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Research Challenges in

Process Systems Engineering
lgnacio E. Grossmann and Arthur W. Westerberg
Dept. of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213

Introduction definition of PSE by making use of the concept of the chemical sup-
ply chain shown in Figure 1. The supply chain starts with the set of
Companies must design and operate chemical processes effec- chemicals that industry must synthesize and characterize at the mole-
tively and efficiently so they may survive in today’s highly compet- cular level. Subsequent steps aggregate these molecules into clusters,
itive world. Providing the methods, tools and people that allow particles, and films-as single and multiphase systems that finally
industry to meet its needs by tying science to engineering is a com- take the form of macroscopic mixtures. Transitioning from chemistry
pelling aspect of Process Systems Engineering (PSE). Despite the to engineering, we move to the design and analysis of the production
importance of the PSE, the scope and research of this area are often units, which are integrated into a chemical process that in turn
not well understood. One of the major reasons is that chemical engi- becomes part of a site with multiple processes. Finally, this site is part
neering has evolved over the past five decades from being an engi- of the commercial enterprise driven by business considerations.
neering discipline root- We now offer the fol-
ed in the concept of unit lowing broader definition
operations to one based of the PSE area:
on engineering science
Process Systems Engi-
and mathematics, and
neering is concerned
most recently to one
with the improvement of
with increasing ties to
decision-making pro-
the natural sciences.
cesses for the creation
This very significant
and operation of the
change in emphasis has
chemicul supply chain. It
created a gap between
deals with the discovery,
the science-based and
design, manufacture, and
the systems-based
distribution of chemical
research in chemical
products in the context of
engineering. We argue
many conflicting goals.
here that this gap might
be closed in two ways: This definition, which
first, by broadening the relies on the concept of
definition of PSE the chemical supply
through the introduction chain, ties fundamental
of the concept of the scientific discoveries at
“chemical supply chain;” second, by gaining a better appreciation of the molecular or microscopic level with strategies and logistics for
the intellectual research challenges in this area. We address the lat- manufacturing and production planning. Furthermore, this definition
ter issue by discussing the nature and major accomplishments of the directly ties to industrial needs from R&D to product distribution.
PSE area and outlining emerging research directions. The major goal is to improve all these activities by systematic deci-
sion-making, which has both practical and theoretical implications.
Broadening the scope of PSE From a practical point of view, the implication of the above def-
As explained in the box at the end of this article, PSE is a rela- inition in terms of the chemical supply chain is to provide knowl-
tively young area in chemical engineering. PSE is about 35 years edge and tools to support both the “value preservation” (e.g., large-
old; its progress is closely tied with developments in computing scale commodity chemicals) and the “value growth’ (e.g., special-
(Edgar et al., 1999). ty chemicals, biotechnology, and pharmaceutical products) indus-
PSE is concerned with the understanding and development of sys- tries. The goal is to ensure that both types of industries remain
tematic procedures for the design and operation of chemical process competitive and economically viable. The “value preservation”
systems, ranging from microsystems to industrial-scale continuous industry must reduce costs, operate efficiently, and continuously
and batch processes. While this definition is adequate, we broaden our improve product quality, traditional concerns in PSE. These con-

1700 September 2000 Vol. 46, No. 9 AIChE Journal

exper. but. hierarchical decomposition. which means that in the worst case the computation functions and that can potentially reduce the cost and complexity increases exponentially with problem size. separation of very a “human-made” science. These objects are not found in nature. traditional process design will be expanded to test the models. ultimate use of renewable and recovered feedstocks. developing good prob. which deals with objects created by dilute systems). the rapid improvement of sensors. Another trend will be to integrate discrete events and safety func- are all considered to be original contributions in PSE. we list in Table 1 only a few of the major accomplishments to achieve this goal is new developments in hybrid systems. Globalization of trade and competition will lead to low margins. a major challenge two reasons. First. Increased investor pressure will create Nature of PSE research and accomplishments demands for improved earnings performance from both commodi- ty and specialty product manufacture. This trend may in principle give rise to design problems tied to mathematics. models may not have closed form solutions. less engineered system. which in fact is gration between design and control. thesizing plantwide control systems and effective application of Developing novel representations and models that capture non. one can only prove mathematically some molecules.cerns lie largely in the middle and upper part of Figure 1.g. 2000). there will be increased need for syn- manifests itself as a piece of software. temporarily more naphtha and coal. will be