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The availability of a computer model capable of calculating the dynamic behavior of a chemical
system has numerous advantages when examining and correcting operating problems. The
batch reactor study experimented with liquid level shrink and swell problems that ultimately
caused the blow over of part of the reaction mixture and a the subsequent loss of yield.
HYSYS was used to develop a simulation which describes the evolution of the composition and
conditions inside the vessel during the run. The integration of a DLL using the OLE extensibility
capabilities of HYSYS tool was also carried out to determine the reaction kinetics. We tested
new control strategies implemented in a DCS by a link of HYSYS to the DCS and found that a
controller system acting above the reactor pressure set point and steam flow rate offered
substantial benefits to the point of eliminating the blow over.

To maintain the confidentiality of the information included in this paper, the names of the
chemicals has been replaced by A, B, C, D, E, F and G.

Batch Procedure

The reactor is conducted in batch mode. The reactants and water are charged up front before
the vessel is pressurized using nitrogen. At that point, steam enters the reactor jacket to raise
the temperature. When the temperature reaches the point where the reactions start to occur
releasing important amounts of gas that accumulate in the vessel to build up the pressure to the
operating pressure. The reaction is carried out at an elevated temperature until total
conversion of the reactants is achieved. The gas release rate is monitored during the course of
the reaction and used to determined the endpoint

Thermodynamic Model

The system studied is an aqueous solution and all the components involved show a highly non-
ideal behavior. For this reason a Chien Null/Van Laar model was used to calculate the activity
of the liquid phase. Very little vaporization of reactants and products was observed and the
activity coefficients were tuned to match the experimental data. The Redlich-Kwong equation of
state was applied to predict the vapor fugacity for the moderate pressures the batch reactor

The liquid enthalpy of the components is based on a modified Cavett correlation in which the
parameters are fitted to match one heat of vaporization. We were mainly concerned about the
liquid phase enthalpy of the chemicals since these always remained in the liquid. The pieces of
information available to determine the enthalpy model were the average liquid heat capacity of
the reactants and the products measured over operating temperature range. The ideal gas
enthalpy coefficients were tuned to provide the right slope and therefore match the liquid heat
capacities mentioned above (this could not be accomplished by only tuning the Cavett
Prior to dynamic modeling, HYSYS generated 11 points (10 intervals) for the k-value, liquid
enthalpy and vapor enthalpy over the range of operating temperatures and regressed the data
to a linear expression. A more rigorous approach using the methods in the property package to
perform the property calculations at each integration step was tested and did not show any
improvement in the accuracy of the results. The linear model was selected since it was less
calculation intensive.

Another issue that needed to be resolved was the calculation of the heat of reaction for the
chemical equilibria taking place in the reactor. The heat of formation of the components B, C, F
and G was determined according to the measured values of the heat of the reaction for four

Kinetic Model

Reactant A disappears to synthesize product C through the formation of an intermediate of

reaction, represented by component B, using a heterogeneous “sponge” catalyst . An
intermediate D along with byproducts F and G are formed. A substantial amount of gas,
component E, is released during the course of the batch run.

A simplified kinetic model using standard consecutive unimolecular-type first-order reactions did
not provide a good fit for the experimental data since the adsorption-desorption of the different
chemical species on the catalyst surface was the limiting factor for the rate of reaction. An
alternative model proposed by Langmuir-Hinselwood for catalytic reactions was then used.
Basically this model identifies the species whose adsorption and desorption impact the rate of
reaction and incorporates them in the rate expression.

HYSYS´ standard rate of reaction expressions which are a function of the concentration of
reactants and products elevated to the order of reaction could not be applied in this particular
case. However, the OLE extensibility capabilities of HYSYS provided the adequate framework
to integrate the calculation of the reaction rates according to the equations above. A DLL file
developed in C++ was registered in HYSYS in order to compute the extension of the competing
reactions. Other programming languages such as Visual BASIC could have been used to write
the DLL, but C++ offered faster calculation speed for this complex kinetic model.

