Petroleum, Mexico City 07730, Mexico

A R T I C L E I N F O A B S T R A C T

Keywords: The digital transformation of chemical processes requires methods that support the modelling and analysis tools
Digitalisation suitable to decompose complex systems into manageable components at all stages of process development,
Modularity starting with conceptual design and analysis. This paper presents examples on how the digitalisation of chemical
Process modules
processes as graphs can facilitate their study and analysis for developing alternative process designs. In a process
Process design
graph, inputs, outputs and unit operations are represented as nodes and streams are edges which can be weighted
Decarbonisation
using process variables such as flow rate. Once a process is represented as a graph, community detection algo­
rithms can be applied to identify process modules and obtain their modularity. The novel approach presented is
based on modular decompositions to identify highly related unit operations in a flowsheet which can be analysed
for insightful directions to improve a chemical process. The approach showed to be helpful in analysing a biofuel
production process by adopting a combined economic and greenhouse gas emissions analysis at a modular level
for hot spot analysis and identification of opportunities for decarbonisation. In an application to process inte­
gration, CO2 capture and utilisation networks are analysed in terms of its modularity and efficiency in processing
CO2. In both cases, the improved designs had higher modularity values suggesting a correlation between
modularity and technical performance which needs to be investigated further. Finally, prospective applications
of modularity and modular decomposition approaches to realise several digitalisation tasks are presented.

1. Introduction
Chemical engineers are facing a transformational revolution in their
formation and practice with the digitalisation era, which arguably
started with the use of process simulators and automatisation of process
control (Udugama et al., 2022). This has brought about renewed interest
in the virtualisation of processes and is gaining industrial interest with
the use of digital twins, machine learning, artificial intelligence, and
Internet of Things and other concepts and technologies commonly
identified as part of Industry 4.0 (Fantke et al., 2021). The need to
address climate change mitigation and decarbonising chemical pro­
duction has also strengthened the interest in data and digital technolo­
gies to track and reduce greenhouse gas (GHG) and other emissions. At
the core of digitalisation of chemical processes is model development
but with this new reality the modelling core of the profession may need
to take new forms. This will require a representation that is not only
closer to process phenomena (such as developments in computer fluid
dynamics) but also flexible to be suited for virtualisation platforms and
new modelling paradigms posed by emerging artificial intelligence and
machine learning methods (Hamid et al., 2022; Zhao et al., 2022). In
addition, it should support and facilitate the response to the demands for
energy and resource efficiency, decarbonisation and overall sustain­
ability efforts in the chemical industry (Martinez-Hernandez, 2017).
Thus, finding new ways to systematically represent processes in a digital
manner which allows integrating chemical engineering knowledge,
process performance evaluations and developing more sustainable de­
signs is necessary.
This paper proposes a graph theoretic approach for the digitalisation
of chemical processes. Although the representation of processes as
graphs is not new, graphs offer the possibility to analyse structural
features and apply concepts borrowed from social network research that
can directly support digitalisation aspects. For example, representing
molecules as molecular graphs can inspire novel ways for molecular
property modelling (Martinez-Hernandez et al., 2021), which then assist
in the virtual screening and design of more sustainable solvents, lubri­
cants, or fuels. At the process level, it can support modelling of complex
processes for their virtualisation into a digital twin by finding key
structural features that support the understanding of structure-function

E-mail address: emartinez@imp.mx.

