Meeting the Challenges

Meeting the Challenges

Innovations for refinery-

wide modelling, simulation
and optimisation
The challenges that the petroleum refining industry faces worldwide at the start of
the 21st century are daunting. Large investments will be necessary to comply with
new and strict environmental regulations. Specifications for motor gasoline are
being tightened. The general trends are very clear: Sulphur will be reduced, lead
will be phased out, and benzene as well as total aromatics will be reduced.

I
n this paper the authors discuss a range of new
modelling technologies available to meet these
challenges. Emphasis is given to the benefits of
judicious use of mathematical models that may be
used to simulate and thus screen alternatives for meet-
ing product specifications. Mathematical models of
simple and complex refineries are becoming strategic
assets of small and large companies. Implemented
properly, they can be used to find solutions to many
problems faced by refineries in a very cost-effective
manner. UOP has developed state-of-the-art technol-
ogy for implementation of critical models in various
simulation environments to facilitate the use of such
studies.
The implementation is based on modular technology
that allows users, to link their model to any simulation
environment, to perform simulation, data reconciliation
and optimisation studies. Additionally, this modular
approach allows the use of modern statistical estima-
tion theory to be used in order to tune adjustable model
parameters from pilot plant and/or commercial data.
This is necessary to establish the ground rules for
model performance and fidelity.
The UOP suite of models also features detailed two-
phase fixed and moving bed reactors (e.g., catalytic
reforming, fluid catalytic cracking), as well as new tech-
nology to characterise streams from bulk properties
and to allow connectivity of multiple refinery units within
the same simulation framework.
Introduction
The reduction and elimination of lead in gasoline is
well advanced worldwide. The majority of the refiners
now produce a high proportion, if not all, of their gaso-
line without lead. To meet the octane and benzene
challenge, many refiners have installed C 5-C6 isomeri-
sation units to increase the octane of hydrotreated light
straight-run (LSR) naphtha prior to gasoline blending.
Typically, 80% or more of the benzene in the gasoline
pool comes from reformate, which then becomes the
best target for benzene reduction. Either of two basic
approaches can be adopted: minimise benzene forma-
tion by removing benzene precursors from the reformer
feedstock, or fractionate out light reformate for subse-
quent conversion or extraction of the benzene. UOPs
Penex-Plus process was developed to reduce the ben-
zene content and increase the octane of gasoline by
accepting feedstock containing more than 5 vol-%
benzene. The integrated benzene-saturation section
provides good control of the highly exothermic reac-
tion of benzene with hydrogen. Saturating benzene
causes a loss of octane, but because of subsequent
isomerisation of the C 6 paraffins and naphthenes, the
Penex-Plus process yields an increase in the octane of
the product.
The issue of other heavier aromatics in gasoline is
more complex. The aromatics in gasoline are of course
a major source of octane, both research octane number
(RON) and motor octane number (MON). The main
source of toluene, ethylbenzene, xylenes, and C 9+
heavier aromatics is the reforming unit. The secondary
source of aromatics is the fluid catalytic cracking (FCC)
unit. To substantially reduce the concentration of aro-
matics in gasoline but maintain its octane, large
quantities of oxygenates or alkylates must be blended
into the gasoline to substitute for the octane of the
missing aromatics.
It is evident from the above considerations that the
issues in the production of gasoline with the current
strict specifications are very complex. In this paper we
concentrate on the role of mathematical models and
simulation in general, in meeting these challenges. More
specifically, we will discuss how, by building suitable
mathematical models of various refinery process units

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and properly connecting these units, refiners can find Isomerisation reactor temperatures
solutions to complicated and non-intuitive problems Reforming reactor temperatures
quickly and cost-effectively. FCC feed quality and rate as well as recycle rate
FCC riser temperature
Innovations in refinery-wide simulation and FCC cat/oil ratio
optimisation Miscellaneous separation targets downstream of the
The typical gasoline refinery complex shown in refinery

