Abstract - selected

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Journal of Process Control
Volume 8, Issues 5-6, October-December 1998, Pages 355-368
ADCHEM '97 IFAC Symposium: Advanced Control of Chemical Processes

doi:10.1016/S0959-1524(98)00010-9 | How to Cite or Link Using DOI   Cited By in Scopus (99)

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Optimal operation of batch reactors —a personal view

Dominique Bonvin

Institut d'Automatique, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne,

Switzerland

Available online 3 December 1998.

Abstract

This paper presents a personal, thus necessarily subjective, view of the operation of batch
and semi- batch reactors. The emphasis is on safety, product quality and scale-up. Key
characteristics of discontinuous reaction systems are discussed, along with the resulting
implications for monitoring, control and optimization. The industrial needs are compared
with the research solutions proposed by academia. It is argued that, in industry, measurement
and modeling issues are often more important than the algorithmic aspects related to the
computation of control and optimization strategies. Major challenges and selected research
opportunities are discussed.

Author Keywords: batch industry; batch processes; batch reactor control; process
monitoring; optimal control; optimization
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Computers & Chemical Engineering

Volume 19, Supplement 1, 11 June-14 June 1995, Pages 357-368
European Symposium on Computer Aided Process Engineering 3-5

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Design and control of batch reactors : -An industrial viewpoint-

M. Friedrich and R. Perne

Bayer AG, Zentrale Forschung, 51368, Leverkusen, Germany

Available online 19 May 2003.

Abstract

Design and control of batch reactors provide challenging problems with respect to basic
functionality and safety of a process as well as product quality and yield related issues. In this
paper examples for the use of modelling, dynamic simulation and advanced control
techniques for industrial problems are given. They are evaluated with respect to economic
benefit as well as effort for development and implementation.

Author Keywords: Batch reactors ; process design; advanced control; operator training;
dynamic simulation; model based control; fuzzy control

Article Outline
Process dynamics and temperature control of fed-batch reactors

F. Szeifert, T. Chovan and L. Nagy

Department of Chemical Engineering Cybernetics, University of Veszprém, Veszprém, POB.

158, H-8201, Hungary

Available online 19 May 2003.

Abstract

The dynamics of a fed- batch reactor was studied using the detailed first principle model of
the system. The conditions of reaction runaway, the typical sources of hazardous operation in
fed- batch techniques are determined. Considering these conditions a model-based control
scheme is proposed to ensure robustness. When the stability criterion predicts that the range
of operation is safe the cooling is set to its maximum and the temperature is controlled by the
reactant feed. Otherwise the reactant feed is stopped and the flow rate of the cooling medium
is the control variable.

Author Keywords: Fed- batch reactor ; temperature runaway; tendency model; operation
safety; model-based control.

Article Outline

• References

Regular paper

Development of a mathematical model and a simulator for the analysis and optimisation of
batch reactors: Experimental model characterisation using a reaction calorimeter*1

J. M. Zaldívar , H. Hernández and C. Barcons

Joint Research Centre of the Commission of the European Communities, Institute for Safety
Technology, Process Engineering Division TP680, 21020, Ispra (VA, Italy

Received 20 November 1995; 

accepted 22 March 1996. ;
Available online 5 February 1999.

Abstract

The mathematical modelling of a bench-scale batch reactor is presented. The formulation of

the mass and heat balances leads to a set of algebraic-differential equations which, when
solved, produce the temperature and concentration profiles as a function of time. Emphasis
has been placed on a realistic description of such a reactor by incorporating an accurate
representation of the heat effects, such as the heat taken by the reactor wall, heat losses,
stirring power supply, heat of dilution, vortex influence on heat transfer area, and a model of
the heating/cooling circuits as well as their controllers.

To obtain the data necessary to simulate the dynamic behaviour of the reactor, a set of
characterisation tests was carried out. Once the different parameters of the model were
evaluated, some experiments were performed to compare with the predicted dynamic
behaviour obtained with the simulator. These experiments invluded the heating/cooling
dynamic behaviour with different fluids, and the neutralisation reaction between sodium
hydroxide and hydrogen chloride.

Author Keywords: Batch reactors ; Mathematical modelling; Numerical simulation;

Reaction calorimetry

Article Outline

Non-equilibrium effects on fast reactions in a heterogeneous batch reactor

William B. Zimmermana, ,
, P.O. Mchedlov-Petrossyanb and G.A. Khomenkoc
a
University of Sheffield, Department of Chemical and Process Engineering, Newcastle Street,
Sheffield S1 3JD, England, UK
b
Institute of Theoretical Physics, NSC, Kharkov Institute of Physics and Technology, Ukraine
c
Laboratoire d’Océanografie Côtière du Littoral, ELICO, Université du Littoral Côte d’Opale,
MREN, 32, Avenue Foch, 62930, Wimereux, France

Received 14 September 2004; 

revised 27 January 2005; 
accepted 27 January 2005. 
Available online 17 March 2005.

