Chemical Engineering Research and Design 188 (2022) 704–713

Available online at www.sciencedirect.com

Chemical Engineering Research and Design

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

From Amundson, Aris, and Sargent to the future of

process systems engineering
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⁎ ⁎
Prodromos Daoutidis a, , Qi Zhang a,
a
Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN
55455, USA

a r t i c l e i n f o a b s t r a c t

Article history: In this paper, we attempt to provide a perspective on the field of process systems en-
Received 5 October 2022 gineering (PSE) by tracing its evolution back to the pioneering work of Neal Amundson,
Accepted 10 October 2022 Rutherford Aris, and Roger Sargent, and highlighting their legacies that continue to guide
Available online 14 October 2022 research in PSE to this day. We underscore the growth in the technical scope of the field
from the adoption of control and optimization methods for analyzing chemical en-
Keywords: gineering problems to the advancement of the methods themselves. We comment on the
Process systems engineering extended scope, current state, and major trends in PSE while reflecting on the intellectual
Amundson identity of our field that has developed over time. PSE is positioned to play a crucial role in
Aris addressing major societal challenges, such as sustainability and health. While considering
Sargent a diverse set of applications, it will also be critical to further advance theory which allows
Perspective us to address the complexity that underlies these problems. Finally, we outline a few
emerging research themes that could serve as initial food for thought in a broader dis-
cussion on future research directions in PSE.
© 2022 Institution of Chemical Engineers. Published by Elsevier Ltd. All rights reserved.

has evolved considerably in scope, methods, and applica-

1. Introduction
tions over the last few decades; this would make it almost
impossible for us to provide concrete recommendations for
Process systems engineering (PSE) is a cornerstone of che-
future research topics in such a short paper. Instead, our
mical engineering research and education. Numerous defi-
aims are as follows:
nitions have been provided over the years (Doherty et al.,
2016; Grossmann and Westerberg, 2000; Stephanopoulos and
Reklaitis, 2011; Pistikopoulos et al., 2021). An overarching
• To highlight the role that three intellectual giants, Neal
Amundson, Rutherford Aris, and Roger Sargent, played in
theme in these definitions is the development of mathema-
laying the foundations of the field, in overlapping but also
tical and computational methods for modeling, design, op-
complementary ways. The academic trees and research
timization, control, and operation of systems at a molecular,
philosophies of these figures dominate the current PSE
process, plant, or even enterprise scale. On the occasion of
landscape.
the centenary of IChemE, we attempt a commentary on the
evolution of PSE from the 1950s to the present day, and its
• To underscore the dramatic growth in the technical scope
of the field: from the adoption of control and optimization
future outlook. Our aim is not to provide a comprehensive
methods for analyzing chemical engineering problems, to
review of past accomplishments and recent advances; there
the advancement of the methods themselves, the charting
are several such papers that have been written recently,
of research directions that influence the optimization and
which we do mention later in the paper. We also feel that PSE
control fields in general, and the translation of methods to
software technology. The retrospective to Amundson,
Aris, and Sargent makes this evolution look almost
⁎
Corresponding authors. natural!
E-mail addresses: daout001@umn.edu (P. Daoutidis),
qizh@umn.edu (Q. Zhang).
https://doi.org/10.1016/j.cherd.2022.10.014
0263-8762/© 2022 Institution of Chemical Engineers. Published by Elsevier Ltd. All rights reserved.
 Chemical Engineering Research and Design 188 (2022) 704–713
• To note two elements that have been and continue to be
critical for the intellectual health of the field and for it to
maintain a distinct scientific identity: (i) relevance and
insights to chemical engineering problems (recognizing
that the scope of chemical engineering continues to
evolve), and (ii) generalization and abstraction through
theory which allows addressing the complexity that un-
derlies chemical and biological systems and processes.
• To point out the critical role that the field is positioned to
play in addressing major societal problems and challenges
(sustainability, health, etc.), as well as in embracing data
science and integrating it in the chemical engineering re-
search and educational enterprise.
2. The Amundson and Aris legacy
Neal Amundson and Rutherford Aris are widely recognized
for their introduction of mathematics in reaction engineering
and chemical engineering at large. Perhaps less well known
or highlighted is their foundational role and deep influence
in PSE. Through their independent as well as joint research,
they pioneered the application of control and optimization
methods to chemical engineering problems, laid out funda-
mental principles for the modeling of chemical processes,
and together with analytical mathematical methods, they
demonstrated the power and promise of computers for sol-
ving complex mathematical problems in chemical en-
gineering.
Amundson and several of his students were among the
first in chemical engineering to introduce the use of com-
puters for solving large-scale problems (Ramkrishna, 2013),
e.g. in staged separations (Acrivos and Amundson, 1953),
polymerization reactors (Liu and Amundson, 1961), and
bioreactors (Ramkrishna et al., 1967). The classic papers with
Olegh Bilous (Bilous and Amundson, 1955,1956) were the first
ones to introduce stability of steady states and phase planes
(drawn on an analogue computer!) in chemical engineering.
Several papers (some joint with Aris) analyzed stability and
control of reactor and separation systems, introducing
techniques such as Lyapunov’s direct method (Aris, 1957;
Aris and Amundson, 1958a,b,c; Nemanic et al., 1959; Schmitz
and Amundson, 1963b,c,d,e; Warden et al., 1964a; Schmitz
and Amundson, 1963a; Warden et al., 1964b; Goldstein and
Amundson, 1965; Luss and Amundson, 1967), and even
laying out the vision of a digital computer as a process con-
troller (Tierney et al., 1957). Among Amundson’s first stu-
dents was Leon Lapidus who pioneered computational
systems research in process synthesis, optimization, and
control in his brilliant career at Princeton (Lapidus et al.,
1961; Jones et al., 1963; Grethlein and Lapidus, 1963; Lapidus
and Luus, 1967; Pho and Lapidus, 1973). Lapidus’ academic
tree includes John Seinfeld (advisor to Costas Kravaris)
(Seinfeld and Lapidus, 1968) and Tom Edgar (Edgar et al.,
1973), who went on to make seminal contributions in iden-
tification and control of distributed parameter systems and
process control, respectively. Other Amundson descendants
who have left an indelible mark in process design and control
include Dale Rudd (Rudd, 1962a,b) and Christos Georgakis
(Georgakis and Aris, 1977a,b).
While on sabbatical in Cambridge in 1954, Amundson met
Aris who was working at ICI in Billingham. Aris was con-
sidering leaving ICI and going into academia. Amundson
offered him a research fellowship which brought him to
Minnesota in 1955 for one year. He returned to a faculty
705
position in Edinburgh and went back to Minneapolis in the
summer of 1957. He received an offer as an assistant pro-
fessor without having a PhD degree! Fortunately he had re-
gistered three years before with the University of London
from which he received an external PhD degree, with
Amundson as his de facto advisor, on the topic of Bellman’s
dynamic programming. His thesis led to the book “The
Optimal Design of Chemical Reactors” (Aris, 2000). As Aris
states in an autobiographical note, Bellman took an interest
in his work, and several research interactions along with a
friendship developed. Much of Aris’ research in the late 50s
and early 60s focused on optimization, from dynamic pro-
gramming to Pontryagin’s method and iterative dynamic
programming (Aris, 1960a,b,c,1961; Siebenthal and Aris,
1964a,b; Schindler and Aris, 1967a,b; Rudd et al., 1961). Ad-
ditional papers addressed topics such as adaptive control
and parameter estimation (Chien and Aris, 1964a,b; Ray and
Aris, 1965). A key feature of these series of papers is the
masterful adoption of concepts from optimization and con-
trol theory to chemical engineering problems, accompanied
with deep insights on the practical application of these
methods. Legendary also are Aris’ elegant insights on the
mathematical modeling of chemical engineering systems
(Aris, 1999).
