Computers and Chemical Engineering 50 (2013) 827

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Computers and Chemical Engineering

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

SustainProA tool for systematic process analysis, generation and evaluation of

sustainable design alternatives
Ana Carvalho a, , Henrique A. Matos b , Raqul Gani c
a
b
c

CEG-IST, Instituto Superior Tcnico, UTL, Av. Rovisco Pais, 1049-001 Lisboa, Portugal
CPQ/DEQ, Instituto Superior Tcnico, UTL, Av. Rovisco Pais, 1049-001 Lisboa, Portugal
CAPEC, Department of Chemical and Biochemical Engineering, Technical University of Denmark, DK-2800 Lyngby, Denmark

a r t i c l e

i n f o

Article history:
Received 2 July 2012
Received in revised form
12 November 2012
Accepted 19 November 2012
Available online 28 November 2012
Keywords:
Process retrotting
Life cycle assessment
Economic analysis
Software

a b s t r a c t
Chemical processes are continuously facing challenges from the demands of the global market related
to economics, environment and social issues. This paper presents the development of a software tool
(SustainPro) and its application to chemical processes operating in batch or continuous modes. The
software tool is based on the implementation of an extended systematic methodology for sustainable
process design (Carvalho, Matos, & Gani, 2008, 2009). Using process information/data such as the process owsheet, the associated mass/energy balance data and the cost data, SustainPro guides the user
through the necessary steps according to work-ow of the implemented methodology. At the end the
design alternatives, are evaluated using environmental impact assessment tools and safety indices. The
extended features of the methodology incorporate life cycle assessment analysis and economic analysis.
The application and the main features of SustainPro are illustrated through a case study of -galactosidase
production.
2012 Elsevier Ltd. All rights reserved.

1. Introduction
Climate change is currently a severe problem affecting the quality of life of the modern society. It demands innovative solutions
that will help to control the current (increased) negative impacts, so
as to avoid uncontrollable future consequences. Therefore, reduction of the environmental impacts caused by the production of
goods, without compromising the actual living standards needs
to be considered. This need to connect climate change issues and
sustainable development has been proposed, for example, in the
Third Assessment Report (TAR) of the Intergovernmental Panel on
Climate Change (IPCC), which has suggested that sustainable development may be the most effective way to frame the mitigation
question (Swart, Robinson, & Cohen, 2003). Retrot design is listed
as a key issue for sustainable development.
Retrot design represents design problems constrained by the
need to use a sub-set of existing equipment and/or operations
but nd process alternatives that are better than the existing
one. In this way retrot analysis/design can be complex because
of the additional constraints. Various methods have been developed in order to evaluate and reduce the environmental impact
of chemical processes. Cabezas, Bare, and Mallick (1999) developed a waste reduction algorithm (WAR) where the potential
environmental impact of a chemical process is judged in terms of
Corresponding author.
E-mail address: anacarvalho@ist.utl.pt (A. Carvalho).
0098-1354/$ see front matter 2012 Elsevier Ltd. All rights reserved.
http://dx.doi.org/10.1016/j.compchemeng.2012.11.007

a set of property-based indicators. Although very useful to evaluate process alternatives, this approach does not generate new
alternatives. Sun, Pan, and Wang (2008) proposed the formulation
of a multi-objective optimization problem to determine sustainable
chemical process designs taking into account economic, environmental and societal aspects. Ponce-Ortega, Mosqueda-Jimnez,
Serna-Gonzlez, Jimnez-Gutirrez, and El-Halwagi (2011) present
a multi-objective optimization model for the recycle and reuse
networks based on properties while accounting for the environmental implications of the discharged wastes using life-cycle
assessment. These approaches need mathematical models to represent all process alternatives, thereby making their application
difcult and time-consuming. Halim and Srinivasan (2002a, 2002b,
2002c) developed a systematic methodology to guide users wishing to achieve waste minimization. The methodology determines
the origins of waste in any process and through a set of rules
based on process insights suggests process modications for waste
reduction. El-Halwagi (2012) presents the main concepts and applications of sustainable design through process integration. Carvalho,
Matos, and Gani (2008) developed a systematic methodology to
generate and evaluate sustainable design alternatives. The methodology determines a set of mass and energy indicators from steady
state process data, establishes the operational and design targets, and through a sensitivity analysis, identies the process
alternatives that match the (design) targets.
These methodologies, while very useful, are not generic enough
and for their application, a number of additional methods and

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

Nomenclature
AF
AP
BI
C
CP
DC
EAF
ECP
EOP
EWC
ISA
ISI
LCA
MCP
MOP
MVA
ND
P
PD
RQ
S
SA
SI
SM
SP
TDC
TVA
U
UP
WAR

accumulation factor
accumulation-paths
batch indicators
compound
compound properties
demand cost
energy accumulation factor
energy closed-paths
energy open-paths
energy and waste cost
indicator sensitivity analysis
total inherent safety index
life cycle assessment
mass closed-paths
mass open-paths
Material Value Added
new design
process
process data
reaction quality
streams
sensitivity analysis
safety index
sustainability metrics
stream properties
total demand cost
total value added
units
units properties
waste reduction algorithm