Abstract

Recent studies by the authors of the heterogeneous catalysis of fast binary reactions have
taken a dynamical systems approach, assuming that fast enough reactions are confined to a
manifold upon which surface equilibrium holds. This approximation makes substantial
simplification possible, for instance in the case of a batch reactor, it allows a naturally sixth
order system to be approximated by a two dimensional manifold for the dynamics of two
modified Thiele moduli. Nevertheless, a proper assessment of how much faster must the
velocity of surface reaction be than the velocity of mass transfer to the catalytic surface
before the quasi-equilibrium on the surface holds should be made. In this paper, a theory for
the systematic correction to infinitely fast reactions is made for large but finite velocity
reactions. It is compared to full numerical solutions to the model equations.
Recommendations about the regime of applicability of the quasi-equilibrium approximation
are made. In general, the predictions of the quasi-equilibrium theory hold for ratios of mass
transfer coefficients to reaction velocity ξ of less than 1/1000, with qualitative agreement in
regimes of less than 1/100. The general trend, however, is that the stronger the kinetic
asymmetry between the mass transfer coefficients of the reactants, the slower the reaction
rate can be and still have the quasi-equilibrium theory hold. A perturbation analysis
demonstrates that the quasi-equilibrium theory is a regular limit of the fast non-equilibrium
theory. In the irreversible case, a matched asymptotic analysis gives the same prediction for
the switch time from effective surface depletion of one reagent to the other as the quasi-
equilibrium theory. Furthermore, it gives an estimate of the smoothing out of the transition
zone with a temporal width of ξ1/2. It should be noted that the continual drive for improved
catalyst activities inevitably leads to mass transfer limited reactions, and thus this regime is
not uncommon.

Keywords: Heterogeneous reactions; Mass transfer; Batch reactors

Implementation of neural network inverse-model-based control (NN-IMBC) strategy in batch

reactors

N. Aziz1, ,
, M.A. Hussain2 and I.M. Mujtaba3
1
School of Chemical Engineering, Engineering Campus, Universiti Sains Malaysia, 14300
Nibong Tebal, Pulau Pinang, Malaysia.
2
Department of Chemical Engineering, University of Malaya, 59100 Kuala Lumpur,
Malaysia
3
School of Engineering, University of Bradford, West Yorkshire BD7 1DP, UK.

Available online 3 July 2007.

Abstract

Neural Network Inverse-Model-Based Control (NN-IMBC) strategy is used to track the

optimal reactor temperature profiles and its performance is evaluated through a few
robustness tests. A complex exothermic batch reaction scheme is used as a case study. The
optimal reactor temperature profiles are obtained by solving optimal control problems off-
line using Control Vector Parameterisation (CVP) and Successive Quadratic Programming
(SQP) techniques. The NN-IMBC strategy is evaluated in tracking both the constant and
dynamic optimal set points. Neural Network estimator is embedded to the strategy as the on-
line estimator to estimate the amount of heat released by the chemical reaction. The NN-
IMBC is found to be well performed in tracking both set points and accommodating changes
within its range of training. It also promises robust controller if it is trained with a wide range
of the reactor temperature covering all possible conditions of the process and is much easier
to implement compared to other typical types of controllers because no tuned parameter is
needed. Therefore, it can lead to efficient and profitable operation and provide a better
business decision making in setting up new plants or improving the existing operations.

Keywords: inverse model; neural network; batch reactors ; control

Modeling and Simulation of a Multi Phase Semi-batch Reactor
AUTHOR: Anna Nyström; Chalmers Tekniska Högskola.; Chalmers University Of Technology.; [2007]
KEYWORDS: MATEMATIK; MATHEMATICS; MATEMATIK; MATHEMATICS; TEKNIKVETENSKAP; TECHNOL
OGY; semi-batch reactor; modeling; simulation; optimization;
ABSTRACT: The operation of an industrial semi-batch reactor is modeled and the flow of one reactant is
investigated. In the reactor a strongly exothermic polymerization reaction takes place followed by a
slightly exothermic reaction, and the objective is to minimize the duration of the operation of the
process. Various operational as well as quality and safety related constraints have to be met during the
batch. The complete process model is derived from measurements, first principles, and reasoning about
effects on molecular level. This work has been performed in cooperation between Akzo Nobel Functional
Chemicals and Chalmers. We have increased the knowledge of one semi batch process and tried to
improve the production of thickeners by modeling the production process with the aid of mathematics. A
better understanding of the underlying principles including the chemical reaction heat, energy transfer
and the control system has been gained. The process model is simulated using MATLAB and SIMULINK.
The optimization is made through investigations of manually chosen EO profiles and simulations.
Piecewise constant EO profiles with up to three constant plateaus and varying levels have been used.
Simulations show that a 5 % increase in total batch time is possible, using a profile with two plateaus as
in the original, but with 20 % higher levels and no delay. A 10 % shorter batch time than today is
possible using a profile with three different plateau levels. However, in this a profile, a large portion of
the EO is added prior to the wanted reaction temperature is reached, which may result in a worsened
end product quality. In order to decide which profiles are acceptable, more research about the effect of
the reaction temperature used on the end product quality is needed.
Models of Ideal Reactors