Aris was elected to the National Academy of Engineering
in 1975 “for contributions to the literature of chemical en-
gineering on control theory and optimization and on the
theory of reaction and diffusion.” He was honored with the
prestigious Richard Bellman Control Heritage Award in 1992.
Aris’ graduate students include W. Harmon Ray (the advisor
of Jim Rawlings and Tunde Ogunnaike among others),
Manfred Morari (who was co-advised by George
Stephanopoulos and went on to produce his own impressive
academic tree and legacy in control beyond chemical en-
gineering), Yiannis Kevrekidis, and Christos Georgakis (co-
advised by Aris and Amundson).
Amundson and Aris clearly laid the foundations of pro-
cess control and optimization in chemical engineering. A
large number of academic researchers in process design,
control, and optimization, especially in the U.S., belong to
their academic trees. A few words about the philosophy of
Aris and Amundson: They interacted with mathematicians
and control and optimization theorists and were open to new
ideas and methods that were developing at the time and
were applied mostly to other disciplines such as aerospace or
mechanical engineering. Their research was motivated by
problems of direct relevance to chemical engineering and
provided deep analytical insights and practical guidelines.
Thus, while fundamental and scholarly in nature, it did not
necessarily emphasize enhancements of the methods
themselves. While the papers cited above were written in the
50s and 60s, similar trends could be observed in the 70s and
early 80s in the papers written by them and their descen-
dants.
3. The Sargent legacy
Roger Sargent is generally considered to be the founding fa-
ther of PSE. He saw early on the tremendous potential impact
of computers on process engineering and dedicated his ca-
reer to establishing the scientific foundation for realizing
that potential. In his remarkable pioneering article
“Integrated Design and Optimization of Processes” published
in Chemical Engineering Progress in 1967 (Sargent, 1967), he
706 Chemical Engineering Research and Design 188 (2022) 704–713
highlighted the need for the development of advanced
mathematical and computational tools for the design, con-
trol, operation, and optimization of chemical processes. He
further advocated for collaborating with researchers from
other fields besides chemical engineering, including control
engineering, operations research, numerical analysis, and
computer science. As such, Sargent outlined a vision that has
guided research in PSE to this day.
A major overarching theme in Sargent’s research was
complexity, which is perhaps what distinguishes it the most
from Amundson’s and Aris’ work. Sargent saw the opportu-
nity in addressing highly complex chemical engineering
problems by leveraging the increasing power of computers.
However, to do so, new methods were required to model the
problems of interest and enable automated decision making.
Furthermore, distinct features of chemical engineering pro-
blems, such as strong nonlinear process behavior and tight
interrelations of system components, often could not be
adequately addressed by existing solution methods. Thus,
much of Sargent’s research focused on establishing new
methods for modeling complex problems in process en-
gineering as well as advancing the mathematical foundation,
e.g. in control and optimization theory, for solving those
computational problems. This, in a way, marked the start of
a paradigm shift from mainly applying existing mathema-
tical methods to chemical engineering problems toward
emphasizing much more strongly the development of novel
methods. This research philosophy has been adopted by
Sargent’s descendants and the PSE community at large,
which has led to numerous fundamental contributions with
broad impact in many areas beyond chemical engineering.
Sargent’s work has spanned almost the entire spectrum of
research topics within PSE, including process simulation,
design and synthesis, dynamics, control, scheduling, and
optimization. In the following, we describe some of his pio-
neering contributions that have had a long-lasting impact on
the field and best reflect the core of his research philosophy.
Before joining Imperial College London as a Senior
Lecturer in 1958, Sargent had worked for seven years as a
process design engineer at Air Liquide. Already then he
started implementing computer programs for calculations
used in the simulation of various process units (Sargent,
1958). Turning his attention to plant-wide process modeling
in the early 60s, Sargent initiated the SPEED-UP project to-
gether with his student Art Westerberg, who received his
undergraduate degree in Chemical Engineering from Min-
nesota (just one of the many connections to Amundson and
Aris). While initially working on the sequential-modular ap-
proach (Sargent and Westerberg, 1964), Sargent later pio-
neered the equation-oriented paradigm (Perkins and Sargent,
1982; Sargent, 1978), which provides significantly more flex-
ibility in creating and integrating process models and is
today the state of the art in simulating large, complex flow-
sheets. Getting to this state of the technology required the
development of efficient and reliable methods for solving
large systems of nonlinear equations, which Sargent and
many of his students, including Westerberg, John Perkins,
and Costas Pantelides, dedicated much of their efforts to
(Sargent, 1980; Paloschi and Perkins, 1988; Bogle and Perkins,
1990; Pantelides, 1988b; Piela et al., 1991). The natural ex-
tension from steady-state to dynamic process simulation led
to further fundamental contributions by Sargent and cow-
orkers to the solution of differential-algebraic equations
(DAEs) (Pantelides, 1988a; Pantelides et al., 1988). This work
was carried on by Pantelides, Paul Barton, and others, leading
to the development of other key enabling methods such as
the modeling of combined discrete-continuous processes
(Barton and Pantelides, 1994).
The PSE community has a long tradition of making fun-
damental contributions to optimization theory, which was
arguably started by Sargent. His work with Bruce Murtagh in
1973 led to one of the first nonlinear programming (NLP) al-
gorithms that could handle equality and inequality con-
straints (Sargent and Murtagh, 1973). With Ignacio
Grossmann, Sargent solved a multipurpose plant design
problem as a mixed-integer nonlinear program (MINLP)
(Grossmann and Sargent, 1979), at a time when many con-
sidered mixed-integer optimization to be hopelessly in-
efficient. Grossmann went on to have his own hugely
successful academic career, much of which was dedicated to
the development of efficient MILP/MINLP algorithms and
their application to industrial-scale PSE problems (Duran and
Grossmann, 1986). Another area in optimization that has a
particularly strong PSE presence (not to say dominance) is
global optimization, most notably represented by Nick Sa-
hinidis (Tawarmalani and Sahinidis, 2005) and Chris Floudas
(Androulakis et al., 1995) but also many others from Sargent’s
academic tree. Further extending Sargent’s legacy, his des-
cendants have also pioneered new paradigms in optimiza-
tion, e.g. generalized disjunctive programming (GDP) by
Grossmann (Grossmann, 2002) and multi-parametric pro-
gramming by Stratos Pistikopoulos (Oberdieck et al., 2016).
Sargent’s enthusiasm for optimization stems from the
many opportunities he foresaw in using it as the foundation
for creating new methods for the design and operation of
chemical processes. For instance, it led to the development
of the superstructure optimization approach, which was
pioneered by Sargent in the late 70s (Sargent and
Gaminibandara, 1976; Grossmann and Sargent, 1978a) and is
now the state-of-the-art method for process synthesis. As a
natural extension to the simulation of systems of DAEs, dy-
namic optimization was another area in which Sargent and
his students, including Pantelides, Gerald Sullivan, and
Vassilios Vassiliadis, made significant advancements
(Sargent and Sullivan, 1978; Vassiliadis et al., 1994a,b). Sar-
gent also made major contributions to process scheduling.
