Vision 2020: Computational Needs of the Chemical Industry

T.F. Edgar, University of Texas

D.A. Dixon, Pacific Northwest National Laboratory
G.V. Reklaitis, Purdue University

INTRODUCTION

There are a number of forces driving the U.S. chemical industry as it moves into the 21st
Century including shareholder return, globalization, efficient use of capital, faster product
development, minimizing environmental impact, improved return on investment, improved and
more efficient use of research, and efficient use of people. As the chemical industry tries to
achieve these goals, it is investigating the expanded use and application of new computational
technologies employed in areas such as modeling, computational chemistry, design, control,
instrumentation, and operations. The key technology driver over the past 20 years has been to
the continuing advances in digital computing. The 100-fold increase in computer speed each
decade has led to significant reductions in hardware cost for computers of all types and has
increased the scope of applications in chemical engineering.

A forecast of future advances in process modeling, control, instrumentation, and

optimization is a major part in the recently completed report, “Technology Vision 2020: Report
of the U.S. Chemical Industry”. This report was sponsored by five major societies and
associations (AIChE, ACS, CCR, CMA, and SOCMA), and involved more than 200 business
and technical leaders from industry, academia and government. It presents a roadmap for the
next 20 years for the chemical and allied industries.

The collaboration among the five societies, as well as government agencies (DOE, NIST,
NSF, and EPA), has spawned many additional workshops, generating more detailed R&D
roadmaps on specific areas of chemical technology. Several workshops pertinent to this paper
have been held during 1997 and 1998, covering the areas of instrumentation, control, operations,

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and computational chemistry. Other Vision 2020 workshops have been held on subjects such as
separations, catalysis, polymers, green chemistry and engineering, and computational fluid
dynamics (See http://www.chem.purdue.edu/v2020/, the Vision 2020 web site for workshop
reports).

This paper reviews the computational needs of the chemical industry as articulated in
various Vision 2020 workshops. Subsequent sections of this paper deal with process engineering
paradigm in 2020, computational chemistry and molecular modeling, process control and
instrumentation, and process operations.

PROCESS ENGINEERING IN 2020

Increased computational speeds have spurred advances in a wide range of areas of

transport phenomena, thermodynamics, reaction kinetics, and materials properties and behavior.
Fundamental mathematical models are becoming available due to an improved understanding of
microscopic and molecular behavior, which could ultimately lead to ab initio process design.
This will enable design of a process to yield a product (e.g., a polymer) with a given set of target
properties, predictable environmental impact, and minimum costs. Ideally one would want to be
able to start with a set of material properties and then reverse-engineer the process chemistry and
process design that gives those properties.

Historically the chemical industry has used the following sequential steps to achieve
commercialization:

(1) research and development

(2) scaleup
(3) design
(4) optimization

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Note that steps (1) and (2) generally involve several types of experimentation, such as laboratory
discovery, followed by bench-scale experiments (often of a batch nature), and then operation of a
continuous flow or batch pilot plant. It is at this level that models can be postulated and
unknown parameters can be estimated in order to validate the models. Using these models a
plant can be designed and then optimized. If the uncertainty in process design is high, pilot scale
testing may involve several generations (sizes) of equipment. With the advent of molecular scale
models for predicting component behavior, some laboratory testing can be obviated in lieu of
simulation. This expands upon the traditional relationship of scientific theory and experiment to
form a new development/design paradigm of process engineering (see Figure 1).

Theory Experiment
(Laboratory, Pilot Plant)

Simulation Process Design

Figure 1. Process Engineering Paradigm for the 21st Century

The development of mathematical models that afford a seamless transition from

microscopic to macroscopic levels (e.g., a commercial process) is a worthy goal, and much
progress in this direction has occurred in the past ten years in areas such as computational fluid
dynamics. However, due to computational limitations and to some extent academic
specializations, process engineering research has devolved into four more or less distinct areas:

(1) process design

(2) structure property relationships
(3) process control
(4) process operations

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In fact during the next two years one can attend separate research conferences in each of these
areas, but only a few hardy souls will participate in cross-fertilizing the areas by attending
multiple conferences. Consider the interaction of process design and control; process design
decisions can be made that simultaneously optimize plant profitability and the controllability of
the plant, rather than the traditional two-step approach of designing the most profitable plant and
then considering how to control it in a subsequent design phase. In fact the different models,
problem scope, and terminology used in each of these areas is an indicator that no lingua franca
has emerged. Actually areas (1), (3), and (4) fall under a broad umbrella of systems technology,
but until these three areas begin to use a common set of mathematical models, progress towards a
more catholic view of process design will be impeded.

A molecular level understanding of chemical manufacturing processes would greatly

enhance the ability of chemical engineers to optimize process design and operations as well as
ensure adequate protection of the environment and safe operating conditions. Currently there is
considerable uncertainty in thermodynamic and reaction models, so plants are normally over-
designed (above required capacity) to allow for this uncertainty. Also plants are operated
conservatively because of an inadequate understanding of dynamic process behavior and the dire
consequences if an unsafe condition arises. Chemical reactors are at the heart of this issue, with
uncertainties on kinetic mechanisms and rate constants and the effects of reactor geometry (such
as catalyst beds) on heat and mass transfer. Clearly the availability of better microscopic
mathematical models for macroscopic plant simulation will help the chemical industry operate
more profitability and more reliably in the future.