https://doi.org/10.1016/j.dche.2022.100075
Received 30 September 2022; Received in revised form 9 December 2022; Accepted 9 December 2022
Available online 11 December 2022
2772-5081/© 2022 The Author. Published by Elsevier Ltd on behalf of Institution of Chemical Engineers (IChemE). This is an open access article under the CC
BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
E. Martinez-Hernandez
relationships among process units and serve as a structure for model and
database development. This in turn can be used for faster and more
insightful evaluation of processes alternatives and can facilitate the
application of process integration and intensification principles, leading
to more sustainable designs. The paper starts with an overview of the use
of graphs and graph theory approaches and metrics in process systems
engineering, this highlights the recent importance of modularity. Then a
brief introduction to the modularity concept and its adaptation to
chemical processes is presented. Based on this, a general modular
decomposition approach is proposed as the novel contribution of this
work. Then, the potential applications are shown in the form of two
proof-of-concept case studies, the first one on economic and GHG
emissions analysis of a biodiesel process, and the second one on process
integration for CO2 capture and utilisation processes in algae-based
biorefineries. Finally, perspectives on how the proposed approach can
support digitalisation of chemical processes are discussed.
2. Graphs in process systems engineering
Graphs are ubiquitous within chemical process engineering, from
molecular structures to reaction networks, heat exchanger networks and
entire process flowsheets, P&IDs, and PFDs. These can be represented as
graphs made up of connected nodes (atoms, compounds, process
equipment) through edges (bonds, streams). For example, Fig. 1 shows
the representation of a molecule and process flowsheet as a graph. In
molecules atoms are the nodes, bonds are the edges. The nodes can serve
as a storage of information about the type of atom and other atomic
properties, the edges can store information about the bond type, bond
strength, bond length and so on. In process systems, the inputs (i.e. raw
materials imported into the process), outputs (i.e. products, emissions
and wastes that go outside process boundaries) and process units are the
nodes, while the streams are the edges. Here the nodes can serve as
storage of information about the process conditions and the edges can
store information about the flow rates, the stream properties and so on.
Graph or network representations open the possibility to apply al­
gorithms and methods from graph and network theory and exploit the
features of a process structure for their study into mathematical models.
It is in this way that graphs have great potential for the digitalisation of
chemical processes and facilitate in a systematic way their design,
analysis, control, and optimisation. As such, it is not surprising that
graphs and graph theory were up taken by chemical engineering
research decades ago, including its application to process design analysis
and optimisation. (Mah, 1983) was one of the first researchers pre­
senting examples for the application of graph theory and methods to a
range of process design and analysis problems demonstrating the use­
fulness for visualisation, computational sequencing, tearing and parti­
tioning in flowsheet simulation, and interpretation of results.
(Gundersen and Hertzberg, 1983) also applied graph concepts and
Fig. 1. Molecular structure and process flowsheet represented as graphs for
digitalisation and analysis.
2
Digital Chemical Engineering 6 (2023) 100075
theory for partitioning and tearing of process networks. Graph theory
concepts such as reachability matrix for partitioning were proposed
even before by Himmelblau (1966). The formalism and foundations for a
systematic framework using a graph theoretic approach to process
synthesis and optimisation was then pioneered by Friedler et al. (1992,
1979) through the introduction of the process graph (P-graph) in the
early 90’s. Since then, the framework has found application in a wide
range of process systems engineering problems including process
network synthesis, reliability engineering, and systems resilience
(Friedler et al., 2022). Graph theoretical approaches have also been
demonstrated for modelling, simulation and control of complex systems
and decomposition based on weighted graphs (Jalving et al., 2019;
Zhang et al., 2019; Hu et al., 2022). One of the latest developments is a
methodology for automated process flowsheet synthesis using machine
learning methos such as convolutional neural networks (Stops et al.,
2022). All these approaches exploit the digitalisation of processes as
graphs to find structural functionalities that facilitate the mathematical
formulations, the search for feasible and optimal solutions or distribu­
tion of parameters. This is because graphs are suitable for representing
feasible structures of a process that are unique thanks to the inherent
constraints on the mass and energy balances and operating conditions.
This give rise to structure-property relationships in process graphs
which can be exploited for analysis and gaining insights into how to
improve process designs. This paper exploits graphs representations for
the application of automated process network decomposition which can
facilitate the study of process systems into modules to reduce complexity
for modelling and analysis. It is proposed that revealing such modular
structure can provide insights into how to improve initial process de­
signs towards lower carbon emissions and higher processing efficiency.
In doing so, the modularity concept and community detection algo­
rithms borrowed from network theory are applied as follows.
3. Introducing modularity into the study of chemical processes
One of the first steps to study and understand the relationships
within a graph is to analyse its structural organisation. This means
finding the subgraphs or communities formed by its nodes. In process
systems engineering terms this may be translated as process network
decomposition which is often used to solve complex optimisation
problems. The identification of community structures has been widely
applied in the field of social networks. Fig. 2 shows the analogy between
communities in a social network, atom modules (molecular fragments)
in molecules and process modules in chemical processes.
The methods for detection of community structure in networks were
initially developed by physicists (Newman, 2004; Newman and Girvan,
2004), about a decade after P-graphs were initially used by chemical
engineering researchers. The terms graph and network are used equiv­
alently herein for practical purposes, graph is more common in mathe­
matics while network is more used in other areas. Arguably, the
development of community detection algorithms is what propitiated a
renascence of the interest in graph theoretic approaches thanks to the
introduction of the modularity concept (Newman and Girvan, 2004).
Mathematically, modularity is defined as the fraction of actual con­
nections within strongly connected communities or “modules” in rela­
tion to the possible connections happening by chance, preserving the
same number of connections (known as “degree”) for each of the nodes.
Modularity is usually normalised to values from 0 to 1. A zero value
means that the network is indivisible. Values close to one mean the
existence of communities or modules are less likely due to randomness
but due to meaningful and strong relationships. Thus, community
detection implies testing different decompositions of the same network
into several modules until modularity is maximum. The original
modularity equation is expressed as (Newman, 2004; Newman and
Girvan, 2004)
E. Martinez-Hernandez
Fig. 2. Analogy between social networks, modules, and chemical process representations as graphs.
[ ]
1 ∑ ki kj ( ) detection can be a key to identify potential cases (Valdez et al., 2020).
Q= Aij − δ mi , mj
2B i,j 2B
where Q is the modularity, ki and kj is the weighted connections between
node i and j, respectively; δ is a binary delta which value is 1 when both
connection nodes i and j belong to the same module (mi = mj ) and 0 if
they belong to different modules. Aij is an element of the adjacency
matrix represented by the weight of the connection between nodes i and
j. B is the total number of connections and for weighted graphs is equal
∑
Aij
to 2 . From Eq. (1) we can observe that the higher the weighting
(higher Aij ) the stronger the connection will be in respect to random
kk
possible connections ( 2B i j
).
For a whole graph, the higher the modularity the stronger the con­
nections are within the modules into which a graph is partitioned, thus
the more meaningful the partitions are. In social network terms this
would mean a community is found due to friendships, membership to
religious groups or affinity to music styles. In terms of molecules, this
could mean that the atoms in each module form a specific functionality
or chemical environment that can affect the overall molecular proper­
ties. In terms of processes, this could mean that the process units forming
a module have a common process task such as reaction, pre-treatment or
separation, or that they are strongly related due to the concentration of
material, or extent of mass and energy exchange, to mention some ex­
amples. The weighting of the connections is a key parameter deter­
mining the structure and should be selected according to the type of
graph and problem under study. For example, weightings can be the
type of bond, the bond distance, or the bond energy in the case of
molecules. For process graphs, weightings can be the mass or energy
flow rates, the stream economic value or environmental impact or other
stream variable relevant to the type of analysis to be carried out. Thus,
the meaning of the strength of modules connections and modularity will
depend on the problem under study.
Several algorithms have been developed recently for maximizing the