coupled with powerful Having provided a broader perspective of PSE in terms of the miniature computers and will remake what we can sense and react chemical supply chain and having discussed the nature of the to locally. Within the commodity chemicals industry. humans such as a chemical process. ideally by proving and disproving theorems about include product design. It is that have not received much attention (e. we can easily of process systems.. Based on these drivers. and the Computational efficiency is also an intellectual challenge in the systematic generation of alternatives in order to apply methodolo- PSE area.g. 46.g. and greater anisms that explain the behavior of a system. One promising avenue space. solution methods and software tools that provide new capabilities. that will be addressed is process intensification—e. more often. Science strives to unravel the underlying mech. with few exceptions (e. astrophysics). as well as developing computationally efficient integration with business planning and supply chain management. AIChE Journal September 2000 Vol. For the com- of PSE models. operations research. New environmental pres- rationalization of natural phenomena. we note the following major drivers for future “value growth” industry must discover new products and be agile research in the PSE area (Grossmann and Siirola. concerns PSEis only now beginning to address. design of sustainable and environmentally benign processes. Science views as its intellectual challenge the discovery and tom specification within a tight schedule. an area that have occurred in the past three decades in this area. and then select from among them a solu. At Future challenges the other extreme. gas condensate. science-based areas. No. The considerable developments that have an algorithm. that may themselves be miniature processes. or Process Control. The major difference here will be the need to develop useful properties or empirically demonstrate that the proposed predictive capabilities for properties of compounds and mixtures of model works for a set of example problems. and bioprocess systems. shifting the stand that PSEresearch also deals with fundamental theoretical power to the customer and requiring flexible manufacture for cus- issues. a model of a physical system. One can molecular level. 9 1701 . systems. by discover- making as opposed to analysis) are often NP-hard (see Garey and ing novel unit operations or microsystems that integrate several Johnson.. bioin. 1978). including carbon dioxide emission considera- challenges for the PSE area are the discovery of concepts and mod. with particular emphasis on design of new them.. drivers will demand new discoveries and developments in PSE that ate reasonable alternatives. Solution efficiency arises in the PSEarea for tion). most design (e. should cover all length and time scales of the subsystems involved tion that meets constraints and ideally optimizes an objective. in contrast. to be of new industries include molecular design. we may be using our that are likely to receive increased attention due to the growth in models in a real-time environment in which computations. as in computer science. In contrast.g. All of these PSE research strives to create representations and models to gener. tions and restrictive waste disposal. and computational-fluid dynamics share this concern. and design and analysis of metabolic net- From the above discussion. and computer science. Lacking tions fully in the regulatory process control. In order to move towards the form of models (e.g. As in operations research. gies developed previously for structural decisions in process formatics. compounds. Areas sonably sized engineering problems. Lastly. but.. In in Figure 1. Second. Another major challenge that will remain is the challenge and will continue to challenge our best computers for rea. often a very complex one. superstructure optimiza- areas of science do not. As in mathe. PSE has only “virtual” systems in the Process and Product Design. The research in this area. synthesis of microchips use. While areas of science such as molecular simulation. merce will require lightening-fast decision-making. the intellectual sures will increase. Therefore. and expanded towards new typically the case. the following are some of the likely top- iments are a key step for validating a hypothesis. we note that the PSEarea is closely works. increasing the competitive importance of technological advantage and efficient operation. in the conceptual phase of a design). ranging from fluids to structured materials. plantwide model predictive control in order to provide a seamless trivial features. in most cases. These concerns lie both in the lower and higher ends of Figure 1. New chemistries will require els for the prediction of performance and for decision-making for an new processes that can handle changing feedstock availability. applications such as bioprocesses and biomedical devices that are lem representation for the alternatives is central to the development likely to require the use of nonlinear control concepts. it is important to under. the model typically modity chemicals industry. that is concerned with simulation and optimization problems involving continuous and discrete states in dynamic systems. taken place in process control will be aimed towards a tighter inte- matics. Again. The PSE area can ics that will emerge as major challenges in the PSE area over the also have validation through experiments for physically existing next decade. Internet and electronic com- While largely driven by industrial needs. must be completed within tight time windows. and fast to market. the selection problems that we generate (decision.