Besides providing fundamental data for process simulations, computational chemistry

plays an important role in the molecular design process beginning at the basic research level. By
predicting accurate thermochemistry, one can quickly scope out the feasibility of reaction
pathways as to whether a reaction is allowed or not. Computational chemistry can also reliably
predict a wide range of spectroscopic properties to aid in the identification of chemical species,
especially important reaction intermediates. Electronic structure calculations can also provide
quantitative insights into bonding, orbital energies and form, facilitating the design of new
molecules with the appropriate reactivity.

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COMPUTATIONAL CHEMISTRY AND MOLECULAR MODELING

The computational chemistry subgroup of Vision 2020 under the sponsorship of the
Council of Chemical Research has outlined a set of computational “Grand Challenges” or
“technology bundles” that will have a dramatic impact on the practice of chemistry throughout
the chemical enterprise, especially the chemical industry. The computational “Grand
Challenges” are given in Table 1.

Table 1

Computational “Grand Challenges” for Materials and Process Design

in the Chemical Enterprise

A. Reliable prediction of biological activity from chemical structure

B. Reliable prediction of environmental fate from chemical structure

C. Design of efficient catalysts for chemical processes

D. Design of efficient processes in chemical plants from an understanding of microscopic

molecular behavior

E. Design of a material with a given set of target properties

“Grand challenge A” or “Bundle A” in Table 1 has received recent emphasis because this
area includes drug design. However, the biological activity due to a specific chemical is needed
for other areas such as agricultural pesticide design and predictive toxicology. The potential for
toxic impact of any chemical must be addressed before a chemical is manufactured, sold to the
public, or released to the environment. Furthermore, the toxic behavior must be evaluated not
only for human health issues but also for its potential ecological impact on plants and animals.
Examining chemical toxicity is presently an extremely expensive process which can take a
number of years of detailed tests. Such evaluations usually occur late in development and the

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inability to anticipate the evaluation of toxicological testing can place large R&D investments at
risk. Also, the possibility exists that unanticipated toxicological problems with intermediates and
by-products can create liabilities. The cost of toxicology testing is generally too high to
complete testing early in the development process. Thus reliable, cost-effective means for
predicting toxicological behavior would be of great benefit to the industry.

Grand Challenge B in Table 1 is focused on the need to predict the fate of any compound
that is released into the environment. For example, even if a compound is not toxic, a
degradation product may show toxic behavior. Besides being toxic to various organisms,
chemicals released into the environment can affect it in other ways. A difficulty in dealing with
the environmental impact of a chemical is that the temporal and spatial scales cover many orders
of magnitude from picoseconds to 100,000 years in time and from angstroms to thousands of
kilometers in distance. Furthermore, the chemistry can be extremely complex and the chemistry
that occurs on different scales may be coupled. For example, chemical reactions that occur on a
surface may be influenced by not only the local site but sites that are not near but affect the local
electronic structure or the surrounding medium.

Grand Challenges C and D in Table 1 are tightly coupled but are separated here because
different computational aspects may be needed to address these areas. Catalysis and catalytic
processes are involved in manufacturing most petroleum and chemical products and account for
nearly 20% of the U.S. GDP. Improved catalysts would increase efficiency leading to reduced
energy requirements, while increasing product selectivity and concomitantly decreasing wastes
and emissions. Considerable effort has been devoted to the ab initio design of catalysts but such
work is difficult because of the types of atoms involved (often transition metals) and of the fact
that extended surfaces are often involved. Besides the complexity of the materials themselves,
an additional requirement is the need for accurate results. Although computational results can
often provide insight into how a catalyst works, the true design of a catalyst will require the
ability to predict accurate thermodynamic and kinetic results. For example, a factor of two to
four in catalyst efficiency can determine the economic feasibility of a process. Such accuracies
mean that thermodynamic quantities should be predicted to within 0.1 to 0.2 kcal/mol and rate
constants to within ~15%, certainly difficult, if not impossible, by today’s standards. Even for

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the nominally simple area of acid/base catalysis, many additional features may have to be
included in the model, for example, the effects of solvation.

Another example of complexity is found in zeolites where the sheer size of the active
region makes modeling studies difficult. Modeling of the surfaces present in heterogeneous
catalysts is even more challenging because of the large numbers of atoms involved and the wide
range of potential reactive sites. If the catalyst contains transition metals, the modeling task is
difficult because of the problems in the treatment of the electronic structure of such systems with
single configuration wave functions in a molecular orbital framework.