Together with Pantelides, Emilia Kondili, and Nilay Shah, he
published the two seminal papers on the state-task-network
(STN) model for batch scheduling (Kondili et al., 1993; Shah
et al., 1993), which was truly a breakthrough because of the
generality of the STN representation as well as the compu-
tational efficiency of the proposed MILP model.
Sargent was also one of the first to apply rigorous opti-
mization approaches to address uncertainty. In his 1978
paper with Grossmann (Grossmann and Sargent, 1978b), he
presented a two-stage stochastic programming framework
for the design of chemical plants under uncertainty, with
reference to ideas that can be seen as a precursor to the
flexibility analysis approach later proposed by Grossmann
(Halemane and Grossmann, 1983; Swaney and Grossmann,
1985). Optimization under uncertainty has indeed become a
major research direction in PSE, with the two most popular
frameworks being stochastic programming (Sahinidis, 2004)
and robust optimization (Gabrel et al., 2014), where the latter
is closely related to flexibility analysis (Zhang et al., 2016).
Finally, Sargent pioneered several methods in the areas of
process control and optimal control. He investigated optimal
stochastic control with Perkins (Perkins, 1977), who later took
 Chemical Engineering Research and Design 188 (2022) 704–713
a special interest in the integration of process design and
control (Sakizlis et al., 2004). With David Mellefont, Sargent
studied the basic problem of optimally selecting measure-
ments for process control purposes (Mellefont and Sargent,
1978). He also developed one of the first self-tuning control
schemes with B. Erik Ydstie (Ydstie et al., 1985), who went on
to become a leader in the area of adaptive control.
Sargent’s accomplishments and vision remain an in-
spiration for the PSE community, and his tremendous impact
on the field is distinctly reflected in his ever-expanding
academic tree. Much of his work and extensions thereof have
ultimately been implemented in commercial tools and
practical applications, most notably through the gPROMS
process modeling suite. Sargent’s legacy also lives on
through the Centre for Process Systems Engineering (CPSE,
recently renamed The Sargent Centre for Process Systems
Engineering), which he founded in 1989. The CPSE is a multi-
institutional research center that has been extremely suc-
cessful at bringing together experts with different back-
grounds to tackle systems problems in various application
areas, truly in the spirit of Sargent’s vision of an inter-
disciplinary approach to PSE.
4. The current state and trends in PSE
The previous sections highlight how the foundations of what
we now refer to as PSE were laid in the pioneering work of
Amundson, Aris, and Sargent. The field has evolved con-
siderably since then. While earlier works mainly addressed
problems at the process unit and plant levels, the scope of
PSE has expanded to both larger and smaller scales, now
encompassing the entire spectrum from the molecular (Gani,
2004; Struebing et al., 2013) to the enterprise (Grossmann,
2005) level. These developments naturally motivated the in-
tegration of multiple decision-making levels, which has been
a major driver for progress in PSE (Maravelias and Sung, 2009;
Baldea and Harjunkoski, 2014; Pistikopoulos and Diangelakis,
2016; Daoutidis et al., 2018; Kleinekorte et al., 2020). Similarly,
PSE methods have been applied to a much broader set of
process industries beyond chemicals and petrochemicals,
now also covering energy, steel, pharmaceuticals, food,
consumer products, and others. The most fundamental
change in our view, however, is that process control and
optimization now have a distinct intellectual and scientific
identity within the chemical engineering discipline. The
community, of course, continues to be open to adopting ad-
vancements in control and optimization theory and applying
them to chemical processes, but developments in the
methods themselves have also been abundant in the last few
decades. Many of them are described at length in recent re-
views and perspectives, especially on the optimization side
(Biegler and Grossmann, 2004; Grossmann and Biegler, 2004;
Grossmann and Harjunkoski, 2019), which includes topics
such as nonlinear optimization (Biegler, 2010), MINLP and
GDP (Grossmann and Trespalacios, 2013), global optimization
(Floudas and Gounaris, 2009), multi-parametric program-
ming (Pistikopoulos et al., 2020), bilevel optimization
(Kleniati and Adjiman, 2014), derivative-free optimization
(Rios and Sahinidis, 2013; Boukouvala et al., 2016), and opti-
mization under uncertainty (Grossmann et al., 2016). Ex-
amples on the control side include the topics of robust
control (Morari and Zafiriou, 1989), differential geometric
control (Kravaris and Kantor, 1990a,b), control of differential
algebraic systems (Kumar and Daoutidis, 1999; Biegler et al.,
707
2012), passivity-based control (Bao and Lee, 2007), model
predictive control (Mayne et al., 2000; Zavala and Biegler,
2009; Rawlings et al., 2020), control of distributed parameter
systems (Christofides and Daoutidis, 1997), control of hybrid
systems (Christofides and El-Farra, 2005; Borreli et al., 2017),
networked control (Christofides et al., 2007; Baldea and
Daoutidis, 2011), fault detection and diagnosis (Russell et al.,
2012), multi-parametric control (Bemporad et al., 2002;
Pistikopoulos et al., 2012) and others. These references show
the influence that PSE researchers have had not only on
applications but also in advancing theoretical concepts and
methods in optimization and control.
The evolution and future of PSE invariably has to be
viewed in the context of the evolution of the chemical en-
gineering discipline at large, since (at least in the U.S.) PSE
groups are part of chemical engineering departments. The
Minnesota (and Wisconsin) model of adopting mathematical
tools for the systematic analysis, design, optimization, and
control of chemical engineering (largely petrochemical) pro-
cesses, which dominated the discipline for at least two dec-
ades after the 60s, has been gradually replaced by a rapid
expansion of materials science and the chemical and biolo-
gical sciences which are now at the heart of discovery of new
products and processes. Many in our field feel that this has
led to a decline in the role and visibility of PSE in the broader
context of the discipline. We take a more optimistic view
about both the present and the future. While an emphasis on
molecular and atomic scale phenomena is inevitable and not
likely to subside, systems engineering tools are critical for
bridging these phenomena with innovative products and
optimized processes. In other words, they are critical for
translating scientific advances to technological advances. For
this reason, their value as enabling technologies will con-
tinue to rise.
The recent publication “New Directions for Chemical
Engineering” by the National Academies Press (National
Academies of Sciences, Engineering, and Medicine., 2022)
provides numerous recommendations for important future
research directions that directly involve systems engineering
tasks. Decarbonization of energy systems, applications of
systems engineering to medicine and health, sustainable
engineering solutions for food and water, systems-level
thinking for the production and end-of-life considerations of
materials such as plastics (more generally, the concept of
circular economy), flexible manufacturing (process in-
tensification and distributed manufacturing paradigms), and
the development of data science and computational tools for
solving complex problems are prominently featured as key
research priorities for the next several years. This looks to us
as a major opportunity for a new renaissance of systems
engineering applications in chemical engineering.
Of course, maintaining a distinct scientific identity will be
harder if applications are overly emphasized and theory
takes a second seat. Theoretical advancements, through ab-
straction and generalization, lend themselves to contribu-
tions of lasting value and provide a path for addressing
complexity, which is a key feature of the problems in our
field, and advancing the intellectual identity of the field. We
stress, however, the importance of theory motivated by and
relevant to chemical engineering problems. Not making this
connection can have the opposite effect.