modularity and finding optimal network partitions. The Louvain method
is widely applied due to computation efficient (Blondel et al., 2008) and
has been modified by the Leiden algorithm to overcome resolution issues
and the identification of disconnected communities (Traag et al., 2019).
In the Leiden method, the modularity (with resolution parameter set
equal to one) can be calculated as
[ ]
Q=
1∑
bm −
Km 2
(2)
B m 4B
Where bm is the number of weighted connections within a module m, Km
is the sum of degrees of the nodes forming module m.
Modularity is a structural property of a network that has been suc­
cessfully applied to model biological, metabolic and protein networks
(Dehmer et al., 2010; Grant et al., 2018; Khan and Ghosh, 2015). The
concept of modularity can also be used to study the spread of contagious
diseases such as in the Covid-19 epidemics in which community
Digital Chemical Engineering 6 (2023) 100075
(1)
Clearly, modularity has attracted wide attention and chemical engi­
neering is not the exception. The modularity concept has received echo
in the process systems engineering community due to the inevitable
connection to modular manufacturing and modular designs (Baldea
et al., 2017; Gazzaneo et al., 2022; Kockmann, 2016). For example,
(Shao and Zavala, 2020) have proposed a convex mixed-integer
quadratic programming approach to optimise modularity in the
context of modular manufacturing. The new developments go beyond
this obvious connection. Other authors have pioneered the use of com­
munity detection in process control (Tang et al., 2018), and later applied
the modularity concept to distributed process control in intensified
process systems (Daoutidis et al., 2019). Although such examples are at
a relatively advanced level of applications, new applications at the basic
understanding and analysis of molecules and chemical processes are also
necessary to accelerate the realisation and convergence of digitalisation,
intensification and modularisation of chemical processes and accelerate
their industrial adoption and deployment. In this sense, this work pre­
sents applications of modularity at the fundamental levels of analysis of
process designs for improving sustainability.
In general terms, the modular decomposition problem for a chemical
process can be formulated as: Given a set of process units, input and
outputs called the “nodes” connected by streams called the “edges”, find
the optimal decomposition into M number of modules based on the
strength of the connections given by their “weightings” that maximises
modularity Q. The mathematical formalisms have been provided by
previous authors on community detection algorithms and modularity
measures (Shao and Zavala, 2020; Traag et al., 2019). The community
detection algorithm iterates over different process decompositions, i.e.
different ways to group the nodes into modules, and calculates modu­
larity at each iteration and stops when a maximum value is reached.
4. A modular process decomposition approach for processes
design and analysis
Fig. 3 illustrates the methodological steps necessary to analyse a
process using a modular decomposition approach and comprises the
following major activities
• Process simulation. The starting point in the proposed methodol­
ogy is an initial process design which is simulated using standard
process simulators such as Aspen PlusTM or SuperPro DesignerTM.
The simulation task may be skipped for an initial design if a flow­
sheet and mass and energy balance is already available. The
connection table is then extracted by collecting the information
about the streams (the edges) with their source and destination and
weights. For example, for the simple flowsheet on Fig. 3, the first
stream on the connection table would be the Feed, which is a
connexion between the input node (node 0) and the mixer (node 1)
as the destination node. The weighting of this connection is recorded
as its flow rate (e.g. 10 kmol/h).
3
E. Martinez-Hernandez
Fig. 3. Methodology for process analysis using the modular decomposition approach.
• Digitalisation as graph. The connection table extracted from mass
and energy balances in step 1 are inputs for the digitalisation of the
flowsheet as a weighted graph. For this representation, each material
input, product output and process unit are represented as a node, and
connections are represented as edges. Each node is assigned an
index. This step can be carried out using open-source, specialised
network analysis software such as Gephi®. A specific Python script
was developed as part of this work based on the igraph package and
is available through a Github repository (Martinez-Hernandez,
2022). The Python function takes in the connection table as input
and automatically converts it into a graph object.
• Community or module detection. Once the process is converted
into a graph it is ready for the application of community detection,
the Leiden algorithm is chosen in this example although the Louvain
algorithm gives similar results for simpler graphs most of the times.
The python script applies the Leiden community detection algorithm
available in the igraph package which is based on the Eq. (2). The
algorithm tests different possible decompositions and calculates their
corresponding modularity values (Eq. (2)), and iterates until the
modularity value is maximised. More details on the algorithm are
provided in Traag et al. (2019). The result is the optimal modularity
value and the module membership index for the nodes as illustrated
in Fig. 3. With this, the script plots the decomposition of the process
graph into modules with nodes highlighted with different colours
according to the module they belong to.
• Modules and process analysis. Looking at Eq. (2), it can be
observed that the total modularity of a given partition is the sum of
the modularity of the modules, this is called here “partial modu­
larity”. These values are usually not provided by the software, but it
can be calculated from Eq. (2) as exemplified in the case study of
Section 4.2.1. These partial values are important since it may lead to
insights into why a given combination of units form certain module
and the strength of the connections, and we can relate this to the
corresponding process performances. Performance can be calculated
in terms of costs or impacts and then allocation to outlet streams can
be carried out at module level. Modules themselves are virtual ob­
jects that concentrate a given amount of costs or impacts and can
thus be used for hot spot analysis. Then, opportunities for process
design improvement can be proposed, and then start the loop again
with simulations of process design alternatives until a final design is
reached.
The methodology steps and calculations are exemplified through the
following case studies.
4.1. Application to economic and GHG emissions analysis of processes
Chemical industry decarbonisation will require an in-depth analysis
4
Digital Chemical Engineering 6 (2023) 100075
of direct GHG emissions (also known as Scope 1 emissions) to identify
hot spots and scope for mitigation measures. Furthermore, the chemical
industry implies complex multiproduct value chains that will require
systematic structural and performance evaluations for clear allocation of
impacts in order develop strategies to address scope 2 and 3 emissions
(indirect emissions). Standard life cycle assessment (LCA) practices is to
perform allocation at the whole system level or the decomposition of a
complex system into subsystems but this often requires allocation at
subsystem levels. A rather bottom-up approach is to analyse a system at
the stream and process unit level using the economic value and envi­
ronmental impact analysis methodology (Martinez-Hernandez et al.,
2013). This is an approach suitable to the decarbonisation challenges,
but it requires more detailed information and complex modelling as it
performs calculations unit by unit and performs stream by stream allo­
cation. An intermediate point for evaluation of process performance
would be to identify “process modules” which can be defined as a group
of strongly related process units. The modules will have lower levels of
interaction with other modules, so the calculations are more manage­
able. This advantage is then used as basis for applying a modular
decomposition approach for the analysis and evolution of process
designs.
The application of the methodology is shown for a heterogeneously
catalysed biodiesel production process shown in Fig. 4a previously re­
ported (Martinez-Hernandez et al., 2014). The connection table con­
taining the source and target nodes, mass flow rates used as weighting
for the connections are reported in Table 1, these data was extracted
from the same reference which provides more details on the simulation
of the process. The economic and environmental performance was
analysed using the economic value and environmental impact analysis
methodology (Martinez-Hernandez et al., 2013) which is updated in this
work for a modular level analysis (Section 4.2.2). This methodology uses
economic allocation.
4.1.1. Digitalised process graph, module detection and modules analysis
To convert the flowsheet in Fig. 4a into a graph, the Python script
provided (or Gephi open source software) is used with the data in the
connection Table 1. Then, the Leiden community detection algorithm is
applied which automatically decomposes the process graph into mod­
ules by maximising modularity (Eq. (2)). The resulting graph and
modules identified is depicted in Fig. 4b. Three modules were detected
which means the process network has been decomposed into three
process sections. Noteworthy, the decomposition makes sense in dis­
tinguishing the functionality that each of the modules or sections
perform: (1) Seed processing into oil, (2) Oil conversion, (3) final
product separation. Due to the simplicity of the example this decom­
position or division could easily be reached by chemical engineering
experience and practice. Module 1 is a process tree, module 2 is another
process tree with recycling included, and module 3 is another process
E. Martinez-Hernandez Digital Chemical Engineering 6 (2023) 100075