A molecular level understanding of chemical manufacturing processes would greatly aid

the development of steady state and dynamic models of these processes. As discussed in
subsequent sections, process modeling is extensively practiced by the chemical industry in order
to optimize chemical processes. However, one needs to be able to develop a model of the
process and then predict not only thermochemical and thermophysical properties but also
accurate rate constants as input data for the process simulation. Another critical set of data
needed for the models are thermophysical properties. These include such simple quantities as
boiling points and also include more complex phenomenal such as vapor/liquid equilibria phase
(VLE) diagrams, diffusion, liquid densities, and the prediction of critical points. The complexity
of process simulations depends on whether a static or dynamic simulation is used and whether
effects such as fluid flow and mass transfer are included. Examples of complex phenomena that
are just now being considered include the effects of turbulence and chaotic dynamics on the
reactor system. A key role of computational chemistry is to provide input parameters of
increasing accuracy and reliability to the process simulations.

Grand Challenge E in Table 1 is extremely difficult to treat at the present time. Given a
structure, we can often predict at some level what the properties of the material are likely to be.
The accuracy of the results and the methods used to treat them depend critically on the
complexity of the structure as well as the availability of information on similar structures. For
example, various QSPR (quantitative structure property relationship) models are available for
the prediction of polymer properties. However, the inverse engineering design problem,

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designing structures given a set of desired properties, is far more difficult. The market may
demand or need a new material with a specific set of properties yet given the properties it is
extremely difficult to know which monomers to put together to make a polymer and what
molecular weight the polymer should have. Today the inverse design problem is attacked
empirically by the synthetic chemist with his/her wealth of knowledge based on intuition and on
experience. A significant amount of work is already underway to develop the "Holy Grail" of
materials design; namely, effective and powerful "reverse engineering" software to solve the
problem of going backwards from a set of desired properties to realistic chemical structures and
material morphologies which may have these properties. These efforts are usually based on
artificial intelligence techniques and have, so far, only had limited success. Much work needs to
be done before this approach reaches the point of being used routinely and with confidence by
the chemical industry.

The achievement the goals outlined in Table 1 will require significant advances in a
number of science and technology areas. A summary of the important scientific research areas
needed to accomplish the goals outlined in Table 1 are given in Table 2 and a summary of
technical issues that need to be addressed are given in Table 3. Below we highlight some of
these issues.

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 Table 2

Research areas for Implementation of Grand Challengesa

1. Accurate methods for calculating thermochemical and thermophysical properties,

spectroscopy, and kinetics (A,B,C,D,E)

2. Efficient methods for generating accurate potential functions for molecular mechanics-
based methods (A,B,C,D,E)

3. Improved methods for molecular dynamics simulations at long times for large ensembles
(A,B,C,D,E)

4. Improved methods for including quantum effects (A,B,C,D,E)

5. Improved methods for including environmental effects such as solvent effects

(A,B,C,D,E)

6. Efficient and accurate computational methods for treating solid state structures (B,C,D,E)

7. Improved optimization strategies for the determination of large, complex structures such
as predicting protein structure from sequence (A,B,C,D,E)

8. Accurate methods for treating the upscaling problem: molecular ---> microscopic --->
mesoscopic ---> macroscopic (A,B,C,D,E)

9. New techniques for materials design and bulk property prediction (E)

10. New methods for predictive toxicology (A,B).

11. Integration of computational fluid dynamics ( including lattice-Boltzmann approaches)

with physics, chemistry, and biology to predict the behavior of reacting flows at different
spatial and temporal scales (B,D)b
____________________________________________________
a
Impact on Grand Challenge from Table 1 given in parentheses.
b
Additional research area for implementation of Grand Challenges

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 Table 3

Technology needs for Implementation of Grand Challengesa

1. High performance, scaleable, portable computer codes for advanced (massively parallel)
computer architectures (A,B,C,D,E)

2. Improved problem solving environments (PSE’s) to make computational tools more

widely accessible (A,B,C,D,E)

3. Improved database and data analysis technologies (A,B,C,D,E)

4. Computer-aided synthesis methods with a focus on materials (E)

5. Computer architectures, operating systems, and networks (A,B,C,D,E)

____________________________________________________
a
Impact on Grand Challenge from Table 1 given in parentheses.
b
Technology issue for implementation of Grand Challenges

There are a number of methods for obtaining accurate molecular properties. One can
now push the thermochemical accuracy to about 0.5 kcal/mol if effects such as the proper zero
point energy, core/valence effects, and relativistic effects are considered. Predicting kinetics can
be considered as an extension of thermochemical calculations if one uses variational transition
state theory. Instead of just needing an optimized geometry and calculated second derivatives at
one point on the potential energy surface, this information is required at up to hundreds of points.
It is necessary to incorporate solvent effects in order to predict reaction rate constants in solution.
The prediction of rate constants is critical for process and environmental models. Predicted rate
constants (computational kinetics) have already found use in such complex systems as
atmospheric chemistry, design of chemical vapor deposition (CVD) reactors, chemical plant
design, and combustion models. Spectroscopic predictions are increasing in their accuracy but it
is still difficult to predict NMR chemical shifts to better than a few ppm, vibrational frequencies
to a few cm-1 or electronic transitions to a few tenths of an electron volt for a broad range of
complex chemicals.