For PSE research to achieve a broader impact, it often re-
quires the implementation of the proposed models or
methods as computational tools that can be readily used by
708 Chemical Engineering Research and Design 188 (2022) 704–713
other researchers and practitioners. Traditionally, these tools
have mainly been process simulators and optimization sol-
vers, whose implementations are daunting, long-term en-
deavors and have hence been limited to a small number of
companies and research groups. This has changed in recent
years. There has been a growing trend in developing, along
with the research, software packages that are often released
as open-source code. This development is to a large extent
enabled by efficient high-level programming languages, such
as Python and Julia, and their large libraries of available
packages for, for example, linear algebra, scientific com-
puting, and machine learning. Another important factor is
the emergence of optimization modeling environments im-
plemented in those languages, most notably Pyomo (Hart
et al., 2017) and JuMP (Dunning et al., 2017). All this together
has enabled the fast implementation of new PSE tools and
their incorporation into end-to-end solutions.
Another sign of health for the field is that most of the top
30 (according to the U.S. News and World Report) chemical
engineering departments in the U.S. have one or more fa-
culty in the systems area, many of them being very recent
hires. The same holds true for major European universities
where control and optimization groups are well represented.
Data science is a domain of particular promise for the PSE
community. Chemical engineering is witnessing a tre-
mendous push toward automation and digitalization, which
are considered the main drivers in the “Fourth Industrial
Revolution” currently underway. Chemical, materials, and
biotechnology companies are actively pursuing the adoption
of Machine Learning (ML) and Artificial Intelligence (AI) to
develop innovative products and to optimize day-to-day op-
erations. Of course, ML/AI in PSE is not new (although it was
not emphasized in Amundson’s, Aris’, and Sargent’s work).
Westerberg, Stephanopoulos, Venkat Venkatasubramanian,
and others explored AI in the context of creating expert sys-
tems that can perform chemical engineering tasks in the 80s
and 90s (Venkatasubramanian, 2019). Traditionally, ML
methods have been primarily applied in process monitoring
and diagnosis (Qin, 2012) and surrogate modeling (Bhosekar
and Ierapetritou, 2018). It was not until recently that ML has
gained much broader attention from the PSE community,
mainly due to the high-profile successes in deep learning (e.g.
AlphaGo) enabled by modern advanced computing, improved
algorithms, and the availability of huge amounts of data (Lee
et al., 2018). However, these successes do not directly translate
to science and engineering disciplines, and there are several
impediments that are slowing down ML/AI’s adoption in
chemical engineering in particular. For example, the available
data in typical industrial applications are highly hetero-
geneous and complex, which makes the adoption of existing
statistical learning methods challenging. In addition, due to
the complexity of the underlying physico-chemical phe-
nomena in chemical, biological, and materials processing, the
design and exploration spaces can be vast, and the descriptors
needed to search these spaces and find optimal solutions are
typically not clear. These are and will continue to be im-
portant research challenges where our community can play
an important role (see e.g. the recent special AI issue of the
AIChE Journal (Daoutidis and Venkatasubramanian, 2022)).
From industry’s perspective, these technical challenges
are exacerbated by the lack of data-science-literate chemical
engineers who can bridge the gap between available
methods and industry needs and lead the way to adoption
and full value attainment. Undergraduate programs in
chemical engineering do not currently integrate data science
in their curriculum in any systematic fashion. The same can
be said about most other engineering disciplines, as well as
physics, chemistry, and biology. At the same time, chemical,
biotechnology, and materials companies do not view hiring
computer and data scientists as the solution to this problem
given the significant time required to integrate them into
industrial operational roles. This creates a need to train data-
science-literate chemical engineers who will implement and
advance AI and ML technologies in industrial practice. This is
an educational opportunity that our community should
embrace and should play a leading role in addressing. The
Department of Chemical Engineering and Materials Science
at Minnesota has recently launched a new degree program
that aims to bridge this gap between disciplinary expertise in
chemical engineering and data and computational science
expertise. It is a new M.S. in Data Science for Chemical
Engineering and Materials Science (https://cse.umn.edu/
cems/ms-data-science), developed in coordination with the
Department of Computer Science and Engineering and the
School of Statistics at Minnesota. The program core (six
courses) provides fundamental knowledge of statistical and
data analysis, machine learning, and optimization, as well as
their application in chemical, biological, and materials sci-
ence and engineering problems. Elective courses (four
courses) allow students to specialize in artificial intelligence,
high-performance computing, systems engineering, auto-
mation and robotics, or data analytics, depending on their
specific interests and needs. Students have the option to
complete a capstone project under the supervision of CEMS
faculty possibly in collaboration with faculty from other de-
partments or industry advisors. A related in spirit program is
a fully online Graduate Certificate in Data Science for the
Chemical Industry offered by Georgia Tech (https://www.
chbe.gatech.edu/data-science-certificate) which combines
two courses related to data science from the School of
Chemical and Biomolecular Engineering and two courses
from their M.S. in Analytics degree program.
5. Prospective research themes
Looking ahead, increased societal emphasis on sustainability
and supply chain uncertainty will frame technology needs
and future research in PSE. The optimization, control, and
identification of large-scale, complex systems will continue
to be a major challenge. Systems thinking, the hallmark of
PSE, will become increasingly important and further propel
the trend of integrating decision making across multiple
spatio-temporal scales and considering multiple aspects, e.g.
both techno-economic and environmental assessment. Data
science in PSE is evolving rapidly; however, although there
have been an increasing number of fundamental contribu-
tions in this area, we are still for the most part in the phase of
experimenting with various existing ML methods applied to
chemical engineering problems. Yet it is certainly con-
ceivable that over time, similar to optimization and control, a
distinct scientific identity gets established for data science
within chemical engineering.
In this section, we outline a few emerging research
themes in PSE that, in our view, could further push the
frontiers of our field. Naturally, this list is highly biased and
most certainly incomplete. We are by no means trying to be
comprehensive but rather want to use this opportunity to
stimulate further discussions that can eventually lead to
 Chemical Engineering Research and Design 188 (2022) 704–713
more concrete, promising future research directions. Also
note that these research themes are not application-specific
as they address general process systems challenges.
5.1. Data-driven decision making
Typically, the purpose of a data-driven method is to perform
one of the following three tasks: prediction, discovery, and
decision making. Most existing methods focus on the first
two, where there has been a recent surge of interest from the
scientific community that aims to discover patterns and re-
lationships in (both experimental and computational) data
and create predictive models for inverse design. Decision
making is much more on the mind of the PSE community;
hence, much of the development of data-driven methods for
decision making is taking place in our field. While prediction,
discovery, and decision making are typically addressed se-
parately, they are obviously closely related. For instance,
predictive data-driven models are routinely incorporated
into optimization models, and the design of experiments for
expedited discovery can be formulated as a black-box opti-
mization problem, motivating the use of methods such as
Bayesian optimization. One may also argue that the goal of
prediction and discovery ultimately is to inform actions, i.e.
decisions, which inspires a tighter integration of these tasks.
One example is the idea of replacing the traditional pre-
dict-then-optimize framework with an integrated predict-and-
optimize approach (Elmachtoub and Grigas, 2022), which al-
lows one to directly minimize the decision error when
training the predictive model. In process control, we will
need to address key questions around the role of data in
learning dynamic models and/or extracting control-relevant
information, system identification in closed-loop, as well as
stability, performance, and robustness within a data-driven
control framework. The integration of discovery and decision
making could potentially lead to accelerated development
and deployment of new technologies. Conceptually, this re-
quires a sequential optimization framework that in-
corporates active learning that optimally balances
exploration and exploitation. Theoretical frameworks that
address this problem do exist, e.g. in the schemes of dual
control (Heirung et al., 2017), optimization under endogenous
uncertainty (Vayanos et al., 2011), and online learning and
optimization (Shalev-Shwartz et al., 2012). However, these
ideas have not been widely studied in PSE. Significant re-
search efforts will be needed to improve the computational
tractability of these methods, and it remains to be seen
whether they can be meaningfully applied to realistic in-
dustrial processes.