Control Problem

The reaction is endothermic and requires an elevated temperature and a catalyst. Steam is
used to raise the reactor temperature and provide the heat of reaction. The solid catalyst and
jacket design make the temperature response to steam slow with a dead time of 3 to 4 minutes.
Also, when the reactor gets close to operating temperature, the reaction rate increases , and the
liquid contents of the reactor rapidly swells at the rate of 1.5 per cent per minute from the
formation of the gas byproduct. Within four minutes from the first detection of swell, the
reactants and catalyst blow out the top of the reactor into a catch tank. A reduction in operating
volume helps but does not eliminate the problem. Cutting off the steam or spraying back a cool
liquid reduces the operating temperature enough to cause the level to shrink and the blow over
to stop. The net result is a loss in yield, payload, and batch cycle time for an important product.
Modeling of Swell

The byproduct gas formation rate from the reaction rate is multiplied by a gas bubble residence
time. This holdup of gas is converted to a volume by the ideal gas law and added to the liquid
volume to get a total volume that shows shrink and swell. The gas volume is magnified by a
factor (the residence time increased) so that the rate of swell matches plant data. A much larger
than normal residence time, is suspected to be due to gas trapped in the pores of the catalyst
and/or near the surface due to a non uniform catalyst distribution from non ideal mixing patterns
and fines.

Plant and model test results both show a behavior important for a potential control solution. An
increase in reactor pressure will first rapidly stop the swell or actually cause the level to shrink.
After three or four minutes, the swell will restart but at a slower rate. Thus, an increase in
pressure has both a beneficial transient and permanent effect on swell.

Existing Control System

By experimentation in the field, it found that the amount of blow over can be reduced by
scheduling and interlocking of the steam valve and a liquid spray. When blow over is detected
by a high condenser differential pressure, the steam is cut off until the high differential pressure
clears. The reactor pressure is fixed during the reaction. Reactor temperature control resumes
near the end of the batch.

The swell can be measured by the use of a differential pressure transmitter (d/p) on a purged
dip tube to sense liquid head in the upper part of the reactor. Note that the differential pressure
transmitter (d/p) at the bottom of the reactor has a constant reading during shrink and swell
because the gas contribution to the head is negligible. The bottom d/p responds to changes in
density, blow over, and spray back but not to surface level. The upper d/p doesn’t tell surface
level either, but indicates the amount of liquid swell.

Proposed Control System

By experimentation with the model, it found that a new controller tuned like a loose flow loop
(Lambda Tuning) whose process variable is liquid swell and whose output is the reactor
pressure set point can control swell at a point below what historically has been show to trigger a
blow over. However, the maximum pressure set point allowed by reactor design is reached. A
second controller with either upper d/p or reactor pressure as its process variable is needed to
manipulate steam. Since the response has a lot of dead time and not much of a process time
constant (i.e., loop is dead time dominant), a model predictive controller is employed to provide
better performance. A horizon predictive controller (HPC) is selected over a Smith Predictor or
conventional dead time compensator (DTC) because the HPC can look any specified amount
time into the future while the DTC only can look one dead time into the future for the effect of its
last control action. The HPC insures the cascade loop has room to maneuver. As long as the
pressure control is not at its set point limit, swell control is possible, figuratively and literally.

Since it is particulary difficult to visualize the future impact of current decisions for a system with
a lot of dead time, the display of the trajectory helps operators and engineers better understand
the behavior of the process. Before the control loop is commissioned, the trajectory should be
monitored for manual changes in the the manipulated variable to learn more about the process
and the control system.
The use of reactor pressure for the process variable of the HPC has the advantage of
optimizing the reactor pressure directly. It insures the reactor pressure is high so that the gas
volume is small and the reaction rate is high but low enough so that it can raised to get the
beneficial transient effect. Also, the trajectory for the HPC has a single input (steam flow) and
output (reactor pressure). However, this arrangement is more difficult to understand and the
model of the response of pressure to steam depends upon the tuning of the cascade loop.