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 There is a real need for accurate methods for predicting accurate thermophysics for gases
and liquids. For gases, certain properties can be predicted with reasonable reliability based on
the interaction potentials of molecular dimers and transport theory. For liquids, such properties
can be predicted by using molecular dynamics and grand canonical Monte Carlo (GCMC)
simulations. The GCMC simulations are quite reliable for some properties for some compounds
but they are very dependent on the quality of the empirical potential functions. Such
predictions, today, are much less reliable for mixtures or if ions are present.

The whole area of potential functions needs to be carefully addressed. Potential functions
are needed for all atomistic simulations, e.g., molecular dynamics and energy minimizations of
materials, polymers, solutions, and proteins; Monte Carlo methods; and Brownian dynamics.
However, reliable potential functions are not available for all atoms and all bond types as well as
for a wide range of properties such as polarization due to the medium. At present, it is very time-
consuming to construct potential functions. A robust, automated potential function generator for
producing a polarizable force field for all atom types needs to be developed. It needs to be able
to incorporate both the results of quantum mechanical calculations as well as the empirical data.

There is a critical need to be able to take atomistic simulations such as molecular

dynamics to much longer time scales. At present, it is routinely possible to study atomistic
systems (or systems represented as interacting atoms, such as proteins and polymeric systems)
for periods of the order of nanoseconds. However, much longer time scales are needed for the
study of such problems as phase transitions, rare events, kinetics, and long time protein dynamics
for protein folding. Even today, long runs on current computing systems create as-yet-
unresolved data issues due to massive amounts of data generated. For example, a single timestep
of a million-atom simulation easily manipulates tens of megabytes of data. While a reasonable
strategy for short simulations of small systems is to dump configurations every 10th or 50th
timestep for later analysis, this is clearly not an option for large-scale simulations over long time
frames. Methodologies for implementing and modifying data analysis "on-the-fly" must be
developed and refined.

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 The question of reaching macroscopic time scales from molecular dynamics simulations
cannot be solved solely by increases in hardware capacity, since there are fundamental
limitations on how many time steps can be executed per second on a computer, whether parallel
or serial. One can scale the size of the problem with increasing numbers of processors but not to
longer times. To cover macroscopic time scales measured in seconds while following molecular
dynamics time steps of 10-15 seconds requires the execution of on the order of 1015 time steps.
Even with five orders of magnitude increases in clock cycles, the required computations will take
days. Between now and 2020, clock rates will undoubtedly increase but not by this magnitude.
Hence, the long time problem in molecular dynamics will not be solved purely by hardware
improvements. The key is the development of theoretically-sound, time-coarsening
methodologies which will permit dynamics-based methods to traverse long time scales.
Brownian dynamics with molecular-dynamics-sampled interactions and dynamic Monte Carlo
methods are promising possibilities for this purpose.

A technology issue that will have an enormous impact on computational chemistry is that
of computer architectures, operating systems and networks. The highest performance today is
pushing 0.75 Tflops of sustainable performance on highly tuned code. The biggest technical
issue is how to deal with nonuniform memory access (NUMA) and the associated latency for
data transfer between memory on distributed processors. The latest step for large scale
computers are massively parallel computing systems based on symmetric multi-processors
(SMP). The goal is 10’s of petaflop performance by 2020. This will be achieved by
improvements in the speeds of individual chips which have been doubling every 18 months,
although the cost of building plants to produce them may lead to a lengthening of the time to
double processor speed. There will need to be significant improvements in switches as well as in
memory speeds and I/O devices (disks) will need to be much faster and cheaper. There is a real
need for significant advances in application software for usable teraflop to petaflop performance
to be achieved as well as improvements in operating systems (OS). One major issue will be the
need for single-threaded OS’s that are fault-tolerant as the reliability of any single processor
means that some will fail on a given day. It is the issue of operating systems, especially for
large-scale batch computing, that is likely to hold up the ability to broadly address the
computational Grand Challenge issues raised above.

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 In summary, rapid advances on many fronts suggest that we will be able to address the
complex computational Grand challenges outlined above. This will fundamentally change how
we will do chemistry in the future in research, development and in production. Getting there will
not be simple and will require novel approaches including the use of teams from a range of
disciplines to develop the software, manage the computer systems and perform the research.

PROCESS CONTROL AND INSTRUMENTATION

The process control and instrumentation issues identified in Vision 2020 include changes
in the way plants operate, computer hardware improvements, the merging of models for design,
operations, and control, development of new sensors, integration of measurement and control,
and developments in advanced control. In the factory of the future, the industrial environment
where process control is carried out will be different than it is today. In fact, some forward-
thinking companies believe that the operator in the factory of the future may need to be an
engineer as done in Europe. Because of greater integration of the plant equipment, tighter
quality specification, and more emphasis on maximum profitability while maintaining safe
operating conditions, the importance of process control will increase. Very sophisticated
computer-based tools will be at the disposal of plant personnel. Controllers will be self-tuning,
operating conditions will be optimized frequently, fault detection algorithms will deal with
abnormal events, total plant control will be implemented using a hierarchical (distributed)
multivariable strategy, and expert systems will help the plant engineer make intelligent decisions
(those he or she can be trusted to make). Plant data will be analyzed continuously, reconciled
using material and energy balances and nonlinear programming, and unmeasured variables will
be reconstructed using parameter estimation techniques. Digital instrumentation will be more
reliable, will be self-calibrating, and composition measurements which were heretofore not
available will be measured on-line. There are many industrial plants that have already
incorporated several of these ideas, but no plant has reached the highest level of sophistication
over the total spectrum of control activities.