5.2. Multi-agent systems
Systems involving multiple decision makers (or agents) have
been studied in the PSE literature, but rather sporadically.
They are now becoming increasingly relevant for several
reasons: (i) Macro-economic and enterprise-level analyses of
energy systems often involve many self-interested agents;
models that assume the presence of a central decision maker
who can dictate all actions fail to provide implementable
solutions. (ii) Companies would like to make decisions that
account for the behavior of their competitors and customers.
(iii) Future process and energy networks will require more
effective coordination between the participating agents for
maximum flexibility and efficiency. (iv) Decisions in business
709
and manufacturing operations are often made using a com-
bination of automation and human input, where the human
operator has a certain level of autonomy; optimization with
such human decision making in the loop can be a challen-
ging task. (v) The optimization and control of large-scale in-
tegrated systems and the “Internet of Things” motivate the
creation of distributed systems, which requires coordination
with each subsystem treated as a local agent. To address
these problems, we will need to adopt and advance ap-
proaches from game theory, market design, network theory,
and distributed optimization as well as develop methods that
can handle (maybe learn) unknown decision-making me-
chanisms. These methods could also be extended to study
emergent phenomena in biological and other autonomous or
self-organizing multi-agent systems.
5.3. Advanced computing for optimization
Decomposition methods and high-performance computing
(HPC) have been major enablers of large-scale optimization
as the combination of them can lead to significant reductions
in solution time through parallel computation. HPC capa-
cities continue to grow. In 2022, Frontier, the world’s first
public exascale computer, went online, marking a major
milestone in HPC. To leverage new computing architectures,
we may have to adapt the implementation of existing or
develop entirely new solution algorithms. For example, one
significant change is that future HPCs are expected to have
many if not only GPUs instead of CPUs. However, most ex-
isting decomposition algorithms run on CPUs; hence, to
leverage new HPC architectures, extensions or new algo-
rithms need to be developed that can run efficiently on GPUs.
Also, not every part of current optimization algorithms is
parallelizable; hence, the development of new decomposi-
tion schemes will continue to be an important research di-
rection.
Quantum computing is another exciting topic that has
received considerable attention in recent years. Optimization
has been identified as an area in which quantum computers
could potentially outperform classical computers (Bernal
et al., 2022). However, research here is still in its infancy, and
it is unclear at this point whether quantum computing will
have a big impact in optimization. Current efforts focus on
finding optimization problems that can be reformulated so
that they can be efficiently solved using quantum computers.
The integration of quantum methods with traditional opti-
mization-based platforms is also being explored. We will see
what the future holds in terms of new innovations in this
emerging research area.
5.4. Interpretability and explainability
Over the last decades, the PSE community has developed
sophisticated methods and algorithms to solve highly com-
plex problems in control and optimization; yet many of those
methods have not found broader acceptance in industry. We
are also observing a recent trend in the academic literature
toward performing systems-level analyses that only require
the use of established methods and relatively simple models,
especially when it comes to, paradoxically, publications in
high-impact-factor journals. On the one hand, this could
indicate that the technology has reached a level of maturity
such that most relevant problems can now be addressed
using off-the-shelf tools; a prime example for such a
710 Chemical Engineering Research and Design 188 (2022) 704–713
technology is mixed-integer linear programming. On the
other hand, it begs the question whether the more sophis-
ticated, less used methods are only the result of some in-
tellectual exercise and not really relevant in practice. We
think that the answer to this question is, in most cases, a
resounding no. However, one key issue seems to be that of-
tentimes our ability to solve complex problems has outpaced
our ability to interpret the solutions. A good example is sto-
chastic programming. Despite the tremendous advances that
the optimization community has made in terms of solving
increasingly large and intricate stochastic programs, it is
seldom used in practical applications. A commonly reported
reason is that users do not trust the stochastic programming
solutions as they are difficult to understand. When we need
to draw insights from the solutions, as it is usually the case
in science and engineering, being able to interpret the results
is crucial. There need to be greater efforts in developing
methods that can help explain the solutions from complex
decision-making models. This is in a similar spirit to re-
search in explainable AI (Arrieta et al., 2020), where methods
are developed to explain the predictions from black-box
machine learning models. Models in PSE are usually not
black boxes, but their solutions can still be difficult to un-
derstand due to their scale and complexity.
6. Closing thoughts
The term “process systems engineering” was coined by Roger
Sargent and Takeichiro Takamatsu on the occasion of the
first International Symposium on PSE in Kyoto in 1982. At
present, the term “engineering” carries a practical connota-
tion that is often perceived as being at odds with the scien-
tific basis underlying most engineering fields. In addition, as
was discussed in this article, the field encompassing process
modeling, design, control, optimization, operations, etc. has
developed its own scientific identity over the years, firmly
rooted in mathematics and computer science. We posit (with
some hesitation of course) that it may be time for our com-
munity to rethink its all-encompassing name. We propose
the term “process systems science and technology” as one
that captures more accurately and inclusively the rich in-
tellectual content of the field, the development of software
tools accompanying the fundamental methods which has
proliferated in recent years, and its critical role in enabling
technological transitions in the years to come.
Declaration of Competing Interest
The authors declare that they have no known competing fi-
nancial interests or personal relationships that could have
appeared to influence the work reported in this paper.
References
Acrivos, A., Amundson, N.R., 1953. Solution of transient stage-
wise operations on an analog computer. Ind. Eng. Chem. 45,
467–471.
Androulakis, I.P., Maranas, C.D., Floudas, C.A., 1995. α bb: a global
optimization method for general constrained nonconvex
problems. J. Glob. Optim. 7, 337–363.
Aris, R., Amundson, N.R., 1958a. An analysis of chemical reactor
stability and control—I: the possibility of local control, with
perfect or imperfect control mechanisms. Chem. Eng. Sci. 7,
121–131.
Aris, R., Amundson, N.R., 1958b. An analysis of chemical reactor
stability and control—II: the evolution of proportional control.
Chem. Eng. Sci. 7, 132–147.
Aris, R., Amundson, N.R., 1958c. An analysis of chemical reactor
stability and control—III: the principles of programming re-
actor calculations. Some extensions. Chem. Eng. Sci. 7,
148–155.
Aris, R., 1957. Stability of some chemical systems under control.
Chem. Eng. Prog.
Aris, R., 1960a. Studies in optimization—I: the optimum design of
adiabatic reactors with several beds. Chem. Eng. Sci. 12,
243–252.
Aris, R., 1960b. Studies in optimization—II: optimum temperature
gradients in tubular reactors. Chem. Eng. Sci. 13, 18–29.
Aris, R., 1960c. Studies in optimization—III: the optimum oper-
ating conditions in sequences of stirred tank reactors. Chem.
Eng. Sci. 13, 75–81.
Aris, R., 1961. Studies in optimization—IV: the optimum condi-
tions for a single reaction. Chem. Eng. Sci. 13, 197–206.
Aris, R., 1999. Mathematical modeling: a chemical engineeras
perspective. Elsevier.
Aris, R., 2000. The Optimal Design of Chemical Reactors A Study
in Dynamic Programming. Elsevier.