Typical constraints on the

Light Ends simulation or optimisation
Gas Plant may include gasoline prop-
erties (such as research and
motor octane and Reid va-
Isom pour pressure), limitations of
the reactor heaters in the
Splitter

Gasoline Pool
Crude Fractionation

Naphtha Platforming section, limits of

the recycle gas compressor,
and concentration of ben-
zene and aromatics in the
Reformer
reformate as well as the
Kerosene gasoline product. In the
Hydrotreating Penex unit section, typical
constraints include tem-
Distillate peratures in the lead and
Hydrotreating
lag reactors and the capac-
AGO ity of the hydrogen makeup
FCCU Alky gas compressor.
The refinery-wide model-
ling and simulation of the
multiunit complex shown in
Flasher Visbreaker Figure 1 raises some criti-
cal issues regarding the
Figure 1. A Typical Gasoline Refinery Complex performance of tools that
may or may not be available
in a commercial refinery.
Figure 1 includes crude distillation, hydrotreating of These issues can be classified into the following cat-
middle distillates, a naphtha splitter, a Penex/ egories:
de-isohexanizer (DIH) unit, and a CCR Platforming unit;
in addition it includes a cat cracker, alkylation plant, Modelling issues
gas processing and gasoline blending facilities. Methodologies for feed characterisation to support
Additional complexity can be added by including a rigorous kinetic models
residual reduction unit, such as a coker. The selection Methodologies for incorporating rigorous kinetic mod-
of the optimisation objectives is usually specific to the els described by systems of differential and algebraic
refinery. equations into the simulation environment
Amongst the various optimisation objectives of a Methodologies for feed characterisation to support
refinery mathematical model, the most probable are empirical models
either improving some type of profit, which tends to Methodologies for incorporating empirical models de-
increase gasoline production, or reducing cost, which scribed by systems of differential and algebraic
tends to maximise the yield of gasoline per barrel of equations into the simulation environment
feed. Some of the key process variables within the Methodologies for providing the connectivity between
application scope may include: different simulations (subflowsheets or flowsheet col-
Feed to the refinery lections of process units) in an integrated environment
Naphtha splitter cutpoint Models for calculated properties of gasoline blends
Reformate octane Methodologies for recycle loop operations