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 We are now beginning to see a new stage in the evolution of plant information and
control architectures. The last 20 years of progress in computer control has been spurred by
acceptance across a wide spectrum of vendors of the distributed control hub system for process
control, which was pioneered during the 1970s by Honeywell. A distributed control system
(DCS) employs a hierarchy of computers, with a single microcomputer controlling 8 to 16
individual control loops. More detailed calculations are performed using workstations, which
receive information from the lower-level devices. Set points, often determined by real-time
optimization, are sent from the higher level to the lower level. With the focus now on enterprise
integration, automation vendors are now implementing Windows NT as the new solution for
process control, utilizing personal computers in a client-server architecture rather than the hub-
centric approach used for the past 20 years. This promotes an open application environment
(open control systems) and makes accessible the wide variety of pc object-oriented software
tools (e.g., browsers) that are now available.

The demand for smart field devices is rising rapidly. It is desirable to be able to query a
remote instrument and determine if the instrument is functioning properly. Of course digital-
based rather than analog instruments have the key advantage that signals can be transmitted
digitally (even by wireless) without the normal degradation experienced with analog instruments.
In addition, smart instruments have the ability to perform self-calibration and fault
detection/diagnosis. Smart valves include PID (proportional-integral-derivative) control resident
in the instrument, which can permit the central computers to do more advanced process control
and information management. It is projected that installations of smart instruments can reduce
instrumentation costs by up to 30% over conventional approaches. There has been much recent
activity in defining standards for the digital, multidrop (connection) communications protocol
between sensors, actuators, and controllers. In the U.S. the concept is called fieldbus control,
and vendors and users have been working together to develop and test interoperability standards
via several commercial implementations.

When data become readily available at a central point, it will be easier to apply advanced
advisory systems (e.g., expert systems) to monitor the plant for performance as well as detect and
diagnose faults. Recent efforts have built on the traditional single variable statistical process

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control (SPC) approach and extended it to multivariable problems (many process variables and
sensors) using multivariate statistics and such tools as principal component analysis. These
techniques can be used for sensor validation to determine if a given sensor has failed or exhibits
bias, drift, or lack of precision.

In the area of process modeling industrial groups are beginning to examine whether it is
possible to achieve a seamless transition between models used for flowsheet design and
simulation and models used for control. The CAPE-OPEN industrial consortium in Europe and
other groups in the U.S. are working towards an open architecture for commercial simulators to
achieve "plug and play" using company-specific software such as physical property packages.
The extension of these steady-state flowsheet simulators to handle dynamic cases is now
becoming an active area (e.g., linking Aspenplus to Speedup). The goal is to have models for
real-time control that run at 50 to 500 times real-time, but this will require increased
computational efficiency and perhaps application of parallel computing.

A new generation of model-based control theory has emerged during the past decade that
is tailored to the successful operation of modern plants, addressing the "difficult" process
characteristics encountered in chemical plants shown in Table 4.

Table 4

Process Characteristics That Must Be

Treated by Advanced Control

• Time Delays
• Nonminimum Phase
• Disturbances
• Unmeasured Variables
• Noise
• Time-Varying Parameters
• Nonlinearities
• Constraints
• Multivariable Interactions

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These advanced algorithms include model predictive control (MPC), robust control, and adaptive
control, where a mathematical model is explicit in developing a control strategy.

In MPC control actions are obtained from on-line optimization (usually by solving a
quadratic program or QP), which handles process variable constraints. MPC also unifies
treatment of load and set-point changes via the use of disturbance models and the Kalman filter.
MPC can be extended to handle nonlinear models, as shown in Figure 2.

Unmodeled/unmeasured Modeled/measured
disturbances disturbances

Control Secondary
objectives MODEL-BASED measurements
CONTROLLER PROCESS
Controlled
variables

State
variables Manipulated
variables

Modeled,
unmeasured
disturbances

STATE AND
DISTURBANCE
ESTIMATOR

Figure 2. Generalized Block Diagram for Model Predictive Control

The success of Model Predictive Control (MPC) in solving large multivariable industrial
control problems is impressive. Model predictive control of units with as many as 10 inputs and
10 outputs is already established in industrial practice. Computing power is not causing a critical
bottleneck in process control, but larger MPC implementations and faster sample rates will

16
probably accompany faster computing. Improved algorithms could easily have more impact than
the improved hardware for the next several years. MPC will appear at the lowest level in the
DCS, which will reduce the number of PID loops implemented.