Arrieta, A.B., Díaz-Rodríguez, N., DelSer, J., Bennetot, A., Tabik, S.,
Barbado, A., García, S., Gil-López, S., Molina, D., Benjamins, R.,
et al., 2020. Explainable artificial intelligence (xai): Concepts,
taxonomies, opportunities and challenges toward responsible
ai. Inf. Fusion 58, 82–115.
Baldea, M., Daoutidis, P., 2011. Dynamics and Nonlinear Control
of Integrated Process Systems. Chemical Engineering Series.
Cambridge University Press.
Baldea, M., Harjunkoski, I., 2014. Integrated production sche-
duling and process control: a systematic review. Comput.
Chem. Eng. 71, 377–390.
Bao, J., Lee, P., 2007. Process Control: The Passive Systems
Approach. Advances in Industrial Control. Springer.
Barton, P.I., Pantelides, C.C., 1994. Modeling of combined discrete/
continuous processes. AIChE J. 40, 966–979.
Bemporad, A., Morari, M., Dua, V., Pistikopoulos, E., 2002. The
explicit linear quadratic regulator for constrained systems.
Automatica 38, 3–20.
Bernal, D.E., Ajagekar, A., Harwood, S.M., Stober, S.T., Trenev, D.,
You, F., 2022. Perspectives of quantum computing for che-
mical engineering. AIChE J. 68, e17651.
Bhosekar, A., Ierapetritou, M., 2018. Advances in surrogate based
modeling, feasibility analysis, and optimization: a review.
Comput. Chem. Eng. 108, 250–267.
Biegler, L.T., Grossmann, I.E., 2004. Retrospective on optimiza-
tion. Comput. Chem. Eng. 28, 1169–1192.
Biegler, L.T., Campbell, S.L., Mehrmanna, V., 2012. Control and
Optimization with Differential-Algebraic Constraints.
Advances in Design and Control. SIAM.
Biegler, L.T., 2010. Nonlinear Programming: Concepts,
Algorithms, and Applications to Chemical Processes. SIAM.
Bilous, O., Amundson, N.R., 1955. Chemical reactor stability and
sensitivity. AIChE J. 1, 513–522.
Bilous, O., Amundson, N.R., 1956. Chemical reactor stability and
sensitivity: Ii. effect of parameters on sensitivity of empty
tubular reactors. AIChE J. 2, 117–126.
Bogle, I., Perkins, J., 1990. A new sparsity preserving quasi-
newton update for solving nonlinear equations. SIAM J. Sci.
Stat. Comput. 11, 621–630.
Borreli, F., Bemporad, A., Morari, M., 2017. Predictive Control for
Linear and Hybrid Systems. Cambridge University Press.
Boukouvala, F., Misener, R., Floudas, C.A., 2016. Global optimi-
zation advances in mixed-integer nonlinear programming,
minlp, and constrained derivative-free optimization, cdfo.
Eur. J. Oper. Res. 252, 701–727.
Chien, H.-y., Aris, R., 1964a. An adaptive control of the batch
reactor—I: Identification of kinetics. Automatica 2, 41–57.
Chien, H.-y., Aris, R., 1964b. The adaptive control of a batch
reactor—II: Optimal path control. Automatica 2, 59–71.
 Chemical Engineering Research and Design 188 (2022) 704–713
Christofides, P., Daoutidis, P., 1997. Finite dimensional control of
parabolic pde systems using approximate inertial manifolds. J.
Math. Anal. Appl. 216, 398–420.
Christofides, P., El-Farra, N.H., 2005. Control of Nonlinear and
Hybrid Process Systems. Lecture Notes in Control and
Information Sciences. Springer.
Christofides, P., Liu, J., de La Pena, D.M., 2007. Networked and
Distributed Predictive Control. Advances in Industrial Control.
Springer.
Daoutidis, P., Venkatasubramanian, V., 2022. AI in Chemical
Engineering, volume 68 of (Eds.). AIChE Journal.
Daoutidis, P., Lee, J.H., Harjunkoski, I., Skogestad, S., Baldea, M.,
Georgakis, C., 2018. Integrating operations and control: a
perspective and roadmap for future research. Comput. Chem.
Eng. 115, 179–184.
Doherty, M.F., Grossmann, I.E., Pantelides, C.C., 2016. A tribute to
professor roger sargent: Intellectual leader of process systems
engineering. AIChE J. 62, 2951–2958.
Dunning, I., Huchette, J., Lubin, M., 2017. Jump: A modeling lan-
guage for mathematical optimization. SIAM Rev. 59, 295–320.
Duran, M.A., Grossmann, I.E., 1986. An outer-approximation al-
gorithm for a class of mixed-integer nonlinear programs.
Math. Program. 36, 307–339.
Edgar, T., Vermeychuk, J.G., Lapidus, L., 1973. The linear-quad-
ratic control problem: a review of theory and practice. Chem.
Eng. Commun. 1, 57–76.
Elmachtoub, A.N., Grigas, P., 2022. Smart “predict, then optimize.
Manag. Sci. 68, 9–26.
Floudas, C.A., Gounaris, C.E., 2009. A review of recent advances in
global optimization. J. Glob. Optim. 45, 3–38.
Gabrel, V., Murat, C., Thiele, A., 2014. Recent advances in robust
optimization: An overview. Eur. J. Oper. Res. 235, 471–483.
Gani, R., 2004. Chemical product design: challenges and oppor-
tunities. Comput. Chem. Eng. 28, 2441–2457.
Georgakis, N.R.A.C., Aris, R., 1977a. Studies in the control of
tubular reactors-i general considerations. Chem. Eng. Sci. 32,
1359–1369.
Georgakis, N.R.A.C., Aris, R., 1977b. Studies in the control of
tubular reactors—ii stabilization by modal control. Chem. Eng.
Sci. 32, 1371–1379.
Goldstein, R., Amundson, N.R., 1965. An analysis of chemical
reactor stability and control—Xa: polymerization models in
two immiscible phases in physical equilibrium. Chem. Eng.
Sci. 20, 195–236.
Grethlein, H., Lapidus, L., 1963. Time optimal control of nonlinear
systems with constraints. AIChE J. 9, 230–239.
Grossmann, I.E., Biegler, L.T., 2004. Part ii. future perspective on
optimization. Comput. Chem. Eng. 28, 1193–1218.
Grossmann, I.E., Harjunkoski, I., 2019. Process systems en-
gineering: academic and industrial perspectives. Comput.
Chem. Eng. 126, 474–484.
Grossmann, I.E., Sargent, R., 1978a. Optimum design of heat ex-
changer networks. Comput. Chem. Eng. 2, 1–7.
Grossmann, I.E., Sargent, R., 1978b. Optimum design of chemical
plants with uncertain parameters. AICHE J. 24, 1021–1028.
Grossmann, I.E., Sargent, R.W., 1979. Optimum design of multi-
purpose chemical plants. Ind. Eng. Chem. Process Des. Dev.
18, 343–348.
Grossmann, I.E., Trespalacios, F., 2013. Systematic modeling of
discrete-continuous optimization models through generalized
disjunctive programming. AIChE J. 59, 3276–3295.
Grossmann, I.E., Westerberg, A.W., 2000. Research challenges in
process systems engineering. AIChE J. 46, 1700–1703.
Grossmann, I.E., Apap, R.M., Calfa, B.A., García-Herreros, P.,
Zhang, Q., 2016. Recent advances in mathematical program-
ming techniques for the optimization of process systems
under uncertainty. Comput. Chem. Eng. 91, 3–14.
Grossmann, I.E., 2002. Review of nonlinear mixed-integer and
disjunctive programming techniques. Optim. Eng. 3, 227–252.
