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This year's MODEL

15 Jan 2000
Stuart Nathan talks to the process simulators at Imperial College's Centre for Process Systems
Engineering - the world's largest concentration of process engineering research expertise, with
added MBAs
`The model is the message,' declares Sandro Macchietto, punctuating his remark with a palmsdown gesture towards the tabletop. The dapper Italian professor of process systems engineering at
Imperial College is clearly keen to explain his subject. `What we do here is to improve processes;
and we do that by making models. Once we've done that, only then can we evaluate and optimise.'
Macchietto heads what he claims to be the largest concentration of research into the process
industries on the planet. With 100 full-time researchers, the Centre for Process Systems Engineering
(CPSE) is about three times larger than its nearest rivals, he says. Around half of its 4 million annual
turnover comes from the Engineering and Physical Sciences Research Council (EPSRC), the rest
coming from the European Union and industry.
Perhaps best-known as the birthplace of the best-selling process simulation package, SPEEDUP,
which it sold to Aspen Technology in 1991, the CPSE is an interdisciplinary research centre. Its
research sta include chemical engineers, electrical and control engineers, computer scientists
specialising in both software and hardware, `and even a couple of MBAs,' Macchietto notes. `It's no
good coming up with all these wonderful ideas if they don't make commercial sense.' A consortium
of companies support the centre, including ICI, DuPont, and Honeywell.
Macchietto is therefore ideally placed to predict the future for process plant design. `At the
moment, we still see companies going for economies of scale, and for certain products that will
continue. But things are changing. There's an emphasis now on customisation of products. What

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will become increasingly important is the design of multipurpose plants that would be exible and
able to cope with a wide range of products. We'll see economies of scale giving way to the
economies of exibility.'
But there are still problems, he says. Multipurpose plants are in a near-constant state of ux, and
the current generation of process simulation packages is very good at providing models of steadystate processes, but they can't cope when the process is starting up or shutting down, or when
conditions are changing to make a new product grade. `There are a huge range of variables to cope
with,' explains Macchietto. `Some vary over time, like temperature, giving us very large partial
dierentials that have to be integrated. Others are discrete variables - for example, a valve can be
open or closed, a stirrer on or o. What we need - and what we're working on now - are new
languages and environments that will allow us to optimise these dynamic processes.'
The centre's new baby is known as the general process modelling system, or gPROMS. The project is
led by Costas Pantelides, who helped develop SPEEDUP in the 1980s and now hopes to cap this
achievement.
`Most of the things that are do-able with simple models have already been done,' Pantelides
comments. Older simulation tools may be able to optimise processes up to 97-98 per cent of their
maximum theoretical eciency, he states, `but for a pharmaceutical rm, that last 2-3 per cent
could represent hundreds of millions of pounds in prot.'
For example, current modelling packages can only deal with perfectly-mixed reactors. `This doesn't
happen in the real world. Products are often distributed - by size and shape in the case of
crystallisation, which is very common in pharmaceuticals; by molecular weight in polymerisation
reactors; by spatial position in tubular reactors or packed bed absorption systems.'
The system works by modelling both the processes inside the plant and its operating procedures in
terms of what Pantelides calls `hierarchies'. For example, a separation unit might consist of four
linked distillation columns handling dierent mixtures. These have top, middle and bottom sections
where dierent processes are at work. Each of these contains a series of linked trays, with vapour
passing up and liquid running down. And the action of each tray can be described in terms of the
formation and behaviour of bubbles of vapour. Together, these stages give a very accurate view of
something that, in the past, would have been treated as a `black box', with so much of a mixture
going in and so much of its components coming out.
Similarly, process operations can be broken down. Starting up the separation system consists of a
series of operations - lling up a reboiler tank, opening a reboiler steam valve, and so on. `There
can be tens of thousands of steps, and each will have a distinct eect on the plant's dynamic
operating prole,' comments Pantelides. g28
The gPROMS team has recently nished a project to make a virtual model of a plant making the
plasticiser dioctyl phthalate (DOP) Mitsubishi Chemical. Its production process, which involves the
esterication of 2-ethylhexanol (2EH) with phthalic anhydride (PA) with a homogeneous catalyst in a
batch reactor, is several decades old.
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Mitsubishi was suering from a problem quite common in the speciality chemicals sector - batch
processes tend to operate to tight margins. In Mitsubishi's case, the margins on the DOP process
were down to 1 per cent of the price, leaving it close to making a loss.
The process has complex kinetics. Two reactions occur: a fast, irreversible reaction between PA and
2EH to form (mono)octyl phthalate; and the reversible formation of the diester from this and more
2EH, which proceeds by competing catalytic and non-catalytic pathways.
The gPROMS model had to simulate three components: the reactor, the separator and the reux
drum. There were just six factors the operators could vary: the rates of addition of PA, fresh 2EH
and recovered 2EH to the reactor; the rate of steam supply to the heating coil; the pressure inside
the reactor; and the amount of catalyst. Despite this, however, the model consisted of over 2000
dierential and algebraic equations.
The result showed that the PA should initially be fed into the reactor simultaneously with recovered
2EH and, as the reaction proceeds and the PA feed nishes, the recovered 2EH is replaced with a
fresh supply. Meanwhile, the optimum temperature prole keeps within the bounds specied by
the product purity, but goes as close as possible to the upper boundary as esterication begins. This
cut the operating costs by 1 per cent - enough to double the potential prots from the process.
gPROMS is currently being tested by chemical engineering departments at 87 universities. It is being
used to model systems like continuous polymerisation, where the conditions are changed
frequently to make dierent grades, and also by unit operations designers, who are using it to make
detailed models of what happens inside new equipment. `I can see a time where a single package
like this could be used to design an entire complex - from each piece of equipment to the nal
formulation and distribution network,' Pantelides predicts.

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