Adaptive control implies that the controller parameters should be adapted in real-time to
yield optimal performance at all times; this is often done by comparing model predictions with
on-line plant data and updating the process model parameters. The use of nonlinear models and
controllers is underway in some applications. Some of the new versions of MPC are
incorporating model adaptation, but so far adaptive control has not had much impact. This is due
to problems in keeping such loops operational, largely because of the sensitivity of multivariable
adaptive controllers to model mismatch.

Recent announcements by software vendors indicate that the combination of process

simulation, optimization, and control into one software package will be a near-term reality, i.e., a
set of consistent models across R&D, engineering, and production stages, with increased
emphasis on rigorous dynamic models and the best control solutions. Software users will be able
to optimize plant-wide operations using real-time data and current economic objectives. Future
software will determine the location and cause of operating problems and provides a unified
framework for data reconciliation and parameter estimation in real-time.

There are still many questions to be answered regarding the connection between
modeling and control. This includes the explicit modeling information needed to achieve a
particular level of control performance, the fundamental limitations on control performance even
for perfect models, and the tradeoffs between modeling accuracy, control performance, and
stability.

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Process Measurement and Control Workshop

In recognition of the needs and challenges in the areas of process measurement and
control, a workshop entitled “Process Measurement and Control: Industry Needs” was convened
in New Orleans, March 6-8, 1998. Publications from the workshop will appear in Vol. 23, Issue
No. 2 (1999) of Computers and Chemical Engineering in the future. The goals of the workshop
were:

(1) To survey the current state-of-the-art in academic research and industrial practice in the
areas of measurement and control, particularly as they apply to the chemical and
processing industries. The extent of integration of measurements with control is a
particular focus of the survey;

(2) To identify major impediments to further progress in the field and the adoption of these
methods by industry; and

(3) To determine highly promising new directions for methodological developments and
application areas.

The workshop emphasized future development and application in eight areas:

• Molecular Characterization and Separations

• Nonlinear Model Predictive Control
• Information and Data Handling
• Controller Performance Monitoring
• Sensors
• Estimation and Inferential Control
• Microfabricated Instrumentation Systems
• Adaptive Control and Identification

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See http://fourier.che.udel.edu/~doyle/V2020/Index.html for further information on workshop
findings.

As an example of a specific roadmap the second topic (nonlinear model predictive

control or NMPC) has been mainly of academic interest so far, with a few industrial applications
involving neural nets. What is needed is an analysis tool to determine the appropriate technology
(NMPC vs. MPC) based on the process description, performance objective, and operating region.
There is also a desire to represent complex physical systems so that they are more amenable to
optimization-based (and model-based) control methods. The improved modeling paradigms
should address model reduction techniques, low-order physical modeling approaches,
maintenance of complex models, and how common model attributes contribute pathological
features to the corresponding optimization problem. Hybrid modeling, which combines
fundamental and empirical models, and methodologies for development of nonlinear models
(e.g., input sequence design, model structure selection, parameter adaptation) deserve attention.
More details are contained in the URL for this workshop.

Chemical Instrumentation

Chemical analysis is a critically important enabling technology essential to every phase

of chemical science, product and process development, and manufacturing control. Advances in
chemical measurement over the past two decades have greatly accelerated progress in chemical
science, biotechnology, materials science, and process engineering. Chemical measurements
also play a key role in numerous related industries, such as pharmaceutical, pulp and paper and
food processing. During recent years, impressive advances have been made in the resolution,
sensitivity, and specificity of chemical analysis. The conduct of analytical chemistry has been
transformed by advances in high-field superconducting magnets, multiple-wavelength lasers,
multiplexed array detectors, atomic-force microscopes, scanning spectral analysis, and the
integration of computers with instrumentation. These methods have been extended to the
detection and spectral characterization of molecular structure at the atomic level.

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 A Vision 2020 workshop was held in March, 1997, to assess future directions for R&D in
chemical instrumentation. Research needs identified included:

• transfer of analytical laboratory capabilities into plants, incorporating ease of

maintenance and support, utilizing new technology and molecular scale devices

• improved real-time characterization of polymers (molecular weight distribution,

branching)

• improved structure/property/processing modeling capability, especially macromolecular

products such as biomolecules and biopolymers

• physical/chemical characterization of solids and slurries

• on-line characterization of biotechnological processes

• new approaches for sampling and system interlinks to control and information systems

• self-calibrating and self-diagnostic (smart) sensors

• identification of processes needing microfabricated instruments and development of

corresponding models/control systems

• integration of data from multiple sensors for environmental compliance, product

development, and process control, including soft sensors.

• advanced measurement techniques to support combinatorial chemistry in catalysis and

drug discovery

For more details see the URL www.nist.gov/cstl/hndocs/ExternalTechnologyBundles.html.

