feature process modelling

Solving the Right Problems

Process modelling has come (and will continue to go) a long way
Costas Pantelides
PROFESSOR OF CHEMICAL ENGINEERING, IMPERIAL COLLEGE LONDON
AND MANAGING DIRECTOR, PROCESS SYSTEMS ENTERPRISE

HERE is a joke about a man who has just dropped his

also attempts to provide a perspective of some of the major

keys accidentally while walking along the road. Its a

developments that we expect to see over the next decade.

dark night, and there is no street light on his side of

the road. So, he crosses the road to look for his keys under the
street light on the other side.

Plant-wide optimisation: getting it right

Much of model-based engineering is concerned with opti-

Its an old joke and arguably not a very funny one. But it does

mising some aspect of the design or operation of a process.

bring to mind some of our past practices in using mathematical

Most chemical engineers are familiar with the idea of using

models for process engineering, and how the limitations of the

mathematical models to analyse and improve the performance

available technology had sometimes led us to solving not quite

of a reactor or a separation unit. But optimising a reactor in

the right problems. Happily, process modelling technology has

isolation is often of limited value as it fails to take into account

progressed vastly over the last decade, to the extent that we

the difficulty or cost of separating the reaction effluent into

can now address many of the problems that matter and, with

the desired products, recycled materials and waste products.

some engineering judgment, trust the answers that we get.

Similarly, optimising the separation section on its own fails to

This article explains what problems we can now solve

that we could not before, and how this has happened. It

consider the effects of recycles on the feed composition to the

reactor.

SEPTEMBER 2016 | The Chemical Engineer | page 28

feature process modelling

So, for any optimisation to be truly meaningful, the

In practice, this means we need to rely on an automatic search

envelope of the system we consider needs to be drawn wide

procedure essentially, a rigorous mathematical optimisation

enough to encompass all relevant interactions. And, to take full

algorithm.

advantage of the potential of the process, it needs to consider

all the decision variables at the disposal of the engineer. These
decisions relate to individual unit operations (for example, the

Plant-wide optimisation: why is it possible now?

size and geometric aspects of each reactor or the design of a

One of the most significant developments in process modelling

distillation column), and, potentially, to the overall structure

over the last decade is our ability to reliably solve such mathe-

of the process (eg choices between technological separation

matical problems, formidable as they may be. This progress is

or heat integration alternatives). Of course, the optimisation

the result of a combination of developments, in particular in the

also needs to take account of all the constraints under which

area of equation-oriented process modelling technology 1. We

each and every part of the system needs to function from

can now routinely build models of equipment that incorporate

the fundamental safety of the plant to the operability of the

all the known physics and chemistry; we can formally validate

individual pieces of equipment and the ability of the process

these models using laboratory or pilot-plant data from targeted

to meet product specifications.

experiments specifically designed not to replicate the real

plant but to characterise specific physical phenomena, such

for any optimisation to be truly meaningful,

the envelope of the system we consider
needs to be drawn wide enough to
encompass all relevant interactions

as reaction kinetics or heat-transfer characteristics in packed

beds; we can integrate the equipment models within models
of the entire plant, and the modelling tools are now actually
robust enough to solve these models with minimal user intervention; and finally we can solve the underlying constrained
optimisation problems using rigorous mathematical algorithms

The accuracy of any optimisation calculation results will

that can handle combined discrete and continuous decisions.

depend on the accuracy of the underlying model itself. In

Such algorithms have been around in various forms for several

practical terms, an inaccurate result may actually violate

decades now. The real breakthrough in terms of their effective

some of the important constraints mentioned above, render-

use for plant-wide optimisation came more recently via their

ing the whole exercise rather pointless. If we are slightly more

incorporation within modelling environments that can handle

fortunate, our solution may just be sub-optimal, failing to

reliably the immense complexity of the nonlinear equality

realise the full potential of the process. Of course, to some

constraints (ie the modelling equations themselves) via new

extent model accuracy is a relative concept as no model is

concepts such as automatic model reduction, automatic model

100% accurate. However, for this type of calculation to be

initialisation procedures, and other symbolic manipulations.

meaningful, the model must be able to determine the influ-

In fact, the main cost of applying advanced model-based

ence of the decisions at our disposal on the key performance

optimisation is incurred in constructing and validating the

indicators (KPIs) of the process within the accuracy demanded

plant model. Interestingly, this activity is no different to what

by our business objectives. For example, in a well-established

needs to be done in any case to perform the well-established

continuous process, a key objective might be to reduce raw

plant simulations. Thus, the additional cost of going from

material consumption by a couple of percentage points; the

basic

underlying model therefore needs to predict product yields

relatively small.

simulation

to

sophisticated

optimisation

is

often

within this accuracy. Using idealised reactor descriptions,

such as continuous stirred tank or plug flow models, or shortcut separation models for such calculations does make the

Plant-wide optimisation: an industrial case study

mathematics simpler but may lead to optimal solutions of

A good example of the potential impact of the above develop-

questionable value.