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Meeting the Challenges
Data analysis issues
Data analysis for identification of systematic and gross
errors
Data reconciliation for smoothing the random errors
Tuning of the models to the commercial test runs to
increase their fidelity and confidence levels of the
people that will exercise them.
Optimisation issues
Identification of the proper object function(s)
Gathering of the proper cost data
Identification of the scope of the optimisation prob-
lem: on-line or off-line optimisation, single unit or
multi-unit optimisation.
An analysis of the modelling, optimisation and data
issues along with some solutions proposed by UOP are
presented in detail in the sections that follow.
Feed characterisation for kinetic and
empirical models
Detailed feed characterisation is a critical require-
ment for the successful implementation of simulation
technology in a refinery complex. This requirement
arises from the need to implement rigorous kinetic
models for the reactor models that include pure com-
ponents in the underlying reaction mechanism.
Complete information about these pure components is
not available on-line. As a result, robust feed charac-
terisation procedures need to be developed.
The calculation naphtha like feed composition that
was developed at UOP uses P(araffin) O(lefin)
N(aphthene) A(romatic) analysis results, ASTM-D86 dis-
tillation curve, and specific gravity of the naphtha feed.
In mathematical terms the feed characterisation prob-
lem can be formulated as follows:
minimize:
subject to:
where:
x = the unknown composition vector
(x) = a non-linear function of the thermodynamic
state of the stream
= a penalty factor
P(x) = a penalty term that accounts for errors in the
measurement of the ASTM D86 boiling point
distillation curve
h(x) = constraints on the PONA data and specific
gravity.
The feed characterisation model may include addi-
tional constraints as further information, for example,
detailed analytical information on carbon-atom break-
36 HYDROCARBON ASIA, NOVEMBER/DECEMBER 2001
down within the PONA groups, becomes available.
Although this information is usually not available on-
line, it can be augmented when lab data become
available.
This feed characterisation procedure may be further
enhanced with data reconciliation by incorporating in-
formation that is available from the local upstream and
downstream units. The feed composition greatly af-
fects the performance of the reactors in terms of heat
generation. Consequently, reactor temperature infor-
mation can be used to modify the base composition of
the naphtha feed. This approach requires accurate re-
actor models and elimination of other disturbances
such as catalyst deactivation or poisoning as the prob-
able cause of the model-plant mismatch.
The feed characterisation problem also can take a
different form. To demonstrate this problem, consider
a multi-unit simulation that involves a crude tower and
a naphtha complex. If the feed to the naphtha splitter is
to be connected to an upstream crude distillation unit,
the connection must be made in a thermodynamically
consistent manner. In general, the simulation stream
definitions around the crude unit are vastly different
from the ones required by the Platforming and isomeri-
sation models, which are based on pure components.
UOP has implemented the concept of stream finger-
printing technology that connects two different
manifestations of the same stream: the upstream mani-
festation that in general includes light components and
pseudo-components that are derived by an oil charac-
terisation, and the downstream manifestation that
consists of a slate of pure components recognised by
the kinetic models for reforming and isomerisation.
Similar technology applies to the cases where a
pseudo-component based stream will have to be linked
to empirical reactor models. The pseudo-component
manifestation is converted to bulk properties such as
D1160 curves, API gravity, molecular weight and UOP
K that are usually recognised by the reactor model.
Reactor model implementation in commercial
simulator environments
Rigorous kinetic as well as empirical reactor models
are critical components in refinery wide simulation. A
wide range of activities, including fundamental research,
process development and process engineering, sup-
ports the development of such models at UOP. UOPs
laboratories, pilot plants and commercial units provide
an unparalleled wealth of data for the validation and
improvement of these models.
The reactor models usually comprise sets of differen-
tial and algebraic equations and must be implemented
separately from the other unit operation models that
are available in the process simulator. Our implementa-
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 sistent manner.
Most of the available flowsheet
Bulk Data Based Reactors
simulation packages that are
used in refinery simulation and

RX Output
Bulk Data
optimisation include specific tech-
Feed nology for the incorporation of such
Calculation Product
Lights Engine Lights
reactor models. Figures 2 and 3
Pseudocomponents I
Properties
Pseudocomponents II show schematically how a kinetic
Properties
based and/or bulk data based reac-
tor model would fit into such an
Figure 2. UOP bulk data based reactor model implementation environment. In a typical implemen-
in flowsheets tation, simulator streams are
mapped to streams recognised by
the reactor model. When the model
executes in simultaneous solution
Component Based Reactors mode, it supplies the effluent on de-
mand from the simulator solver. This
Kinetic Lumps

Kinetic Lumps

effluent is subsequently mapped into

the simulator stream structure.
Feed Calculation Product Implementing reactor models in-
Pure Components Engine Pure Components volves two separate aspects:
Properties Properties
A communication wrapper
between the model and the ex-
Figure 3. UOP pure component based reactor model implementation ternal simulator solver engine.
in flowsheets This wrapper may take the form
of an in-process OLE server or
some other procedure.
tion of the kinetic based reactor models is summarised The numerical algorithm used to supply the external
in the following equations: solver with the reactor effluent information stored in
the form required by the particular solver.

The communication wrapper is based on the func-

tional specifications imposed by the simulation software
vendor. State-of-the-art numerical algorithms are used
for the calculation of the reactor effluent. UOP has
developed very efficient methods for implementing dif-
ferential systems in a simulation environment. UOP has
tried these methods in a number of complex flowsheets,
including isomerisation, catalytic reforming, and linear
alkyl-benzene production and fluid catalytic cracking.