PROCESS OPERATIONS

Three of the four technology thrust areas of the Vision 2020 document, namely supply
chain management, information, systems, and manufacturing and operations, address the
business and manufacturing functions of the chemical enterprise. This clearly reflects the
importance that efficient production and distribution of chemical products has on the economic
viability of the enterprise now and over the next 25 years. In this section, we highlight the role
that technical computing and information systems play as technology enablers for effective
operation and present the most important challenges and needs which must be addressed in the

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future. The discussion of research issues draws on a workshop on "R&D Needs in Systems
Technologies for Process Operations" which was convened in July 1998. For full details of the
workshop report the reader is invited to consult the Vision 2020 web site identified earlier in this
paper.

In the present context, process operations refers to the management and use of human,
capital, material, energy, and information resources to produce desired chemical products safely,
flexibly, reliably, cost effectively, and responsibly for the environment and community. The
traditional scope of operations encompasses the plant and its associated decision levels, as shown
in Figure 3.

Planning
Enterprise
Data Scheduling

Plant-wide
Management

Unit Management

Process

Figure 3. Plant Decision Hierarchy

The key information sources for the plant operational decision hierarchy are the
enterprise data, consisting of commercial and financial information, and the process itself. The
unit management level includes the process control, monitoring and diagnosis, and on-line data
acquisition functions. The plant wide management level serves to coordinate the network of
process units and to provide cost-effective setpoints via real-time optimization. The scheduling
decision layer addresses time varying capacity and manpower utilization decisions, while the
planning level sets production goals which meet supply and logistics constraints. Ideally there is
bi-directional communication between levels, with higher levels setting goals for lower levels

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and the lower levels communicating constraints and performance information to the higher
levels. In practice the information flow tends to be top down, invariably resulting in mismatches
between goals and their realization.

In recent years this traditional view of operations has been expanded to include the
interactions between suppliers, multiple plant sites, distribution sites and transportation
networks, and customers. The planning and management of this expanded network, referred to as
the supply chain, poses challenging decision problems because of the wide temporal scale and
dynamics of the events which must be considered, the broad spatial distribution and dimensions
of the entities which must be managed, and the high degree of uncertainty which it experiences
because of changing market factors and variable facilities uptimes and productivity. Clearly the
supply chain is a dynamic system of high complexity. Nonetheless, the vision proposed for the
operational domain is that in 2020 the success of a chemical enterprise will depend upon how
effectively it generates value by dynamically optimizing the deployment of its supply chain
resources. The seven factors critical to the achievement of the vision are:

• speed to market: time from piloting to the market place

• efficient operation: in terms of operational cost and asset utilization
• health, environment and safety: factors affecting workers and the community
• quality workforce: management, engineering, and operational staff which is
process and business literate
• technology infrastructure: processes, instrumentation, and equipment as well as
information systems and technical computing
• quality and product integrity: work process for producing the product right the
first time
• functional integration: bi-directional linkage of all decision levels of the supply
chain

The challenges and needs which must be met under each of these factors in order to allow
the vision of the dynamically optimized supply chain to be realized certainly do require
innovations which extend beyond developments in information and computing technology alone.

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However, it is clear that the infrastructure for storing and sharing information and technical
computing tools which exploit that information constitute the key enabling technology. The
information that must be stored and shared includes transactional information, resources costs
and availabilities, plant status information, models, and model solutions. This diversity of
information types must be effectively organized and must be sharable using reliable high speed
networks. The enabling technical computing components include model building methods and
tools; solution algorithms using numerical, symbolic, and logic based methods; visualization and
interpretation methods; interfaces for use and training; and integration of all of these components
into usable decision support tools.

Present Status

At the present time the essential elements of information technology to support

operations are at hand both in terms of data infrastructure and network connectivity. Commercial
data base management systems and transactional systems are common in the industry. Plant
information systems and historians are in widespread use and enterprise-wide data base system
installations are growing explosively. UNIX or Windows NT based networks are common and
internet and web-based applications are growing rapidly. Despite this growth there is as yet only
limited integration of business and manufacturing data and only limited tools to facilitate
effective use of this data. Indeed the general consensus is that corporations are drowning in a sea
of data. The challenge is to extract information and knowledge and thus to derive value from this
data.

The present status of technical computing of relevance to process operations can best be
characterized as a patchwork of areas of different levels of development. At the planning level,
multi-time period linear programming tools capable of handling large scale systems are well
developed and have been in use, especially in the petroleum/petrochemical sector since the
1970’s. Real-time, plant-wide optimization applications using steady state process models are
growing rapidly in the petrochemical domain, although some of the statistical and computational
formulations and algorithms remain under active development. The methodology for
scheduling of multipurpose batch and continuous production facilities has been under

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investigation since the late 1970’s, initially using rule-based and heuristic randomized search
methods and, more recently, using optimization based (mixed integer linear programming)
methods. Application of the latter in industry is as yet limited but growing. Successful solution
of problems involving over hundred equipment items and several hundred distinct production
tasks have been reported, although the deployment of the technology still requires high levels of
expertise and effort. As noted in the section on Process Control and Instrumentation, tools for
abnormal situation management are as yet in their infancy, although significant industry led
developments are in progress. Linear model predictive control has been practiced in the field
since the early 1980’s although the theoretical supports for the methodology were developed
later. Plant data rectification has been practiced since the mid-1980’s but typically applications
have been confined to linear models and simple statistical descriptions of the errors in the
measurements.