tools and their related data, are needed. Consequently, using

the advances in computer science and computational algorithms for process analysis, it becomes advantageous to employ
computer-aided modeling systems and tools for integrated process retrotting analysis. These computational tools make the
retrotting process relatively easier while providing a more accurate and systematic process analysis. The software tools can be
divided into two groups: those that evaluate process performance
in terms of sustainability, life cycle assessment and environmental
impact, and those that determine new design alternatives in order
to reduce the environmental impact.
Examples of software belonging to the rst group are:
GaBi (GaBi Software (2012)): a software that includes tools and
databases for product and process sustainability analysis, life
cycle assessment (LCA), carbon footprint calculation and Greenhouse analysis.
SimaPro is a software to perform LCA. This software was developed by Product Ecology Consultants PR (2012). SimaPro comes
fully integrated with the well-known Eco-Invent database and
is used for a variety of applications, like carbon footprint calculation, product design and eco-design, environmental product
declarations (EPD), environmental impact of products or services
and environmental reporting (GRI).
BRIDGESworks Metrics (BRIDGESwork Metrics Software (2004))
is a metrics management software tool that identies key sustainability indicators and offers a variety of metrics for measuring
sustainability (performance).
FLASCTM (Fast Life cycle Assessment of Synthetic Chemistry) was
developed by Curzons, Jimnez-Gonzlez, Duncan, Constable,
and Cunningham (2007). This tool was developed from a detailed
assessment of the cradle-to-gate life cycle environmental impacts

associated with the manufacture of materials used in a typical

pharmaceutical process.
TRACI is a tool for the reduction and assessment of chemical and
other environmental impacts that has been developed by U.S. EPA
(Bare, Norris, Pennington, & McKone, 2003). This tool was developed to assist in impact assessment for sustainability metrics, life
cycle assessment, industrial ecology, process design, and pollution prevention.
Examples of developed software belonging to the second group
are:
AquoMin (Relvas, Matos, Fernandes, Castro, & Nunes, 2008) is a
software tool dealing with water and wastewater minimization.
This software was developed to study the problem of wastewater minimization in a set of mass-exchange operations and the
subsequent distributed efuent system.
ENVOPExpert (Halim and Srinivasan, 2002a, 2002b, 2002c) is an
expert system that, given the information concerning the process
in the form of a owsheet, process chemistry, and material information, can automatically detect the waste components in the
process, diagnose the sources of their origin, and suggest intelligent design alternatives (heuristic) to eliminate or minimize
them.
Kazantzi, Qin, El-Halwagi, Eljack, and Eden (2007) presented a
new graphical approach for simultaneous process and molecular
design, in which elements from both areas can be considered at
the same time. The proposed methodology provides a consistent
set of property-based visualization tools that are applicable for
the process- and molecular-design tasks.
DESASS (Ferrer et al., 2008) has been developed to design, simulate and optimize wastewater treatment plants. The software
allows the simulation of the most important physical, chemical
and biological processes.
From the above discussion it can be noted that, there are now
available a number of software with varying degrees of capabilities required for sustainable (retrot) process design. The above
software is related to specic issues, such as environment impact
assessment, water reduction and waste reduction. They focus
mainly on the characterization of the process. Thus, there is a need
for a software that combines process design with these specic
issues so that existing processes or new process designs can be evaluated for sustainable alternatives taking into account economic,
environmental and safety issues in a generic manner. The new integrated software therefore should be generic enough to handle a
wide range of chemical processes operating in continuous and/or
batch modes and be able to characterize the alternatives in terms of
the important issues (such as economic, environmental and safety),
so that new (retrot) alternatives that improve the overall sustainability of the process can be identied. The objective of this paper is
to present the new generic software, SustainPro, which allows the
analysis and the generation of process alternatives that are more
sustainable compared to a reference (base case) design. It can be
applied to improve the performance of new processes and/or existing processes. SustainPro is based on the work-ow, data-ow and
calculations corresponding to the methodology developed rst for
continuous processes by Carvalho et al. (2008) and then extended
to (Carvalho, Matos, & Gani, 2009). SustainPro is able to generate, screen and then identify sustainable alternatives in chemical
processes (new or old) by locating economic, operational, environmental, and safety related bottlenecks inherent in the process. In
order to evaluate the generated alternatives it employs a set of
performance criteria. These performance criteria include the sustainability metrics from Azapagic (2002) and the safety indices
proposed by Heikkil (1999).

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A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

The objective of this paper is also to present the SustainPro software together with the new extensions of the methodology, where
now life cycle assessment analysis, using a software called LCSoft,
and economic analysis, using a software called ECON, are included
for use as parameters in the assessment of design alternatives. The
application of SustainPro is highlighted as a case study involving
the production of -galactosidase. For each step of the application
example, the data-ow and work-ow implemented in SustainPro
are also highlighted.
2. Framework implementation of SustainPro
Retrot requires analysis of the process for the identication of
the bottleneck points with subsequent generation of new design
alternatives. Carvalho et al. (2008, 2009) proposed a stepwise
methodology to generate and evaluate new design alternatives
for a more sustainable process. This methodology is applicable for
continuous, semi-batch and batch processes. The starting point
for the design methodology is the process specication in terms
of prices, conditions of operation and the corresponding process
owsheet (for continuous processes) and the sequence of operations (for batch processes). A knowledge base and some external
tools have been used for the application of the design methodology. For converting this methodology into a software, rst a
framework for inclusion of the steps of the methodology has been
developed (see Fig. 1). As shown in Fig. 1, the general supporting
tools, which include the knowledge base and external tools, are
integrated within a general user interface. The system has builtin exibility to either use the in-house knowledge base tool and
related supporting tools, or, user-specic supporting tools.
As shown in Fig. 1, the starting point for new problems is to
provide the process specications, followed by the creation of
problem specic data, which follows the methodology proposed
by Carvalho et al. (2008, 2009). The software is divided into three
parts, Part I indicator analysis, Part II evaluation and Part III
generation and comparison of new alternatives, that can be used
together with Parts I and II, or used separately. For already existing
case studies involving specic processes (saved earlier), Part III
can be used directly to generate and analyze new alternatives.