Reactors are specified according to the following: discontinuously

operated (batch reactor), continuously operated (flow reactor),
and half-continuously operated (semi batch reactor). The ideal
borderline cases of continuous reactors are represented by the
ideally mixed continuously stirred tank reactor or the ideal plug
flow reactor.Below are shown (a) the temporal and (b) the
spatial dependence of the concentration of the reactant A (  
und ( ) under steady state conditions for the ideal continuously
stirred tank reactor, the ideal plug flow reactor as well as the
ideal batch reactor:

...
 Fig.1

The figure shows a) the temporal and b) the spatial dependence of the concentration of
the reactive component A for a continuously operated ideal stirred tank reactor. The
continuously added reactants are mixed immediately with the contents of the reactor
and products are constantly being removed. This borderline case is referred to as
"homogenous, steady state" which means the composition of the reactor mixture and
the reaction rate are identical at all times and at every spot for all components in the
reactor.
...

Fig.2

The figure shows a) the temporal and b) the spatial dependence of the concentration of
the reactive component A for the ideal plug flow reactor. The residence time is the same
for all parts and is equivalent to the mean residence time. The composition of the
reactor mixture is constant through the cross section of the reactor (radial) and no
mixing of the reactants occur in the flow direction (axial)(plug flow). At steady state the
concentration is all times constant at every point of the flow reactor. In accordance to
the reaction, a concentration gradient in flow direction (axial) appears. This borderline
case is referred to as "non-homogenous, steady state".
...
 Fig.3

The figure shows a) the temporal and b) the spatial dependence of the concentration of
the reactive component A for an ideally stirred batch reactor. It is also characterized by
a fully mixed content. The reactants are brought into the reactor prior to reaction and
the products are removed after of reaction-conclusion. The concentration of the
reactants decrease a) in time and are b) spatially constant. In this case, all particles
have the same mean residence time. This borderline case is referred to as
"homogenous, non-steady state" (regarding the operation of the reactor).
...

Fig.4

In practice, the use of countinuously stirred tank reactors in series (a cascade of

continuously stirred tank reactors) is widespread. In this case a stair-shaped
concentration profile of the reactants is achieved for the cascade of ideal stirred tank
reactors (see figure). With an increasing number of tanks (n) the observed
concentration change is similar to that of the plug flow reactor.
Whith an infinite number of tanks the dependance of the
concentration of the cascade of stirred tank reactors is equivalent
to the plug flow reactor. For a small number (n) of tanks the
residence time for a large part of the molecules differs from the
mean residence time (broad residence time distribution). A
higher number of tanks causes an adjustment towards the mean
residence time (narrow residence time distribution).
 Batch and semibatch reactor performance for an
exothermic reaction

M. D. Graua, J. M. Nouguésb and L. Puigjaner , b

a
 Mining Engineering and Natural Resources Department, Escola Universitàtia Politècnica de Manresa,
Universitat Politècnica de Catalunya, 61-73-08240, Manresa, Spain
b
 Chemical Engineering Department, Escola Tècnica Superior d’Enginyers Industrials de Barcelona, Universitat
Politècnica de Catalunya, 647-08028 Barcelona, Spain
Received 19 October 1998; 
revised 10 February 1999; 
accepted 19 February 1999. 
Available online 24 January 2000. 

Abstract
In this work, a study of a batch and semibatch reactor has been carried out based on a very exothermic reaction
between thiosulfate and hydrogen peroxide. The experiments were carried out in a glass-jacketed reactor of 5 l,
provided with different sensors and a data acquisition system. Thermal and kinetic studies were carried out
previously using an adiabatic batch reactor. Then, these results have been used for experiments in semibatch
mode of operation with heat transfer. Several experiments have been carried out at different operating conditions
(addition flow, initial temperature, initial concentration of reagents…). In batch and adiabatic mode of operation,
experimental measures of the reaction mass temperature provided concentration profiles of reagents and
products which have been compared to those determined by simulation. In semibatch mode of operation,
temperature profiles have also been simulated and validated with experimental results. An algorithm describing
the mathematical model has been developed and implemented in a software module written in FORTRAN 77
language. With this mathematical model it has been possible to obtain concentration and heat profiles for the
semibatch mode of operation.

Author Keywords: Batch; Thiosulfate; Hydrogen peroxide

Model based control of a multipurpose batch reactor - an

experimental study
 Z. H. Liu and S. Macchietto
Centre for Process Systems Engineering, Imperial College, London SW7 2BY, U.K.

Available online 19 May 2003. 

Abstract
An experimental study of two nonlinear model based control methods for the temperature control of a
multipurpose batch reactor is presented. A combination of a cascade control structure and suitably chosen
controllers is shown to provide robust control in the presence of severe measurement error and model mismatch.
Various nonlinear or linear control techniques can be accommodated in the cascade structure. Furthermore, the
theoretical equivalence of GMC and GLC controllers is confirmed experimentally.

Author Keywords: Nonlinear control; GLC; GMC; cascade structure; batch reactor; experiments.