Challenges

The long term challenges for the application of computing technology can be divided into
four major areas:

• conversion of data into knowledge

• support tools for the process
• support tools for the business
• training methodologies

The development of tools which would facilitate conversion of the extensive data contained in
enterprise information systems into actionable information and ultimately knowledge is of
highest priority. Some of the capabilities which need to be pursued include soft-sensors, data
rectification techniques, trend analysis and monitoring methods, and data visualization
techniques. Soft-sensors are critical to simplifying the detection of erroneous measurements by
localizing the detection logic. Data rectification refers to the process of condensing and
correcting redundant and inaccurate or erroneous process data so as to obtain the most likely
status of the plant. Trend analysis and monitoring refers to the process of using process

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knowledge and models to identify and characterize process trends so as to provide timely
predictions of when and what corrective action needs to be taken. Data visualization is an
essential element for facilitating understanding of process behavior and tendencies.

The decision support tools for the process include stream-lined modeling methodology,
multi-view systems for abnormal situation management, nonlinear and adaptive model predictive
control, and process optimization using dynamic, and especially hybrid models. Model building
is generally perceived to be a key stumbling block because of the level of expertise required to
both formulate process models and to implement them using contemporary tools. The goal is to
make model building and management rapid and reliable and to create environments in which
the models associated with the various levels of the operational decision hierarchy will be
consistent and unified. The role of abnormal situation management systems is to identify plant
trends, to diagnose likely causes and consequences, and to provide intelligent advisory to plant
personnel. While components which address portions of this entire process have been under
investigation for the past decade, full integration of the various qualitative and quantitative
support tools remains to be realized. Needed developments in process control have been
discussed in an earlier session and hence will not be reiterated here, except to note that control of
batch and other intentionally dynamic processes needs to be given considerably more attention.
Finally, the optimization of models consisting of differential algebraic systems and especially
differential algebraic systems with discrete elements is essential to the realization of the vision
for process operations. The latter type of so-called hybrid systems is particularly relevant to
process which involve batch and semicontinuous operations.

The overall goal of these decision support methodologies for the process is to realize the
integrated model-centered paradigm for process operation shown in Figure 4. Under this
paradigm all of the decision levels of the operational hierarchy are fully integrated through the
shared use of consistent robust models. Models serve as the central repository of process
knowledge. Information flows from the lower levels to the higher levels to ensure that decisions
fully consistent with the status and capacity of the production resources are made.

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 Enterprise
Data

Planning Supply
Logistics

Scheduling Capacity
Manpower

Consistent
Plant-wide Plant-wide
Robust Management Optimization

Models Automation
Process Control
Unit
Transient Automation
Management
Abnormal Situation Mngmt
Intelligent Decisions

Knowledge Soft Sensors

Rectification
Statistical Analysis

Process Sensors
On-line Monitoring
Redundancy

Figure 4. Integrated Model-Centered Operation

The third area of need is in the development of tools to support the overall business decision
processes. The objective is to expand the envelope beyond the process itself and to encompass
the business processes that are essential to driving manufacturing and the entire supply chain .
The tools include improved sales and market forecasting methodologies, supply and logistics
planning techniques, methodologies for quantitative risk assessment, optimization based plant
scheduling methods, business modeling frameworks, and approaches to dynamic supply chain
optimization. Optimization-based scheduling requires the solution of very high dimensionality
models expressed in terms of discrete 0-1 variables. The key need is to be able to solve
scheduling problems with hundreds of thousands of such variables reliably and quickly. Such
capabilities need to be extended to allow treatment of models which encompass the entire supply

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chain and to quantitatively address business issues such as resource and capital planning
associated with the supply chain, siting of new products, and the impact of mergers and
acquisition on the supply chain.

Finally, in order to realize the benefits of the developments in the other three areas, it is
necessary, indeed essential, to create training methodologies for the workforce. These computer-
based training methodologies must make efficient use of students’ time, recognize differences in
levels of expertise, and employ extensive visualization tools, including virtual reality
components. Methods must also be developed to aid process staff in the understanding of models
and the meaning of the solutions resulting from the various decision support tools which are
based on these models. Such understanding is critical both to the initial adoption of such models
and to the continuous improvement process since it is only from understanding the constraints of
the existing operation and their implications that cost effective improvements can be
systematically generated.

In conclusion, the process operations specific information systems and technical

computing developments outlined above are essential to the realization of the goal of the
dynamically optimized supply chain. Continuing increases in computing power, network
bandwidth, and availability of faster and cheaper memory will no doubt facilitate achievement
of this goal. However, the scope and complexity of the underlying decision problems require
methodological developments which offer effective gains that are orders of magnitude beyond
the likely increases in raw computing power and communication bandwidth. Process-oriented
technical computing really does play the pivotal role in the future of process operations.

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