Each part generates a corresponding output le containing the

results. These output les can be used on their own, after a case has
been analyzed or for a new solution of the problem.
2.1. General supporting tools
The supporting tools shown in Fig. 1 are briey described in this
section.
2.1.1. Simulators
Process simulators provide mass and the energy balance related
data for SustainPro. In principal, any process simulator such as,
Pro II, AspenTech, HYSYS, ICAS-Simulator (Gani, Hytoft, Jaksland, &
Jens, 1997), gPROMS and SuperPro Designer can be used for this
purpose. The inputs for the simulators are the current process
design and their corresponding process specications. These tools
give as output the mass and the energy balances in the form of
mass and energy ows and the corresponding stream compositions, temperatures, and pressures. The simulators may also be used
to evaluate/validate the generated design alternatives suggested
by SustainPro. SustainPro is able to read the mass and the energy
balances data from an Excel le generated by the simulators.
2.1.2. CAPEC database
To calculate the mass and energy indicators (as dened by
Carvalho et al. (2008)), as well as the batch indicators, several
compound properties, such as heat capacity, density, heat of
vaporization, are needed. The CAPEC database (Nielsen, Abildskov,
Harper, Papaeconomou, & Gani, 2001), contains pure compound
data for nearly 13,000 chemicals and mixture properties data for
mainly binary (organic) mixtures and some ternary mixtures. Consequently, this tool is used to supply the required data.
2.1.3. ProPred
ProPred (Marrero & Gani, 2001) is a toolbox for estimation of
pure component properties of organic compounds. When pure
component property data is not available in the CAPEC database,
ProPred might be used to predict the missing data. The molecular
structural information is given to ProPred as input data.

Fig. 1. Overview of the framework for implementation of the sustainable design methodology.

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

2.1.4. LCSoft
LCSoft performs the life cycle assessment, using US-EPA and IPCC
emission factors to calculate the environmental impact for a given
process. This tool is available in an Excel sheet and is used to assess
the environmental impact between the base case design and the
new design alternative proposed by SustainPro.

2.1.5. ProCAMD
ProCAMD is based on the hybrid methodology for Computer
Aided Molecular Design developed by (Harper & Gani, 2000). When
a target improvement is related to the reduction of the owrate of
a solvent, the use of another solvent may be considered as a design
alternative. ProCAMD is used to nd a suitable replacement solvent
that improves sustainability.

2.1.6. CAPSS
The CAPSS tool is based on the methodology developed by
Jaksland, Gani, and Lien (1995), and DAnterroches and Gani (2005)
which employs physicochemical properties and their relationships
to separation techniques for design and synthesis of separation
processes. This tool is available in ICAS and is used to generate
new design alternatives after SustainPro retrot analysis.

2.1.7. ECON
ECON performs the cost calculations based on the cost model
given in Plant Design and Economics for Chemical Engineers
(Peters, Timmerhaus, & West, 2004). This tool is available in an
Excel sheet and is used for economic analysis of the new design
alternatives after SustainPro retrot analysis.
The interactions between SustainPro and the supporting tools
are summarized in Table 1, which also gives the required input
for each of the tools and the corresponding retrieved output to
SustainPro.
2.2. SustainPro knowledge base
2.2.1. Knowledge base
The objective of the knowledge base (KB) facility in SustainPro
(called SKB) is to store data of processes/compounds that have been
studied previously. The advantage of creating a knowledge base is
that it provides the user an opportunity to modify an analysis that
has already been done without having to start as a new problem.
Therefore, less time is consumed searching for properties that were
already determined before for other analyses.
The current knowledge base contains saved data corresponding
to several previously solved problems, such as, VCM production,
MTBE production, HDA production, ammonia production, biodiesel

Table 1
Summary of the interaction of SustainPro with the supporting tools.
Tools

Purpose

Simulators

Generate mass and energy balances

CAPEC database

Compound properties

ProPred

Property prediction

LCSoft

Environmental parameters

ProCAMD

Solvent selection

CAPSS

Separation technique Selection

ECON

Economic analysis

11

Interaction with SustainPro

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Fig. 2. Knowledge representation scheme in SKB (level 1).

production, among others, that were already studied through the

methodology. The structure of the SKB is such that users are able to
create and update their own versions of the knowledge base. The
SKB is divided into two levels of information. The rst level contains
information about the process while the second level contains data
about the compounds.