Grossmann, I.E., 2005. Enterprise-wide optimization: a new
frontier in process systems engineering. AIChE J. 51,
1846–1857.
711
Halemane, K.P., Grossmann, I.E., 1983. Optimal process design
under uncertainty. AIChE J. 29, 425–433.
Hart, W.E., Laird, C.D., Watson, J.-P., Woodruff, D.L., Hackebeil,
G.A., Nicholson, B.L., Siirola, J.D., et al., 2017. Pyomo-
Optimization Modeling in Python. volume 67. Springer.
Heirung, T.A.N., Ydstie, B.E., Foss, B., 2017. Dual adaptive model
predictive control. Automatica 80, 340–348.
Jones, C., Johnson, E., Lapidus, L., Wilhelm, R., 1963. Design of
optimum dynamic control systems for nonlinear processes.
Ind. Eng. Chem. Fundam. 2, 81–89.
Kleinekorte, J., Fleitmann, L., Bachmann, M., Kätelhön, A.,
Barbosa-Póvoa, A., vonderAssen, N., Bardow, A., 2020. Life
cycle assessment for the design of chemical processes, pro-
ducts, and supply chains,Annu. Rev. Chem. Biomol. Eng. 11,
203–233.
Kleniati, P.-M., Adjiman, C.S., 2014. Branch-and-sandwich: a de-
terministic global optimization algorithm for optimistic bi-
level programming problems. part i: Theoretical development.
J. Glob. Optim. 60, 425–458.
Kondili, E., Pantelides, C.C., Sargent, R.W., 1993. A general algo-
rithm for short-term scheduling of batch operations—i. milp
formulation. Comput. Chem. Eng. 17, 211–227.
Kravaris, C., Kantor, J.C., 1990a. Geometric methods for nonlinear
process control. 1 background. Ind. Eng. Chem. Res. 29,
2295–2310.
Kravaris, C., Kantor, J.C., 1990b. Geometric methods for nonlinear
process control 2. controller synthesis. Ind. Eng. Chem. Res.
29, 2310–2323.
Kumar, A., Daoutidis, P., 1999. Control of Nonlinear Differential
Algebraic Equation Systems, Research Notes in Mathematics.
Chapman & Hall CRC.
Lapidus, L., Luus, R., 1967. The control of nonlinear systems. part
i: Direct search on the performance index. AIChE J. 13,
101–108.
Lapidus, E., Shapiro, L., Stillman, R.E., 1961. Optimization of
process performance. AIChE J. 7, 288–294.
Lee, J.H., Shin, J., Realff, M.J., 2018. Machine learning: Overview of
the recent progresses and implications for the process sys-
tems engineering field. Comput. Chem. Eng. 114, 111–121.
Liu, S.-l., Amundson, N.R., 1961. Analysis of polymerization ki-
netics and the use of a digital computer. Rubber Chem.
Technol. 34, 995–1133.
Luss, D., Amundson, N.R., 1967. An analysis of chemical reactor
stability and control—XIII segregated two phase systems.
Chem. Eng. Sci. 22, 267–284.
Maravelias, C.T., Sung, C., 2009. Integration of production plan-
ning and scheduling: Overview, challenges and opportunities.
Comput. Chem. Eng. 33, 1919–1930.
Mayne, D., Rawlings, J., Rao, C., Scokaert, P., 2000. Constrained
model predictive control: Stability and optimality. Automatica
36, 789–814.
Mellefont, D., Sargent, R., 1978. Selection of measurements for
optimal feedback control. Ind. Eng. Chem. Process Des. Dev.
17, 549–552.
Morari, M., Zafiriou, E., 1989. Robust Process Control. Prentice
Hall.
National Academies of Sciences, Engineering, and Medicine.,
2022. New Directions for Chemical Engineering. The National
Academies Press, Washington, DC.
Nemanic, D., Tierney, J., Aris, R., Amundson, N., 1959. An analysis
of chemical reactor stability and control—IV.: Mixed deriva-
tive and proportional control. Chem. Eng. Sci. 11, 199–206.
Oberdieck, R., Diangelakis, N.A., Nascu, I., Papathanasiou, M.M.,
Sun, M., Avraamidou, S., Pistikopoulos, E.N., 2016. On multi-
parametric programming and its applications in process sys-
tems engineering. Chem. Eng. Res. Des. 116, 61–82.
Paloschi, J., Perkins, J., 1988. An implementation of quasi-newton
methods for solving sets of nonlinear equations. Comput.
Chem. Eng. 12, 767–776.
Pantelides, C., Gritsis, D., Morison, K., Sargent, R., 1988. The
mathematical modelling of transient systems using differ-
ential-algebraic equations. Comput. Chem. Eng. 12, 449–454.
712 Chemical Engineering Research and Design 188 (2022) 704–713
Pantelides, C.C., 1988a. The consistent initialization of differ-
ential-algebraic systems. SIAM J. Sci. Stat. Comput. 9, 213–231.
Pantelides, C.C., 1988b. Speedup—recent advances in process si-
mulation. Comput. Chem. Eng. 12, 745–755.
Perkins, J.D., 1977. Optimal stochastic control of continuous
processes: some approximations applicable to chemical en-
gineering problems, Ph.D. thesis, Imperial College London
(University of London).
Perkins, J.D., Sargent, R., 1982. Speedup: A computer program for
steady-state and dynamic simulation and design of chemical
processes. AIChE Symposium Series.
Pho, T., Lapidus, L., 1973. Topics in computer-aided design: Part i.
an optimum tearing algorithm for recycle systems. AIChE J.
19, 1170–1181.
Piela, P.C., Epperly, T.G., Westerberg, K.M., Westerberg, A.W.,
1991. Ascend: An object-oriented computer environment for
modeling and analysis: The modeling language. Comput.
Chem. Eng. 15, 53–72.
Pistikopoulos, E.N., Diangelakis, N.A., 2016. Towards the in-
tegration of process design, control and scheduling: Are we
getting closer? Comput. Chem. Eng. 91, 85–92.
Pistikopoulos, E.N., Georgiadis, M.C., Dua, V., 2012. Multi-para-
metric programming: theory, algorithms and applications.
Advances in Industrial Control. Wiley-vch.
Pistikopoulos, E.N., Diangelakis, N.A., Oberdieck, R., 2020. Multi-
parametric Optimization and Control. John Wiley & Sons.
Pistikopoulos, E.N., Barbosa-Povoa, A., Lee, J.H., Misener, R.,
Mitsos, A., Reklaitis, G.V., Venkatasubramanian, V., You, F.,
Gani, R., 2021. Process systems engineering–the generation
next? Comput. Chem. Eng. 147, 107252.
Qin, S.J., 2012. Survey on data-driven industrial process mon-
itoring and diagnosis. Annu. Rev. Control 36, 220–234.
Ramkrishna, D., Fredrickson, A., Tsuchiya, H., 1967. Dynamics of
microbial propagation: models considering inhibitors and
variable cell composition. Biotechnol. Bioeng. 9, 129–170.
Ramkrishna, D., 2013. The neal amundson era. rapid evolution of
chemical engineering science. AIChE J. 59, 3147–3157.
Rawlings, J.B., Mayne, D.Q., Diehl, M., 2020. Model Predictive
Control: Theory, Computation and Design. Nobb Hill.
Ray, W.H., Aris, R., 1965. An adaptive control of the batch
reactor—III: Simplified parameter estimation. Automatica 3,
53–71.