ments was provided by an industrial case study published by

The overall effect of having to use increasingly more

REPSOL2 on the design of a new propylene oxide process via the

detailed unit operation models over increasingly wider

hydrogen peroxide route. The process involves a liquid-phase

process envelopes is that we end up having to deal with an

exothermic reaction being carried out in a multi-tubular fixed-

increasingly larger mathematical model potentially being

bed reactor, and a large number of distillation columns. The

described by several hundreds of thousands of equations. On

process design was optimised using a plant model comprising a

top of this, to fully explore the decision space, we need to

very detailed model of the reactor and detailed stage-by-stage

consider simultaneously many often several tens or even

models of the columns. There were 49 decisions, including

hundreds of decisions, some of which are continuous and

discrete variables describing the heat integration options, and

some are discrete. Even if we could simulate our system quite

the existence or not of some of the columns. The economic

accurately and efficiently, human capacity for considering

performance of the solution obtained using the techniques

more than a handful of decisions at a time is quite limited.

described above was quoted as being tens of millions of euros

SEPTEMBER 2016 | The Chemical Engineer | page 29

feature process modelling

per year better than that of a design obtained using conventional

and other considerations.

process flowsheeting technologies coupled with trial-anderror simulations.

The models of the individual NGL and LPG plants were

comparable in detail to those that would typically be used for

However, despite these impressive benefits, mathemati-

optimising individual plants along the lines discussed earlier

cal optimisation is not a replacement for engineering skill and

in this article. These models are coupled with each other and

judgment. The latter are still required in abundance in order

with detailed models of the compressor stations at the oilfields

to identify all pertinent constraints, to determine the decision

and of the connecting pipework, to form an overall system

variables to be considered and their valid ranges, and to

model comprising about 300,000 equations. The optimisation

formulate correct objectives.

considers 77 decision variables relating to the individual plants

and to the entire system, and takes account of 32 operational

Beyond the single plant

and product specification constraints.

This is obviously a non-trivial problem, and its solution

Being able to reliably optimise the design or the operation of

on a desktop computer using current technology takes just

entire process plants is itself a major step forward from where

over six hours. So, do the results warrant going to all this

we were not very long ago. But what about systems that involve

trouble, compared to the much simpler approaches that have

significant interactions between multiple plants and poten-

traditionally been used for this kind of task, often under the

tially other assets? Unsurprisingly, the arguments made earlier

name of supply-chain optimisation? The answer does seem to

for the case of whole plant optimisation also apply to these

be an emphatic yes! For typical scenarios, the study reports

larger systems. In particular, considering individual plants

that the optimisation results in increased profitability of the

on their own may not lead to optimal decisions; instead, the

order of 5% - a very substantial figure given the magnitude of

system envelope needs to encompass all of these interact-

this operation.

ing components. And not paying sufficient attention to the

degree of accuracy of the models of the individual components

end-use product performance

may leave us with optimal solutions that either cannot be

implemented without further adjustment, as they violate one or

For

basic

more of the constraints within which each plant has to operate,

manufacturing operations is usually guided entirely by

or are sub-optimal as they are far too conservative instead of

relatively simple specifications on product purity. However,

pushing aggressively against these constraints. With the large

for

money flows that are typical in these larger systems, such

agrochemicals and consumer goods, many of the specifications

sub-optimality can be terribly expensive.

of relevance to manufacturing are actually related directly to

more

and

complex

intermediate

products,

chemicals,

such

as

optimising

pharmaceuticals,

the products performance in the context of its end-use.

From the technological point of view, optimising

such complex systems poses all the same
challenges as plantwide optimisation

For example, in the case of a drug tablet, an important

performance consideration is the bioavailability of the drug,
a measure of the amount and concentration of the active
pharmaceutical ingredient (API) that ends up in the patients
blood. Bioavailability is keenly affected by several decisions

From the technological point of view, optimising such complex

along the manufacturing chain of the API (eg the size of the

systems poses all the same challenges as plantwide optimisa-

API crystals within the tablet) and its incorporation within

tion, only exacerbated by the increased scale. However, many of

the drug product (ie the strength of the tablet itself). It is also

these problems are already within the scope of existing process

affected by a host of non-manufacturing decisions such as the

modelling technology.

API amount within each tablet, the frequency of taking these

A convincing illustration of the above points has been

tablets and whether they are taken with or without food.

given by a recent study3 by the Basra Gas Company, a Shell

The important point here is that there is no set of unique

joint venture in Iraq. The study looked at the optimisation of

values for the manufacturing decisions that lead to a given

the daily operation of natural gas production and processing

bioavailability. Arbitrarily imposing a set of target specifica-

via a network of four oilfields producing associated gas, two

tions that happen to deliver the desired bioavailability may pose

processing plants comprising multiple natural gas liquids

a manufacturing challenge that is uneconomic, too difficult, or

(NGL), and liquefied petroleum gas (LPG) trains, all connected

even impossible to meet. Overall, there is a strong argument

via a pipeline network spanning a wide geographical area

for simultaneously optimising the entire chain, including both

in southern Iraq. In this particular case, in addition to the

manufacturing and biological steps.

decisions associated with the operation of the individ-

Might such a massively integrated approach be a step too

ual plants, it is also important to decide how to divide the

far in view of the demands it would pose both on technolog-

gas produced in each oilfield between the processing plants,

ical capability and on organisational structures within the

taking account of daily demands, equipment availability

pharmaceutical companies? Well, probably yes until recently.