2.2.1.1. SKB rst level. The data in SKB is organized according

to a knowledge representation scheme and ontology. The process
name, the process units, the unit properties, the process streams,
the streams properties and the process data are the main categories of data in the rst level (see Fig. 2) of SKB. The processes
are listed as the rst category. The independent processes are the
objects of this category (e.g. VCM production, MTBE production,
HDA production, etc.). For each process (e.g. the object of the rst
category) the next (second) category of data, is divided into three
sub-categories: units (category 2.1), streams (category 2.2) and
process data (category 2.3). In category 2.1, all the units involved
in the process are listed. For each process there is a connection
with the units present in that process. A third category, 2.1.1, is
introduced in order to store the properties related to each process unit. Here, the type of unit is specied, the heat exchanged
in each unit, the reactions taking place in the unit, the type of
utility used by that unit (when required) and the utility price are
stored. In category 2.2, the streams within the process are listed.
For each process, there is also a list of streams related to that
given process. In the third category, 2.2.1, the properties related
to each stream are stored. Pressure, temperature, compounds and
the respective owrates are specied in this third category. In category 2.3, the general information related to each process is listed,
such as working hours per year, layout description, construction

material of the equipment. In this category information about the

operation time and the inherently process safety parameters are
specied.
2.2.1.2. SKBs second level. The compounds are the rst category of
the SKBs second level and the properties of the compounds are the
second category of this knowledge base level (see Fig. 3). For each
compound listed in the rst category, a set of properties, such as,
molecular weight, heat capacity, density, enthalpy of vaporization,
price, ash point, boiling point, upper explosive limit, lower explosive limit and toxic limit are stored. The SKB allows the storage of
compounds and their properties even if a process in study does
not use them or vice versa. Therefore, when the user applies the
methodology to a process, which was not analyzed before (means
not available in the SKB), the user is still able to import information
related to the compounds that make part of the new process and are
available in the SKB. This avoids extra work, on nding properties
of compounds that are already saved in the SKB.
The structure of the SKB is generic and can easily be extended
to increase the range of applications. Horizontal extension (adding
more columns of data) means simply addition of more categories
in the SKB while the vertical extension (adding more rows of data)
means addition of more objects to the existing categories. Addition
of new compound properties is an example of horizontal extension
while the addition of new processes in the SKB is an example of the
vertical extension of the SKB.
2.3. ECON economic analysis tool
The ECON software was developed in visual basic for applications related to economic analysis (Saengwirun, 2011). ECON

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

13

implementing retrot suggestions. The new alternative investment

can be assessed by the results given by ECON, such as the Net Present
Value, Pay Back Time and Return Rate. ECON is a good complement
to any industrial decision-maker, who has to decide to either take
the risk of a new investment or not, appearing as a useful decision
support tool.
2.4. LCSoft life cycle assessment
The LCSoft software was developed in visual basic for applications related to life cycle assessment (LCA) analysis. LCSoft contains
4 main sections, data collection, life cycle inventory, carbon footprint calculations and impact assessment (Piyarak, 2012). Data
about the mass balance, energy consumption, utilities as well as the
fuel consumptions needs to be provided by the user. Based on these
values the software calculates the carbon footprint, the inventories
and the impact assessment factors. An overview of LCSoft activity
diagram that highlights the work ow and data ow is presented
in Fig. 6.
3. SustainPro overview

Fig. 3. Knowledge representation scheme of SKB (level 2).

contains 7 sections, equipment cost calculation, capital cost calculation, operating cost calculation, economic analysis, PIE chart
analysis, sensitivity analysis and alternative comparison. The cost
calculations in ECON are based on the cost model given in Plant
Design and Economics for Chemical Engineers (Peters et al., 2004).
An overview of ECON software architecture is presented in Fig. 4 and
the activity diagram that highlights the work ow and data ow is
presented in Fig. 5.
The ECON software will allow the comparison between the
base case and the new design alternatives suggested by SustainPro. With this software it is possible to evaluate the economic costs
in terms of investment return, operational costs and capital costs,
which is very useful when taking long term strategic decisions for

An overview of the SustainPro software is shown in Fig. 7a and

b. The start menu interface allows the user to import data from an
already solved example, previously saved on the knowledge base
(see Fig. 7a, left down) or guides the user to the general interface
used for the creation of a new problem (see Fig. 7a, left up). The
solved problems are stored in the SKB section of the software for
future access/applications. Through this option (see Fig. 7a, left up),
stored/solved case studies can be accessed and/or modied and can
be used directly if a case study satises current user requirements.
As shown in Fig. 7a (right up), for creating the problem interface
the user has to specify the operation mode for the process in study
(continuous or batch). After the start menu has been completed the
Main Menu is displayed (see Fig. 7b). The Main Menu presents the
work-ow of the methodology described in Carvalho et al. (2008,
2009). The Main Menu is divided into three parts: Part I indicator
analysis, Part II evaluation and Part III generation and comparison of new alternative. To solve a sustainable design problem (which
means apply the methodology described by Carvalho et al. (2008,
2009)), the user needs to perform sequentially, Part I, Part II and

Fig. 4. ECON software architecture (Saengwirun, 2011).

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Fig. 5. Activity diagram of ECON (Saengwirun, 2011).