Rios, L.M., Sahinidis, N.V., 2013. Derivative-free optimization: a
review of algorithms and comparison of software im-
plementations. J. Glob. Optim. 56, 1247–1293.
Rudd, D.F., Aris, R., Amundson, N.R., 1961. A study of iterative
optimization. AIChE J. 7, 376–384.
Rudd, D., 1962a. On design policies for the optimal use of limited
resources. Chem. Eng. Sci. 17, 609–617.
Rudd, D., 1962b. Reliability theory in chemical system design. Ind.
Eng. Chem. Fundam. 1, 138–143.
Russell, E., Braatz, R., Chiang, L., 2012. Data-Driven Methods for
Fault Detection and Diagnosis. Advances in Industrial Control.
Springer.
Sahinidis, N.V., 2004. Optimization under uncertainty: state-of-
the-art and opportunities. Comput. Chem. Eng. 28, 971–983.
Sakizlis, V., Perkins, J.D., Pistikopoulos, E.N., 2004. Recent ad-
vances in optimization-based simultaneous process and
control design. Comput. Chem. Eng. 28, 2069–2086.
Sargent, R., Gaminibandara, K., 1976. Optimum design of plate
distillation columns, in: Optimization in Action.
Sargent, R., Murtagh, B.A., 1973. Projection methods for non-
linear programming. Math. Program. 4, 245–268.
Sargent, R., Sullivan, G., 1978. The development of an efficient
optimal control package. In: Optimization Techniques.
Springer, pp. 158–168 (pp).
Sargent, R., Westerberg, A., 1964. Speed-up in chemical en-
gineering design. Trans. Inst. Chem. Eng. 42, 190–197.
Sargent, R., 1958. Applications of an electronic digital computer
in the design of low temperature plant. Trans. Inst. Chem.
Eng. 36, 201–214.
Sargent, R., 1967. Integrated design and optimization of pro-
cesses. Chem. Eng. Prog. 63, 71-+.
Sargent, R., 1978. The decomposition of systems of procedures
and algebraic equations. In: Numerical Analysis. Springer, pp.
158–178 (pp).
Sargent, R., 1980. A review of methods for solving nonlinear al-
gebraic equations. Found. Comput. Aided Chem. Process
Des. 1.
Schindler, R., Aris, R., 1967a. Studies in optimization—VIII
questing control of a stirred tank reactor. Chem. Eng. Sci. 22,
319–336.
Schindler, R., Aris, R., 1967b. Studies in optimization—IX the
questing control of a two phase reactor. Chem. Eng. Sci. 22,
337–344.
Schmitz, R., Amundson, N., 1963a. An analysis of chemical re-
actor stability and control—VI: two-phase chemical reacting
systems with heat and mass transfer resistances. Chem. Eng.
Sci. 18, 415–445.
Schmitz, R., Amundson, N.R., 1963b. An analysis of chemical re-
actor stability and control—Va two-phase systems in physical
equilibrium—1. Chem. Eng. Sci. 18, 265–289.
Schmitz, R., Amundson, N., 1963c. An analysis of chemical re-
actor stability and control—Vb: two-phase gas—liquid and
concentrated liquid—liquid reacting systems in physical
equilibrium—2. Chem. Eng. Sci. 18, 391–414.
Schmitz, R., Amundson, N., 1963d. An analysis of chemical re-
actor stability and control—VI: two-phase chemical reacting
systems with heat and mass transfer resistances. Chem. Eng.
Sci. 18, 415–445.
Schmitz, R., Amundson, N., 1963e. An analysis of chemical re-
actor stability and control—VII: Two-phase chemical reacting
systems with fast reactions. Chem. Eng. Sci. 18, 447–456.
Seinfeld, J., Lapidus, L., 1968. Computational aspects of the op-
timal control of distributed-parameter systems. Chem. Eng.
Sci. 23, 1461–1483.
Shah, N., Pantelides, C., Sargent, R., 1993. A general algorithm for
short-term scheduling of batch operations—ii. computational
issues. Comput. Chem. Eng. 17, 229–244.
Shalev-Shwartz, S., et al., 2012. Online learning and online
convex optimization. Found. Trends® Mach. Learn. 4, 107–194.
Siebenthal, C., Aris, R., 1964a. Studies in optimization—VI the
application of pontryagin’s methods to the control of a stirred
reactor. Chem. Eng. Sci. 19, 729–746.
Siebenthal, C., Aris, R., 1964b. Studies in optimization—VII the
application of pontryagin’s methods to the control of batch
and tubular reactors. Chem. Eng. Sci. 19, 747–761.
Stephanopoulos, G., Reklaitis, G.V., 2011. Process systems en-
gineering: From solvay to modern bio-and nanotechnology.: A
history of development, successes and prospects for the fu-
ture. Chem. Eng. Sci. 66, 4272–4306.
Struebing, H., Ganase, Z., Karamertzanis, P.G., Siougkrou, E.,
Haycock, P., Piccione, P.M., Armstrong, A., Galindo, A.,
Adjiman, C.S., 2013. Computer-aided molecular design of
solvents for accelerated reaction kinetics. Nat. Chem. 5,
952–957.
Swaney, R.E., Grossmann, I.E., 1985. An index for operational
flexibility in chemical process design. part i: formulation and
theory. AIChE J. 31, 621–630.
Tawarmalani, M., Sahinidis, N.V., 2005. A polyhedral branch-and-
cut approach to global optimization. Math. Program. 103,
225–249.
Tierney, J., Homan, C.J., Nemanic, D., Amundson, N., 1957. The
digital computer as a process controller. Control Eng., Sept.
Vassiliadis, V.S., Sargent, R.W., Pantelides, C.C., 1994a. Solution of
a class of multistage dynamic optimization problems. 1. pro-
blems without path constraints. Ind. Eng. Chem. Res. 33,
2111–2122.
Vassiliadis, V.S., Sargent, R.W., Pantelides, C.C., 1994b. Solution of
a class of multistage dynamic optimization problems. 2. pro-
blems with path constraints. Ind. Eng. Chem. Res. 33,
2123–2133.
Vayanos, P., Kuhn, D., Rustem, B., 2011. Perkins, J.D., Sargent, R.,
1982. Speedup: A computer program for steady-state and dy-
namic simulation and design of chemical processes. AIChE
Symposium Series. IEEE, pp. 7368–7373.
 Chemical Engineering Research and Design 188 (2022) 704–713
Venkatasubramanian, V., 2019. The promise of artificial in-
telligence in chemical engineering: is it here, finally? AIChE J.
65, 466–478.
Warden, R., Aris, R., Amundson, N., 1964a. An analysis of che-
mical reactor stability and control—VIII: The direct method of
lyapunov. introduction and applications to simple reactions in
stirred vessels. Chem. Eng. Sci. 19, 149–172.
Warden, R., Aris, R., Amundson, N., 1964b. An analysis of che-
mical reactor stability and control—IX: further investigations
713
into the direct method of lyapunov. Chem. Eng. Sci. 19,
173–190.
Ydstie, B.E., Kershenbaum, L.S., Sargent, R.W., 1985. Theory and
application of an extended horizon self-tuning controller.
AICHE J. 31, 1771–1780.
Zavala, V., Biegler, L., 2009. The advanced-step nmpc controller:
optimality, stability and robustness. Automatica 45, 86–93.
Zhang, Q., Grossmann, I.E., Lima, R.M., 2016. On the relation be-
tween flexibility analysis and robust optimization for linear
systems. AIChE J. 62, 3109–3123.