a capability that is Computational Needs of the Chemical Industry. We can con- Process Control Supporting Tools involved in the chemical tinue to except a higher supply chain of Figure 1. wireless computing. While parallel computing is likely to large-scale continuous continue to have an processes. Chemical Science and Technology. for discrete/continuous optimization. putations for conceptual design will also be required. to scheduling and control (internet In summary. The concept of life-cycle modeling will also be uals with creative minds.” Impact of also in its infancy. Information cal industries. There is also need for methods Edgar T.. from discovery through process development. Significant Accomplishments in PSE in the Past Three Decades found in commodities. dynamic. Wireless computing may also create new needs for procedures. 9 AIChE Journal . A. R&D and Process Operations. and tools that currently are not available. control and informa- ential algebraic models. Internet-based computing Integration. concept of the chemical supply chain. To support the expansion to R&D.. The integration of several parts of the chemical offers the exciting possibility of more readily sharing new software supply chain in Figure 1 will give rise to a number of challenges— developments directly from the developers and of integrating these such as multiscale modeling ranging from molecular dynamics. integration of planning. and disposal. verification and synthesis of operating procedures. areas of interest will include process ing and data mining will be in the area of bioinformatics. To make progress in most of essential if chemical engineering is to remain a vibrant profession the above areas will require a number of new supporting methods that is of relevance to industry. as we have outlined with the uct goes through. The demand for software development automating problem formulation through higher level physical may increase as chemical engineering moves to new areas in which descriptions should also be an area of potentially great impact. between science-based and systems-based research.Nonlinear control Large-scale nonlinear programming (NLP) larger problems. Another important capability will be advanced Advances in Computing and Communication Technologies on optimization tools that can handle mixed-integer. the effectively supporting teamwork by diverse and distributed special- combination of quantitative and qualitative models expressed through ists. In PSE. This will be Supporting Methods and Tools. 1702 September 2000 Vol. The area of process operations. Applications will be aimed at ing tools described above. The other application of information model- tory control. The capability of internet-based computing. to more rapidly with existing software packages. both in pure equation form and with mixed tion systems. Improved increased attention to coordinate better product discovery. distribution. is macroscopic systems. a capabili. and infor. A new modate a greater variety Statistical Process Control Optimization of differential algebraic equations (DAEs) capability. National Research Council. Literature cited ty that is still at a very early stage. No. Synthesis of reactor networks Data reconciliation functions are likely to modeling is of para. it is clear that there are plenty of intellectually chal- based)—and the integration of measurements. both of which Advances in computing will help to realize some of the support- impact the safety of plant operations. benefit is in the integration of measurements. V. manufacturing. will scheduling problems more effectively. and plant design in the agrochemical and pharmaceuti. commonly Synthesis of energy recovery networks Scheduling of process networks less on specialized users found in specialties. F. There is need of improved expand upstream to R&D and downstream to logistics and product methods to determine global optima for arbitrary functions and distribution activities. D. fluid mechanics and molecular dynamics). and/or distributed to model synthesis and planning and which has a shorter history than process design and control. process tools for accommodating heuristic reasoning and hierarchical com- development. Model predictive control Sequential modular simulation number of cycles and more flexible modeling Controllability measures Equation based process simulation larger memories. it is also and to small-scale batch Process Design Process Operations likely that it will rely processes. control. Finally. real-time scheduling. ly distributed teams. we can reduce the gap design. In Superstructure optimization Flexibility measures through advanced soft- order to be able to model Design multiproduct batch plants Fault diagnosis ware and distributed all the various aspects computing. optimal improved real-time optimization methods to handle extremely planning and scheduling for new product development will receive large nonlinear models involving millions of variables.g. areas that will receive modeling tools will become increasingly important for supporting increased attention at the business level include planning of process integration problems and for problem solving by large and global- networks. commonly impact in specialized Table 1. “Vision 2020: for simulating and optimizing under uncertainty. For downstream applications. National Academic Press. DC (1999). 