Part III. A built-in color coded system guides the user through the
different steps of the activity-ow. The user must follow the button highlighted in orange, which is the next step to be performed.
The light blue color button indicates the already performed steps
and the dark blue buttons indicate the steps that have not yet been
performed.
If the user only wants to generate a new design alternative, Part
I and Part III need to be executed. Part I and Part III combine to
form the retrot analysis. Part II alone calculates the sustainability

metrics, the safety indices, the LCA analysis and the economic analysis for a given process. Part II is called the performance analysis
tool. Part III alone is used to generate new design alternatives for a
specic problem.
The SustainPro interface guides the user through instructions/provides help with each step and allows extension of
supporting tools, SKB. The VBA (visual basic for applications) programming language with Excel interface is used in
SustainPro.

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15

Fig. 6. Activity diagram of LCSoft.

3.1. SustainPro architecture

The architecture of the SustainPro software is illustrated in Fig. 8.
The gure shows the work-ow (shown with solid lines) and dataow (shown with dashed lines) through an activity diagram. The
supporting tools needed in each design step are also shown in
Fig. 8 (black boxes). In the activity-diagram the boxes designated as
Input-Data are the overall input for the software. The boxes dened
as Output-Data are results obtained by the software application.
Note, however, that these output data can also serve as input to
downstream calculation.
The detailed description of the procedure to build a new architecture for development of any software is available in the literature
(Bayer, Eggersmann, Gani, & Schneider, 2002). As shown in Fig. 8,
the objective of step 1 of the SustainPro design procedure is to collect all data required mass and energy balances and prices of
materials and costs of associated operations. The data can be given
as simulation results from a process simulator or as collected plant
data.
For batch processes an additional step where the equipment
owsheet is transformed to an operational ow-diagram (Carvalho
et al., 2009) is necessary. Both steps are necessary to provide inputs
to the system. The SKB might contain the required information for
step 1. In that case the information can be imported directly. The
data collected in step 1 is the input for step 2, which performs the
owsheet decomposition and consequently generates the list of
open-, closed-paths (Carvalho et al., 2008) and accumulation-path
(Carvalho et al., 2009).
The input data as well as the results of step 2 will subsequently
act as the input for step 3, with the help of three supporting
tools (CAPEC database, ProPred and PA-WAR). The output of step
3 consists of a set of indicators (three energy indicators, ve mass
indicators (Carvalho et al., 2008), and batch indicators (Carvalho
et al., 2009)).
Step 4 use as input the indicators determined on the step 3.
In the fourth step a sensitivity analysis is performed, following
an indicator sensitivity analysis (ISA) algorithm (Carvalho et al.,
2008). This algorithm determines the set of target indicators for
improvements. This set of selected indicators is the input for step
5. In step 5, a sensitivity analysis of the operational parameters that
inuence the target indicators is performed (Carvalho et al., 2008).
The operational parameter that allows the highest improvement
in the target indicator is selected. The target indicators are then
the input for step 6. Using the help of two supporting tools (ProCamd and CAPSS) a new design alternative is generated. The new

design alternative is evaluated through the performance criteria,

which might use the sustainability metrics (Azapagic, 2002) and
the safety indices (Heikkil, 1999), which are calculated directly
by SustainPro. The economic analysis and the LCA analysis are
performed by the external tools, ECON and LCSoft. If the new alternative improves or maintains constant the performance criteria
parameters than it is accepted as a sustainable design alternative,
otherwise, the design alternative is rejected and a new alternative
must be searched (Carvalho et al., 2008). The design alternatives
generated by SustainPro usually respect that criterion, since when
an indicator is improved the correspondent sustainability issues
are also improved.
4. Case study -galactosidase (b-Gal) production
Application of the general features of SustainPro is illustrated
through a case study related to the production of -galactosidase
(b-Gal). This process operates in the batch mode and has been chosen because in addition to some of the steps needed only for batch
operations, it also involves steps that are needed for continuous
processes. Detailed solutions for a number of other solved case
studies can be obtained from the corresponding author.
This case study involves the production process of galactosidase (b-Gal), an intracellular enzyme produced by
Escherichia coli. This enzyme (b-Gal) is normally produced by the
E. coli by an amount up to 12% of total cell, although, using genetic
engineering the level can go up to 2025%. b-Gal is mainly used in
the production of cheese whey. Lactose tolerance is a problem with
respect to milk-based products, that is, some people are not able to
digest milk or milk products. Production of lactose-free milk products (using b-Gal reactors) therefore allows everybody to digest
these products. The owsheet for the -galactosidase production
process is shown in Fig. 9.
4.1. Flowsheet sections
The -galactosidase production owsheet can be divided into
three sections: (1) fermentation, (2) primary recovery, and (3)
purication (see Fig. 9).
(1) Fermentation section
Here the E. coli. cells are used to produce the -galactosidase
(b-Gal), through a fermentation process. The fermentation process

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A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

Fig. 7. (a) Start menu interface SustainPro. (b) SustainPro overview. (For interpretation of the references to color in the text, the reader is referred to the web version of the
article.)

consists of four operations: the charge, the reaction, the discharge

and the clean.
(2) Primary recovery section
The rst step of the primary recovery section is cell harvesting to reduce the volume of the broth and to remove extracellular

impurities. Since -galactosidase is an intracellular product, the

next step is cell disruption, performed in a high-pressure homogenizer. After homogenization, a centrifuge is used to remove most of
the cell debris. A dead-end polishing lter removes the remaining
cell debris. The resulting protein solution is concentrated by an
ultra-lter.

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

17

Fig. 8. Activity-diagram of the indicator-based methodology in SustainPro.