Data reconciliation and parameter estimation

where Fj is the molar component flow rate, FT is the
total stream flow rate, R j is the component reaction
rate, B is the bulk density, V is the reactor volume, T is
the reactor temperature, P is the pressure and H is the
specific molar enthalpy.
The use of the specific molar enthalpy H as the pre-
ferred state variable in our implementation allows us to
model the two-phase reactors very effectively without
having to resort to ambiguous definitions of the heat
capacity terms and the heats of reactions in a two-
phase environment. In addition, phase transitions within
the reactor are modelled in a thermodynamically con-
In a multi-unit optimisation, the probability of simul-
taneous steady state across the entire complex
decreases with the addition of new process units to the
optimisation scope. With good process models, plant-
to-model mismatch can be identified locally and remains
relatively constant over time. As a result, the multi-unit
complex can be broken into a collection of separate
sections. The reconciliation of process data and model
parameters is updated as the individual sections reach
steady state.
The traditional model-based data reconciliation prob-
lem can be formulated as follows:

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Meeting the Challenges
Process measurements are subject to gross or sys-
tematic errors as well as random errors. Prior to
undertaking any simulation or optimisation task, the
gross and systematic errors must be removed, while
the random errors must be smoothed via proper statis-
tical techniques. UOP has developed the proper
mathematical and statistical technologies that are in-
corporated into the simulation environment in a
seamless manner and can be used to accomplish the
task of reconciliation and gross error detection.
Parameter estimation, although frequently done to-
gether with data reconciliation, is rather different.
Estimating parameters, such as reaction rate constants,
activation energies and other physical entities in reac-
tor models, must be done carefully and from controlled
experimental data. These data are usually supplied by
pilot plant experiments. The traditional parameter esti-
mation problem in the presence of multiple responses
can be cast into the following mathematical frame-
work:
where
UOP has developed rigorous estimation techniques
for the calculation of the adjustable parameters q from
experimental observations y u and postulated differen-
tial or algebraic models f(x, ) = 0. Upon completion of
the estimation, proper confidence intervals of the pa-
rameters are reported. Additionally a lack-of-fit analysis
is performed to determine whether the postulated model
38 HYDROCARBON ASIA, NOVEMBER/DECEMBER 2001
is correct, and if necessary an optimal experimental
design project is undertaken to improve the parameter
estimation or the model predictions.
Simulation and optimisation
Once the building of the refinery flowsheet has been
completed and the plant measurements reconciled, we
must make sure that the simulation agrees with past
plant performance before any optimisation studies are
undertaken. The process of tuning the simulation to
commercial data is rather complex and there are no
general rules for its accomplishment. Some guidelines
that UOP has developed from experiences from a
number of simulation and optimisation projects include:
The use of unit factors for a base case and monitor-
ing of these unit factors as a function of time
The estimation of adjustment factors to reflect the
catalyst condition in the commercial unit
The estimation of fractionation efficiencies to match
the separation targets
When the simulation has been tuned to the commer-
cial data, the process engineers can undertake the task
of performing modelling and optimisation studies. It is
critical to remember that no simulation can replace
good engineering judgement. Simulation or optimisation
results will always have to be discussed with technol-
ogy experts prior to their implementation.
Conclusions
New modelling and simulation technologies continue
to be developed by UOP to meet the needs of the
petroleum refining industry. New processes combined
with state-of-the-art automation software tools are be-
ing commercialised to improve refinery economics and
achieve better performance to meet the new and strin-
gent environmental standards for motor gasoline. These
standards will have a profound impact on the econom-
ics of the refining industry. UOP remains committed to
the successful implementation and use of modelling
technology and to profitable operations of all the proc-
ess units and its clients worldwide. HA
About the authors
This paper by Mike Caracotsios and Kurt Vanden Bussche
of UOP LLC Engineering Science Skill Center, Des
Plaines, Illinois was presented by Charles R. Hamlin,
General Manager of the UOP Asia Pacific Pte Ltd,
Singapore at the ARTC Computing Conference held in
Kuala Lumpur on 23 24 October 2001. Hydrocarbon
Asia would like to thanks both UOP and the authors for
permission to reprint the paper.
Enquiry Number 11/12-03
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