Fig. 4. (a) Process flowsheet for a biodiesel production process and (b) its graph representation and decomposition into process modules after identification by
community detection.

obtained from the mass balance table provided by the process simulator.
Table 1
For the biodiesel process network of Fig. 4, the adjacency matrix and the
Connection table for the biodiesel process example extracted from data in
weighted connection degrees (ki and kj) of the nodes (which is the sum of
Martinez-Hernandez et al., 2014.
their corresponding row or column in Aij ) is shown in Table 2.
Source Target Weight = Flow rate in Node Process unit, inlet or
There are three modules identified for the process network in Fig. 3b.
kt/year Id outlet
The node membership vectors for each module are
0 1 271.2 0 SEEDS
1 2 91.4 1 DHK1 Module 0 : {SEEDS, DHK1, HUSK, OEX1, CAKE}
1 3 179.8 2 HUSK
3 11 75.1 3 OEX1 Module 1 : {TRE1, MRE1, MEOHMAKEUP, MIX1}
3 4 104.7 4 TRE1
4 5 143.5 5 MRE1
Module 2 : {DEC1, BDD1, GLYCEROL, BIODIESEL, OILYWASTE}
5 6 116.2 6 DEC1
6 7 105.3 7 BDD1
The sum of weighted connections within each module (bm ) are
7 9 100 8 GLYCEROL
7 10 5.3 9 BIODIESEL
calculated considering only the connections between nodes that belong
6 8 10.7 10 OILYWASTE to the same module. This means we add the values Aij for the connecting
5 13 27.2 11 CAKE nodes i and j if the module membership of node i is equal to that of node j
13 4 38.7 12 MEOHMAKEUP
12 13 11.5 13 MIX1 Module 0 : b0 = 271.2 + 91.4 + 179.8 + 75.1 = 617.5 (3)