(3) Purication section

Next, the product stream is puried by an ion exchange chromatography column, after which, it is concentrated by a second
ultra-ltration unit and polished by a gel ltration unit.

indicators calculation were also obtained from SuperPro Designer

(2009). The simulation results and the prices are the input data for
step 1 of SustainPro analysis (see Fig. 10).
Step 1A: Transform equipment owsheet in an operational owsheet

4.2. Application of SustainPro

Step 1: Collect the steady state data
To apply SustainPro, a simulation of the process (b-Gal production) was obtained from SuperPro Designer. The mass and energy
balances were taken from the simulation results obtained from
SuperPro Designer (2009) library. All the prices necessary to the

The equipment owsheet consists of 20 units, as shown in

Fig. 12. To apply the algorithm, the owsheet needs to be connected
to an operational owdiagram (see Fig. 11).
Fig. 12 presents the operational owdiagram for this process,
which contains 44 operations, 70 streams and 17 compounds.
Step 2: Flowsheet decomposition

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A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

Fig. 9. Flowsheet of -galactosidase production process.

Fig. 10. Summary of data-ow for step 1 (Mominuddin, 2003).

SustainPro, uses the mass and energy balances information, collected in step 1, to determine the entire set of paths (open-, closedand accumulation paths).
Fig. 13 shows the data ow regarding step 2.
For the b-Gal production owsheet, a total of 251 mass openpaths, 17 mass closed-paths, 36 energy open-paths, 1 energy
closed-paths and 663 accumulation-paths were found for all the
compounds. For illustrative purposes the mass closed- and openpaths are presented in Figs. 14 and 15, respectively. In Fig. 14 on the
left side the user has information about the units included in the
different partitions. On the right side the closed-paths are listed for
all compounds. The streams included in each closed-path and the
respective owrate are displayed.

In Fig. 15 the open-paths are listed. For each path the name of
the compound is specied, the streams across the path are listed
and the owrate is displayed.
The remaining interfaces for the other paths are identical and
consequently they are not presented here.
Step 3: Calculate the indicators
Fig. 16 shows that this step uses as input the paths determined
in step 2 and also some additional information about the compound
properties, given by the supporting tools. The prices are also used
for the indicators calculation. SustainPro calculates, automatically,
the respective indicators for each path determined in step 2.

Fig. 11. Interconnection between the operational owdiagram and SustainPro.

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

19

Fig. 12. Operational owdiagram of -galactosidase production process.

The indicators showing higher potential for improvements were

selected and they are listed in Table 2.
From Table 2 it can be seen that OP31, OP34, OP37, OP114,
OP118 and OP121 have very negative values of MVA (Material Value

Added). This means that money is being lost as these compounds

enter and leave the process. Improvement is achieved when the
MVA value increases. It can be also seen that OP125 shows a high
value of EWC (energy and waste cost), which indicates a high energy

Fig. 13. Summary of data-ow for step 2.

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A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

Fig. 14. Mass closed-path interface in SustainPro.

Fig. 15. Mass open-path interface in SustainPro.

Table 2
Most sensitive indicators for the b-Gal production.
OP

Path

Component

Flowrate (kg/h)

OP 31
OP 34
OP 37
OP 114
OP 118
OP 121
OP 125

S1S21
S1S34
S1S47
S41S42
S44S45
S63S62
S10S14

H2 O
H2 O
WFI
WFI
WFI
WFI
N2

33,158
15,295
14,472
95,438
155,349
72,043
33,684

MVA (103 $/y)

55,177
25,451
22,939
75,367
122,679
62,582
0

EWC (103 $/y)

69
37
35
0
0
0
67

TVA (103 $/y)

55,246
25,488
22,973
75,367
122,679
122,679
67

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

21

Fig. 16. Summary of data-ow for step 3 (Mominuddin, 2003).

consumption for this open-path. The EWC value should be reduced

in order to improve the process.
For the batch processes the operational and the compound indicators are also calculated. The most sensitive batch operational
indicators were also selected and they are listed in Table 3.
From Table 3 it can be seen that the operational bottlenecks
with respect to time are operations V-104 D2, V-107 C and V-107
D2 (high value of OTF operational time factor). For this set of
operations, the operational times are not inuenced by any of the
compounds since these operations are related to the equipment
charges and discharges. Consequently, the compound indicators
are not necessary for these operations and only operational indicators are calculated for them. It is also possible to see from Table 2
that operation DS-101 indicates high energy consumption (high
value of OEF operational energy factor).
To highlight the interfaces of the indicators, the Material Value
Added interface is presented in Fig. 17. The values shown in the top
three tables (see Fig. 17) are the required information while the last
table contains the calculated values of the indicators.
Part II evaluation, was performed in this step to determine
the sustainability metrics and the safety indices. Some data related
to the compounds safety and hazards were obtained from MSDS
(http://www.msds.com/), which are required for the calculation of
the safety indices. In the performance analysis, SustainPro reads the

input data (mass and energy balances and prices) and give as an
output the performance criteria parameters (see Fig. 18).
A table with the performance criteria values is presented in step
6 for the base case and the new design alternative. Figs. 19 and 20
show the interface for the sustainability metrics and the safety
indices, respectively.