SEPTEMBER 2016 | The Chemical Engineer | page 30

feature process modelling

However, this holistic vision of systems-based pharmaceu-

variables may vary over wide ranges, and additionally

tics is now gaining significant traction in the industry. In

the external disturbances are subject to uncertainty.

particular, it is the subject of an industrial alliance among

Further uncertainty is introduced by the models own

Pfizer, Eli Lilly and Process Systems Enterprise that is working

imperfections. Ultimately, we need global system

towards developing a comprehensive set of tools and method-

analysis techniques that will describe the process

ologies that will translate this vision into a practical reality.

KPIs not as point values but in terms of probability

distributions which will allow us to quantify the risks

Where do we go next?

associated with our decisions. Most importantly, they

will also help us reduce these risks by better targeting

These are exciting times for model-based process engineer-

our efforts towards those specific aspects of our process

ing. To the relief of those of us who have been working in this

that are primarily responsible for the uncertainty in our

area over the past few decades, many of the benefits that we
have been promising are beginning to be realised, and they do
appear to be quite considerable in many cases.

KPIs.
Model-based process operations.
Most of the applications discussed in this article relate

So where do we go from here? Undoubtedly, much of the

to activities carried out during in either the R&D or the

development over the next few years will be in extending all

engineering design phases of the process lifecycle. But

these recent trends, applying them to an ever broader range

the complete benefit of the model-based engineering

of sectors of the process industries, using ever-wider system

approach will only be realised once it is also applied

envelopes and ever deeper, more detailed models of the

to process operations after all, this is where money

individual system components. All this will most probably

is actually being made! One can envisage a host of

require an order of magnitude increase in the size of mathe-

powerful model-based applications supporting process

matical model that will need to be handled, and potentially a

operations, such as providing real-time estimates of

2-5 times increase in the number of decisions that will need

KPIs that cannot be measured directly, forecasting

to be explored. Without wishing to underplay the magnitude

future behaviour under one or more potential scenarios,

of these technical challenges, I believe that they can and will

determining up-to-date optimal steady-state set-points

be addressed successfully given the continuing advances in the

or dynamic trajectories, and ultimately controlling the

software architecture of process modelling tools, the increas-

plant itself in real time. But most of these applications

ing efficiency of combined symbolic/numerical solvers, and the

can be practically useful only if they are based on

exploitation of developments in high-performance computing

reasonably accurate descriptions of the plants transient

hardware and infrastructure, such as cloud computing.

behaviour. Obtaining such models has been a major

However, hopefully the future is not going to be just more

bottleneck to date but this is becoming less so now that

of the same, only bigger. Already some more fundamental

detailed first-principles models are being more widely

advances are discernible in the medium-term horizon:

used at earlier stages of the process lifecycle4. The

challenge for the next few years will be to demonstrate

Incorporating auxiliary material design decisions in

that complex computations, such as state estimation and

process optimisation.

dynamic optimisation, that underpin these applications,

The choice of auxiliary process materials, such as

can be performed with the required reliability and speed

solvents, entrainers and catalysts, can have a significant

when applied to such large models.

effect on process performance. At present, these

decisions are usually taken based on experience and

References

other semi-empirical considerations, prior to the

main optimisation that determines the plant design

1. Pantelides, CC, Nauta, M and Matzopoulos, M, Equation-

and operational decisions. However, advances in

oriented Process Modelling Technology: Recent Advances and

computational and physical chemistry are beginning to

Current Perspectives, in Proceedings of 5th Annual Takreer-

enable us to include decisions relating to the chemical

Idemitsu Workshop, Abu Dhabi, 2015, bit.ly/2blB1TM.

structure of these auxiliary materials directly within the

2. Martn-Rodrguez, H, Cano, A and Matzopoulos, M, Improve

process optimisation, thereby taking full account of the

Engineering via Whole-plant Design Optimisation, Hydrocar-

interactions between all types of decision.

bon Processing, December 2010.

Understanding and characterising global system

3. Aluma, D, Optimisation of Regional Gas Production and

behaviour under uncertainty.

Processing Network, Advanced Process Modelling Forum,

Almost all of our model-based calculations are currently

London, April 2016.

performed at specific points in the space of the decision

4. Pantelides, CC and Renfro, JG, The Online Use of First

variables and any external disturbances affecting

Principles Models in Process Operations: Review, Current

the process. However, in practice, all of these input

Status and Future Needs, Comput Chem Eng, 2012, 51, 136-148.

SEPTEMBER 2016 | The Chemical Engineer | page 31