Module 1 : b1 = 143.5 + 27.2 + 38.7 + 11.5 = 220.9 (4)

tree. Therefore, only three allocations of costs and environmental im­
pacts are necessary, rather than five allocations in the original unit-by- Module 2 : b2 = 105.3 + 100 + 5.3 + 10.7 = 221.3 (5)
unit EVEI method. Furthermore, allocation to a recycled stream is
avoided, thus avoiding an iterative process. The sum of weighted node degrees (Km ) is calculated for each module
The contribution of each module to the modularity value can be adding the degrees of each of the nodes that belong to a given module
calculated and analysed. A module’s modularity can be calculated from Module 0 : K0 = 271.2 + 542.4 + 91.4 + 359.6 + 75.1 = 1339.7 (5)
the modularity equation as follows. First, the adjacency matrix can be

5
E. Martinez-Hernandez Digital Chemical Engineering 6 (2023) 100075

Module 1 : K1 = 286.9 + 286.9 + 11.5 + 77.4 = 662.7 (6)

ki = kj

271.2
542.4

359.6
286.9
286.9
232.2
210.6

77.4
10.7

75.1
11.5
91.4

100
5.3
Module 2 : K2 = 232.2 + 210.6 + 10.7 + 100 + 5.3 = 558.8 (7)
The value of B is calculated as
13 MIX1 ∑

11.5
38.7
27.2
Aij 2561.2
(8)

0
0
0
0
0
0

0
= 1280.6
0
0
0
0
=
2 2
Then, the partial modularity of each module can be calculated as
12 MEOHMAKEUP

[ ]
1 Km 2
qm = bm − ∀m (9)
B 4B

11.5
The results are [0.2085, 0.1055, 0.1250] for communities 0, 1 and 2,

0
0
0
0
0
0
0
0
0
0
0
0
0

respectively with the sum yielding the total modularity value of the
process graph 0.439. When these qm values are sorted in descending
11 CAKE

order module 0:{SEEDS,DHK1,HUSK,OEX1,CAKE} > module 2:{DEC1,

75.1

BDD1,GLYCEROL,BIODIESEL,OILYWASTE} > module 1:{TRE1,MRE1,

0
0
0
0
0
0
0
0
0

0
0
0
0

MEOHMAKEUP,MIX1}. Several insights from analysis of the modules

resulting from a process network decomposition through community
10 OILY WASTE

detection can be derived related to the concentration of a given function

or property. For example, given that the weighting parameter is mass
flow rate, partial modularity indicates which unit operations concen­
5.3

trate the material exchange (measured as the sum of the flow rates
0
0
0
0
0
0
0
0
0
0
0
0
0

within the same module). In this case module m0 is the one with the
9 BIODIESEL

higher exchange, while the module m1 is the one with lower exchange.

4.1.2. Economic and environmental analysis of process modules

100

Herein the modular decomposition is employed for process analysis

0
0
0
0
0
0
0
0

0
0
0
0
0

to identify hot spots and systematic allocation of GHG emissions. For this
8 GLYCEROL

purpose, the Economic Value and Environmental Impact (EVEI) meth­

odology which makes unit and stream level analysis (Marti­
nez-Hernandez et al., 2013,2012) is updated for a module level analysis.
10.7

0
0
0
0
0
0
0
0
0
0
0
0

In this case, each module m has a vector Om of annual (capital and

operating) economic costs Om , and annual environmental impacts IOm .
7 BDD1

105.3

The results facilitate the hot spot analysis to identify high costs and high
100
5.3

impact modules for improvement and devising alternative process

0
0
0
0
0
0
0
0
0
0
0
Adjacency matrix of the nodes in the biodiesel process graph and sum of degree values of the nodes.