Step 4: Indicator sensitivity analysis (ISA) algorithm

SustainPro orders the indicators taking into account their values. The paths, which correspond to the most negative values of
MVA, RQ and TVA and the highest values of AF and EWC indicate
higher potential for improvements and are at the top of the table
(see Fig. 21). Analyzing the table shown in Fig. 21, from the top to
the bottom the user can screen all the indicators from an ordered
list of indicators to select the ones with the highest potential for
improvement.
SustainPro performs a complete indicator sensitive analysis, and
presents the results in terms of scores for each of the selected indicators. Table 4 lists the scores for each of the selected indicators.

Table 4
ISA algorithm results for b-Gal production.
Table 3
Most sensitive operational indicators for the b-Gal production.
Operation

OTF

OEF

DS-101
V-104 D2
V-107 C
V-107 D2

0.043
0.088
0.088
0.088

0.84
0
0
0

Path

Indicator

Scores

OP 31
OP 34
OP 37
OP 114
OP 118
OP 121
OP 125

MVA
MVA
MVA
MVA
MVA
MVA
EWC

12
20
20
4
6
4
6

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A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

Fig. 17. Material Value Added-interface in SustainPro.

Fig. 18. Summary of data-ow for performance analysis (Mominuddin, 2003).

Fig. 19. Sustainability metrics-interface in SustainPro.

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

23

Fig. 20. Safety indices-interface in SustainPro.

Fig. 21. Top indicators ordered by their potential for improvement-interface in SustainPro.

Fig. 22. Interface in SustainPro after ISA algorithm.

Table 4 shows that the target indicators for the b-Gal production process are the MVA for OP34 and OP37, because they are the
indicators having the highest scores.
Regarding the batch indicators, OTF for V-104 D2, V-107 C and
V-107 D2 were found to have similar potential for improvement
with respect to reduction of time. OTF for V-104 D2 is selected as
the batch target indicator.
After performing the indicator sensitivity analysis step (with the
ISA algorithm), SustainPro displays the interface shown in Fig. 22.
To summarize, SustainPro in step 4 reads the information about
the indicators, performs automatically the sensitivity analysis and
gives, as result, the list of target indicators (see Fig. 23).

Step 5: Design sensitivity analysis

SustainPro performs a design sensitivity analysis in order to
determine the target variables for the selected target indicators that

Fig. 23. Summary of data-ow for step 4.

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A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

Table 5
Improvements in target indicators for b-Gal production.
Target indicator

Initial

Final

MVA OP34

25,451 $/y

0 $/y

Fig. 24. Summary of data-ow for step 5.

Table 6
Improvements in batch target indicator for b-Gal production.

would produce the best improvements in the target indicators (see

Fig. 24).
From a sensitivity analysis of the operational parameters inuencing the target indicator (MVA OP34 and OP37) it was found
that the most signicant operational parameters are respectively
the owrates of OP34 and OP37. The interface for the design sensitivity analysis is shown in Fig. 25.
For the batch indicators the owrate of the accumulation-path
was found to be the most sensitive variable, and consequently, for
a decrease of the operation time there should be an increase on the
operational owrate.

Target indicator

Initial

Final

OTF V-104 D2

0.088%

0.03%

Fig. 26. Summary of data-ow for step 6.

Step 6: Generation of new design alternatives

It was found that the most sensitive operational parameter is
related to the reduction of an open-path owrate. This pointed to
a reduction of the OP34 and OP37 owrates for instance by considering the recycle of water. The water coming from OP34 can be
recycled directly to the initial operation (V-101 C). However, looking at OP37 it is possible to see that the water exiting in this path
contains proteins. These proteins require difcult separation processes in order to purify the water. Consequently, it would not be
economically viable to purify this water and recycle it. Therefore,
water of OP37 will be sent for treatment.
To improve the batch target indicator (OTF), the discharge
owrate of V-104 D2 operation should be increased. This owrate
depends on the chromatographic column specications. The catalogue for chromatographic columns, Tosoh Bioscience (2008),
includes data for an ion-exchange chromatographic column for
-galactosidase purication. The biggest chromatographic column presented in the catalogue has approximately the same
dimensions as the chromatographic column simulated in Super
Pro Designer (DCatalogue = 60 cm, LCatalogue = 40 cm; DCatalogue = 53 cm,
LCatalogue = 33 cm) and therefore, the operational data have been
taken from here. This chromatographic column has a maximum
owrate of 1600 ml/min. The owrate of the discharge operation
was increased by up to 75% of the maximum owrate of the chromatographic column, reducing in this way the operational time.
Summarizing, the new design alternative consists of recycling
the water coming from OP34 and reducing the time in operation

Fig. 27. Environmental impact assessment for the base case (BC) and for the new
design (ND) LCSoft results.

V-104 D2. With the water recycling the target indicator improved
100% since it is possible to do the completely water recycle.
Increasing the owrate in the discharge operation, the batch target
indicator improved 74%. Tables 5 and 6 show the initial and the
nal value of the target indicators.
See Fig. 26 for the data ow in step 6.
SustainPro determines the performance criteria, the sustainability metrics and the safety indices, and the results are listed in
Table 7 for the base case and for the new design alternative.
Table 7 shows that the new design alternative is more sustainable. For the new sustainable design alternative, which consists of
the recycling water, the following improvements were achieved,
the prot increased by 0.1% and the water metrics improved by 65%.