46. which environments will be Robust control AI/Expert systems will help in addressing required that can accom. Washington. This implies being able One area that is likely to to pose from the simpler algebraic to the more complex partial differ.Hierarchical decomposition flowsheets Real-time optimization become automated mount importance. whose of models. and quantitative-qualitative equations that may be algebraic. there are no standard software packages. At the plant level. Furthermore. supply chain optimization. These include large-scale differential-algebraic methods for simulating systems at multiple scales (e. there are new potential applications from software and equations and logic will be increasingly important. Dixon. Synthesis of distillation systems (azeotropic) Multiperiod planning and optimization since many parallel Modeling. applications. lenging problems in PSE that are awaiting solutions from individ- mation systems. and inven. Reklaitis. discrete-logic. ition of Process Systems Engineering. and G. ranging from Process monitoring Mixed-integer nonlinear programming (MINLP) impact is still somewhat molecular level to Thermodynamics-based control Global optimization difficult to predict. We believe that by broadening the defin- expanded as a way of integrating all the major phases that a prod.

. Brown. Process Systems Engineering is a relatively young area in chemical engineering. Breslow and R.. Company. NRCReport in press. and China. V. Operations (FOCAPO). 9 1703 . particularly in the U. 46.. 21 Supplement (1997) for the Proceedings of the joint PSE ’97/ESCAPE 7 meeting held in 1997. It is now accompanied by the successful series on Control (CPC). M. which organizes these conferences. 192 (2000). “Process Systems Engineering. by Wiley (1968). which appeared in 1977. Korea. Vol. Japan. W. Von Wedel. one of the pioneers in the area. However. motivated by the introduction of process simulation in the chemical engineering curriculum. I. H. A.. The first time that this term was used was in a Special Volume of the AIChE Symposium Series in 1961. that the term PSE started to become widely accepted. Watson.” Westerberg. and Jack Ponton. Manfred Morari. The Foundations of Computer-Aided Process Design (FOCAPD) conference held in Henniker in 1980 was one of the first meetings in a series on that topic in the PSE area.html. Rudd and Charles C. No. E. and a list of these fac- ulty can be found in http://cepac. ❚❘ AIChE Journal September 2000 Vol.Garey. Japan. Chemical Engineering Frontiers. Assisted Process and Control Engineering (1984–1988). S.. and J. CAST has four sections: Process Design. Grossmann. and the worldwide series entitled Process Systems Engineering. National Research Council Committee on Challenges for the Chemical Sciences in the 21st Century. New York (1978). L. see Comput.” AIChE Symposium Series. Head of Panel on Computer R. Bayer. members. Siirola. J. The current coeditors are G. and D. A very large fraction of the faculty in the PSE area can be traced back to Professor Roger Sargent from Imperial College. Process Control.. it was not until 1982 when the first international symposium on this topic took place in Kyoto. W. 96(323). R. several other European countries.g.cheme.cmu. PSE is an active area of research in many other countries. Chem. Each pro- duces proceedings—e. Reklaitis. The Computing and Systems Technology (CAST) Division. The CACHE Corporation (Computer Aids for Chemical Engineering).. “Perspectives on Guide to the Theory of NP-Completeness.S. was founded in 1977 and currently has about 1. Since 1992. Eng. There are currently about 80 academics in the PSE area in the U. The first textbook in the area was Strategy of Process Engineering by Dale F. Computers and Intractability: A Marquardt. Europe hosts the annual ESCAPE meeting (European Symposium of Computer Aided Process Engineering). was initially launched by academics in 1970. eds. Freeman and Lifecycle Process Modeling. with the late Richard Hughes being the editor. and B. W. The first journal devoted to PSE was Computers and Chemical Engineering.. Area 10 of AIChE.K. Process Operations and Applied Mathematics.