designs.
6 DEC1

116.2

105.3

[ ]
10.7

Om
Om = (10)
0
0
0
0

0
0
0
0
0
0
0

IOm

The forward accumulation of costs and impacts yield the cost of

5 MRE1

143.5

116.2

production (COP) and environmental impact (in this case measured as

27.2
0
0
0
0
0

0
0
0
0
0
0

GHG emissions in CO2-equivalents) of production (ICP), respectively for

each of the module outputs. These costs and impacts are then allocated
4 TRE1

104.7

143.5

to module output streams p using economic allocation. The vector of

38.7

costs Cp containing the COP and ICP can be calculated for an output
0
0
0
0
0
0
0
0
0

stream p from a vector containing the costs and impacts of the feed
3 OEX1

streams (Cf ) and the total costs and impacts of a process module (Om )
179.8

104.7

75.1
0
0
0
0
0
0
0
0

0
0

[∑ ] /
g
CP = C f Ff + O m α p Fp (11)
f =o
2 HUSK

91.4

Ff and Fp are the mass flow rates of feedstock and output stream,
0
0
0
0
0
0
0
0
0
0

0
0
0

respectively. αp is the allocation factor of each of the output streams. In a

unit-by-unit analysis there are more allocation factors to calculate, while
1 DHK

271.2

179.8
91.4

at the module-by-module analysis the number of allocation factors is

0
0
0
0
0
0
0
0
0
0

reduced thus reducing calculation complexity and contributing to a

fairer share of the costs and impacts than when allocation is carried out
0 SEEDS

at the whole process level. The allocation factor αp for costs and impacts
271.2

to outputs at module level is given by

0
0
0
0
0
0
0
0
0
0
0

0
0

/
12 MEOHMAKEUP

∑q
αp = VOPp Fp (12)
10 OILY WASTE

VOPp Fp
8 GLYCEROL
9 BIODIESEL

p =0
11 CAKE

13 MIX1
0 SEEDS

5 MRE1
2 HUSK

7 BDD1

where VOP is the value on processing. The backward propagation of the

3 OEX1

6 DEC1
4 TRE1
Table 2

1 DHK

economic value (e.g. market price) of the products minus the costs and

6
E. Martinez-Hernandez
impacts of the modules provide the VOP of the input streams f of a given
process module. This VOP is then used for economic allocation to the
various outputs from each module. The calculation of COP and VOP are
illustrated in Fig. 5 for modules 0 and 2 of the biodiesel process. Note
that for a feedstock COP is its purchase cost and for a final product the
VOP is its selling price. The outputs that are not products for sale or
intermediate streams are considered as emissions or wastes and their
corresponding impacts are added to the total impacts of their corre­
sponding module. Following a LCA approach, the ICP of a feedstock to
the process is its life cycle environmental burden up to the plant gate,
which can be obtained from reported studies or databases.
The difference between VOP and COP of a stream indicate its eco­
nomic margin or potential (Δe). The sum of the economic margin of the
products gives the overall economic margin of the process. Note that the
accumulated costs and impacts allocated to each output will mainly
come from the modules that participate in its production. This also
contributes to a fair and transparent distribution of costs and impacts
among the products in multiproduct chemical plants and is another
advantage of the module-by-module analysis. The difference between
the ICP of each product and the impact from a previous operation point,
base case design or a reference product then provides the mitigation
potential (Δi) for each product. The sum of the mitigation potentials
gives the overall decarbonisation potential of the chemical process being
analysed.
The results for the biodiesel process are presented in Fig. 6 in the
form of a Sankey diagram where the weight of the arrows show the
emissions allocated and carried by the streams. When the life cycle of the
main feedstock (seeds) is considered, then the main hot spot is module
m0. This is mainly due to emissions embedded and carried by the seeds;
thus, improvements would imply activities upstream such as cultivation
and fertilisation management (i.e. Scope 3 upstream emissions). Thus,
the process plant strategy to address this scope 3 emissions would be to
ask for purchase seeds from supplier with lower carbon cultivation
practices. The other main source of emissions in module 0 is the steam
and electricity for oil extraction and dehusking. Within the gate-to-gate
boundary, the main hot spot is module m1 which corresponds to the
transesterification and methanol recovery section. This is mainly to the
energy utilities (mainly in the form of steam) and methanol make up
needed. Thus, opportunities for mitigation of Scope 2 emissions can be
devised. As mentioned before, the intensification of the reactor and
methanol recovery in a reactive distillation is an alternative for module
m1 and has been studied by other authors (Boon-anuwat et al., 2015;
Poddar et al., 2017). Another possibility is the integration of the husk
Fig. 5. Module-by-module calculation of economic and environmental impact analysis.
7
Digital Chemical Engineering 6 (2023) 100075
and unconverted oil waste for energy supply on site. This alternative is
explored further according to the improvements proposed in (Marti­
nez-Hernandez et al., 2014). Fig. 7 shows the final network design based
on the optimised process graph. There are now five modules identified,
one corresponding to new steam generation unit added, and the husk
splitting unit. This separation of the husk splitting unit from the module
m0 allows analysing the effect of the amount of husk diverted to energy
generation. Module m1 and m2 remain the same as in the initial design.
With this new modular organisation, the modularity is increased to 0.52,
and this coincides with an improvement of overall economic margin
from 7.02 to 7.86 MMUSD/year and a decarbonisation potential of 30%,
compared to the initial design. This decarbonisation mainly comes from
fuel substitution of natural gas by the husk and process residue.
4.2. Application to process integration in CO2 capture and utilisation
(CCU) networks
Herein the integration of in-process CO2 utilisation network is ana­
lysed in terms of modularity taken as reference an algae-based bio­
refinery (Sadhukhan et al., 2015). The graph representation of the
process is shown in Fig. 8. In this process a CO2 utilisation network is
proposed in which algae grows from imported flue gas, the algae
biomass is then processed into bioethanol, biodiesel, succinic acid and
anaerobic digestion with combined heat and power production. Bio­
ethanol and combustion of biogas are sources of CO2 while supercritical
lipids extraction, succinic acid and algae cultivation are sinks of CO2.
The aim of the network is to make an efficient use of CO2 within the
biorefinery process. From the community detection, it is found that the
non-integrated process has a relatively low modularity of 0.091. There
are only three modules identified, one that can be related to the algae
cultivation, one related to the processing of all algae biomass compo­
nents, and one corresponding to the combined heat and power genera­
tion. This means that there is great scope for integration of this process.
Next, one can start intuitively matching CO2 sources and sinks and
generate alternative integrated design alternatives. One possible alter­
native is shown in Fig. 9, where CO2 from combustion of biogas is sent to
algae cultivation, CO2 from fermentation is sent to succinic acid pro­
duction. This results into an increase in process modularity to 0.194. But
still, this may not be the optimal use of CO2 in the biorefinery.
Fig. 10 shows the final network design based on the optimised pro­
cess graph using mass pinch analysis and linear programming for
creating an optimal CO2 utilisation, which includes a CO2 capture unit
(Sadhukhan et al., 2015). This integrated design increases in-process
E. Martinez-Hernandez Digital Chemical Engineering 6 (2023) 100075