Fig. 25. Design sensitivity analysis-interface in SustainPro.

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

25

Table 7
Summary of performance criteria parameters.
Metrics

Base case

New design

Improvement

Total net primary energy usage rate (GJ/y)

% Total net primary energy sourced from renewable
Total net primary energy usage per kg product (kJ/kg)
Total net primary energy usage per unit value added (kJ/$)
Total raw materials used per kg product (kg/kg)
Total raw materials used per unit value added (kg/$)
Fraction of raw materials recycled within company
Fraction of raw materials recycled from consumers
Hazardous raw material per kg product (kg/kg)
Net water consumed per unit mass of product (kg/kg)
Net water consumed per unit value added (kg/$)
Safety index
LCA ozone layer depletion
LCA photochemical oxidation
LCA acidication
LCA eutrophication
Carbon footprint raw materials
Prot ($/y)

28,703
0.75
29,801.54
0.00
5364.82
0.00
0.00
0.00
16.65
885.04
1.69 105
28
0.038
3.16
74,985
28,120
23
6.386 109

28,703
0.75
29,801.54
0.00
5364.82
0.00
0.00
0.00
16.65
599.23
1.14 105
28
0.036
2.99
206
14,200
22
6.392 109

0%
0%
0%
0%
0%
0%
0%
0%
0%
32%
32%
0%
5.4%
5.4%
99.7%
49.5%
4%
0.1%

The environmental impact also improved. On the life cycle assessment analysis the impact on the ozone layer depletion improved by
5.4%, the impact on the photochemical oxidation improved by 5.4%,
the acidication impact improved by 99.7% and the eutrophication
improved by 49.5% (see Fig. 27). The carbon footprint analysis also
shows that the new design alternative is less harmful to the environment, since there is a reduction on the CO2 emission regarding
the raw material acquisition (see Fig. 28). The carbon footprint was
improved by 4%.
The new design alternative does not include any additional
investment, so ECON analysis will have the same economic values for the base case design and for the new alternative design.

However ECON analysis was performed in order to evaluate

whether it is economically viable to build a b-Gal plant. ECON analysis will also give information to determine whether the process
is economically sustainable in order to allow new additional process improvements, which require investments. After running the
economic analysis using ECON, it was possible to conclude that this
process has a high Net Return value (see Fig. 29), which means that
the investment is fully recoverable and high prots will be achieved
in the future with the b-Gal production. The rate of return is high
and the payback time is very short, so in less than 1 y the full investment on a b-Gal plant is recovered. This implies that new retrot
analysis can be considered even if the new design alternatives

Fig. 28. Carbon footprint LCSoft results.

Fig. 29. Economic analysis ECON interface.

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A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

Fig. 30. Cumulative curve of cash ows ECON interface.

Fig. 31. Equipment purchase cost distribution ECON Interface.

Fig. 32. Utility cost distribution ECON interface.

involve investments. The above results from the economic analysis conrms that new investments, proposed by retrot analysis,
will be recovered in a short period, since the prots are expected
to be very high.
ECON generates a cumulative curve of cash ows (see Fig. 30).
From this curve it is possible to verify that an investment on a b-Gal
plant is recovered in less than 1 y, reducing the risk associated to
this project.
ECON also plots the distribution of the equipment purchase costs
and the utility costs (see Figs. 31 and 32). These plots might also
help in the equipment selection decisions and on the visualization
on the potential for improvements in terms of utility costs.

5. Discussion and conclusions

An Excel-based software, called SustainPro has been developed
based on the systematic indicator based methodology previously
introduced (Carvalho et al., 2008, 2009) and using VBA macros.
Through this software it is possible to perform a systematic
sustainable design analysis. This design analysis involves the characterization of the process based on the established initial design
(retrot) and then subsequently nds design alternatives by changing the identied design target variables to match the established
target indicators values. The new design with some different equipment or variable values is again evaluated and the metrics are used

A. Carvalho et al. / Computers and Chemical Engineering 50 (2013) 827

to validate it as more sustainable. SustainPro allows a simple, accurate and fast analysis of any chemical process, simple or complex,
big or small, batch or continuous and it is integrated with other
(needed) external tools (such as process simulators, process synthesis tools). A supporting associated tool called knowledge base
(SKB) has been incorporated in order to widen the application range
of SustainPro by revisiting processes already studied or to analyse similar ones. Many application examples have been developed
to illustrate the potential of SustainPro: MTBE production, ammonia production, HDA-process, natural gas purication plant, VCM
production, bio ethanol production and biorenery plant. Two supporting tools called ECON and LCSoft have been included for the
assessment step. These two tools provide a deeper analysis of the
selected sustainable design alternatives, allowing the user to take
a more conscious decision.
SustainPro can be further extended, creating a code to transform
the original owsheet in an operational ow-diagram automatically. Also, there should be an improvement in the connection
between the commercial simulators and SustainPro in order to
allow an easy extraction from them. The knowledge base should
be further updated with the new analysis that will be performed
in SustainPro and also extended in the number of chemicals available. Finally, as the analysis requires data from various sources, an
uncertainty analysis on the data would be very useful.
Acknowledgement
The authors gratefully acknowledge nancial support from
Fundaco para a Cincia e a Tecnologia (under Grant No. SFRH/BPD/
63668/2009).
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