Fig. 6. Module and stream economic and GHG emissions results for the biodiesel process.

Fig. 7. The process graph of the biodiesel process after integration of steam generation from oily waste and husk combustion and corresponding flowsheet.

CO2 utilisation by 52%, thus reducing the need for fresh CO2 to the
process. In this new CO2 utilisation network, the modularity is increased
further to 0.225. This provide some basis on the potential for the use of
modularity as a guidance for process integration when an evolutionary
approach is used. In this case, the new designs should seek an increase in
modularity values so that resource use efficiency is improved. Even in a
mathematical optimisation approach, modularity can serve as a proxy to
find optimal solutions, but this deserves further investigation.
5. Perspectives on process modularity approaches
Design, integration and analysis is only one of the potential

8
E. Martinez-Hernandez Digital Chemical Engineering 6 (2023) 100075

Fig. 8. The process graph of an algae-based biorefinery with CO2 capture and utilisation.

Fig. 9. An empirically integrated process design alternative.

applications of studying processes as graphs and using the modular
decomposition approach, as exemplified in Section 4. It is envisioned
that several process modularity approaches will be developed to assist in
adapting various stages of process systems engineering to the digital­
isation era. As a summary of applications for modularity and modular
decomposition, the following can be listed which can potentially address
some of the needs identified in the literature:
• Systematic identification of well-defined process modules. So
far process decomposition into areas or sections has been empirically
practiced by chemical process engineering. However, systematic,
and standardised ways of grouping or classifying unit operations will
be required to support digitalisation. This addresses the need for
systematic decomposition into modules which serve as structure for
model development, process control and analysis and database
development, so that solutions can be found within module bound­
aries and reduced dependence with upstream or downstream oper­
ations (DECHEMA, 2016). For example, community structure
detection has also been used to decompose large processes into
smaller groups for distributed monitoring, control and optimisation
with application to chemical processes and beyond (Tang et al.,
2018; Yin et al., 2022; Yin and Liu, 2019). In this sense, the partial
modularity values provide an indication of the level of dependency
of modules from the rest of a process network, and the modules
comply with such need for well-defined boundaries. Furthermore,
this also clearly supports a module-based plant design framework
(Hohmann et al., 2017).
• Process intensification. Apart from the application of process
integration, the identification of highly related equipment can also
be an indicator of the potential for intensification through the

9
E. Martinez-Hernandez
Fig. 10. The graph modular structure of the algae-based biorefinery process integrated using pinch analysis and corresponding process flowsheet.
combination of unit operations. For example, in module 0 the
transesterification reaction and methanol separation can be intensi­
fied into a reactive distillation unit. The application of process
intensification using a modularity approach for inherently safer
process designs was already presented by (Castillo-Landero et al.,
2022). Furthermore, safety aspects will play a key role in module
design and identification of intra-modular and inter-modular safety
relationships will be critical (DECHEMA, 2016).
• Plant modularisation and decentralised/distributed produc­
tion. The given decomposition can guide which units can potentially
be arranged into a skid given their strong relationship. In the bio­
diesel case study, the reactors and methanol recovery can be
accommodated or arranged into one skid. In a decentralised or
10
Digital Chemical Engineering 6 (2023) 100075
distributed production paradigm, the various modules can then
guide value chain structure. For example, oil extraction (module 0 in
case study) would likely be distributed according to the spatial
availability of the seeds to produce vegetable oil which can be
transported to a more central regional point, while husk and cakes
can be either used on the cultivation fields or further processed. The
transesterification and methanol recovery (module 1) can be per­
formed at the regional hub, while the products can be separated
(module 2) in another location near their respective markets. In this
area, modularity-based optimisation frameworks for supply chains
considering module sizes have emerged (Shao and Zavala, 2020).
Another potential application is in a framework for techno-economic
analyses of intensified process modules (Gazzaneo et al., 2022).
E. Martinez-Hernandez
• Module based modelling and optimisation. Databases of key
module components common in a large number of processes can be
developed. Modules would be containers of highly related unit op­
erations and their interactions captured by module models. This will
also facilitate the development of novel modelling approaches such
as machine learning methods as well as hybrid modular modelling
which capture process relationships among unit operations within a
module. With such database containing predefined process condi­
tions and models, modules can be used as building blocks for auto­
mated process synthesis and design using optimisation approaches
(Demirel et al., 2020; Li et al., 2017; Tula et al., 2015).
6. Conclusions
This paper presented examples on how the digitalisation of chemical
processes as graphs can facilitate their study and analysis for developing
alternative process designs. In a process graph, inputs, outputs and unit
operations are represented as nodes and streams are edges which can be
weighted using process variables such as flow rate. Once a process is
represented as a graph, community detection algorithms can be applied
to identify process modules and obtain their modularity values and the
overall modularity. Thus, the novel approach presented is based on
modular decompositions to identify highly related unit operations in a
flowsheet which can be analysed for insightful directions to improve the
process for a given function or performance of interest. The approach
showed to be helpful in analysing a biofuel production process by
adopting a combined economic and environmental impact analysis at a
modular level for hot spot analysis and identification of opportunities
for GHG mitigation. In an application to process integration, CO2 uti­
lisation networks are analysed in terms of its modularity and efficiency
in processing CO2. In both cases, the improved designs had higher
modularity values. This suggests a correlation between modularity and
technical performance which needs to be investigated in further
research, as this will depend on the type of processes and process vari­
able used as weighting parameter for the streams. Finally, potential
opportunities for supporting process systems engineering tasks through
the application of the modular decomposition approach are suggested
including the use of modules as structures for model development,
process control and analysis and database development, scoping process
intensification opportunities, design of decentralised/distributed value
chains, and modular modelling and optimisation. The realisation of
these potential applications can greatly accelerate modularisation and
module-based plant designs in the digital era of chemical process sys­
tems engineering.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknowledgements
This work was supported by a Newton Fund Impact Scheme (NFIS)
grant, ID 540821111. The author would also like to acknowledge Project
Y.62001 (IMP) for financial support.
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Dr Elias Martinez Hernandez is a researcher at the Mexican
Institute of Petroleum (IMP) in the Biomass Conversion Divi­
sion. He obtained his first-class degree in Chemical Engineering
from UNAM (Mexico) in 2009 and his PhD in Process Inte­
gration from the University of Manchester (UK) in 2013. He
then worked as a Research Fellow at the University of Surrey
and the University of Oxford. Dr Elias then was a lecturer in the
Department of Chemical Engineering of the University of Bath
before joining IMP in 2017. Dr Elias Martinez is a recognised
scientist by the National Researcher System from Mexico’s
National Science and Technology Council. He is an Editorial
Board Member of IChemE’s journal Food and Bioproducts
Processing. He has authored Wiley’s Advanced Textbook:
‘Biorefineries and Chemical processes – Design, Integration and Sustainability Analysis’
and more than 40 peer-reviewed journal publications. Dr Elias has led research in Digital
Chemical Engineering applied to bioenergy and biorefinery process development, the
food-energy-water nexus and more recently in property prediction combining neural
networks and community detection in molecular graphs. He has developed the following
Digital Chemical Engineering tools: Biorefsys® – biorefinery systems analysis tool. Nex­
sym® a first-of-its-kind food-energy-water nexus simulator, has been featured and
reviewed in several articles in this field. IMP Bio2Energy® – a tool to evaluate the techno-
economics of biomass and bioenergy production considering the whole value chain and
employing thermodynamic modelling of steam and water properties. Current de­
velopments include a decision support platform for bioenergy implementation and policy
making in Mexico as part of a Newton Fund Impact Scheme project NFIS 540821111, and
neural network models for process simulation.