The use of the upper d/p for the process variable of the HPC doesn’t have the above
disadvantages, but it requires the use of both the steam and the reactor pressure as inputs and
a model of the transient effect of pressure on the upper d/p. . Also, there is no guarantee that
HPC will prevent the pressure loop from reaching its set point limit. In fact, if the cascade loop
provides tight control, the error for HPC is not large enough for the HPC to sufficiently back off
the steam as the pressure approaches its high limit.

While normally, reset action in the HPC or master loop for the cascade system would have to be
omitted to prevent these two loops with the same control variable from fighting, the inclusion of
reactor pressure into the HPC model and wide difference between the dynamics of the two
loops, makes the effect of interaction negligible. However, reset action in the HPC has to
minimized because the upper d/p has a ramping (integrating) type of response to changes in
steam and has a lot of dead time. In fact, the window of allowable gains for a controller with
reset action may be quite small.

The vector for the HPC trajectory is initialized to be equal to the current value of the process
variable when it is in manual, When put in automatic, a change in controller output and any
auxiliary or feedforward process variable that are the inputs for the trajectory are passed though
individual first order plus dead time models. The responses for each input are summed to form
the combined trajectory (model output) according to the theory of linear superposition. Inverse
response, or in this case, the transient pressure response is created by using the same input
twice with different dead times and opposite signs. The value of the trajectory at time zero for
the next scan is compared to a measurement of the process variable, and the trajectory is
biased (shifted up or down) to make the predicted response equal the actual response. The
value of the trajectory at an adjustable time into the future is used as the process
variable(controlled variable) for a conventional proportional plus integral plus derivative (PID)
controller. The normal method of minimization of least squares to create a vector from control
actions that is the mirror image of the projected vector used by Dynamic Matrix Control (DMC)
and Forward Modeling Control (FMC) is much more computationally intensive and provides
essentially integral only control.

Testing of the Control System

The old and new control systems were first tested and tuned off-line in HYSYS running six to
ten times faster than real time. After the concept for the proposed process control
improvements was proven, the new control strategy was then configured and added to the
existing PRoVOX distributed control system (DCS). SIMVOX for Windows NT, a product of
Rosemount-Fisher Systems, was used to connect HYSYS to the DCS file card channels of the
inputs and outputs (I/O). By interfacing the I/O instead of the data highway of the DCS to
HYSYS via SIMVOX, the configuration, and in particular the Function Sequence Tables (FST),
do not have to be altered for the test. The use of the actual configuration as the test
configuration reduces the effort and improves reliability of the test. Only about four hundred of
the two thousand points in the DCS system were downloaded for the test to minimize the
amount of DCS hardware needed. The HYSYS model was run six times real time during feed,
pressurization, and heat up to save time. During swell, the model was run at real time because
the DCS can only run real time and controllers can get unstable since their tuning is based on
real time.
The signals transferred between the DCS and HYSYS takes only a few minutes to specify by
filling out a table in HYSYS. The process variables to be written from HYSYS to the DCS are
added on the process variables page in HYSYS along with the DCS tag name. Similarly, the
controller outputs to be read from the DCS to HYSYS are entered on the controller outputs page
in HYSYS. In SIMVOX, the loops are switched from tieback to model and the analog input
point dynamics are set to be undfined. The effect of on-off valves in series can be included by
turning the throttle valve position on or off by the multiplication of the PRoVOX controller output
by digital inputs for on-off valve postions represented by 1s or 0s in a SIMVOX calculation. The
communication link between SIMVOX and HYSYS was first tested on a lap top and desk top
computer without being connected to the DCS by use of the developer’s copy of SIMVOX that
has all of the functionality of SIMVOX except for the DCS drivers.

The computation of a combined total vent valve response from split ranged valves was done in
a SIMVOX calculation but could have been done in the HYSYS spreadsheet. The calculation of
the installed characteristic for the steam valve was done in the HYSYS spreadsheet although it
could have been done in a SIMVOX calculation. By doing it in HYSYS, the nonlinear behavior of
the valve became part of the faster than real time tests when HYSYS is not connected to
PRoVOX via SIMVOX. The installed characteristic takes into account the changes in pressure
drop with flow along with the inherent equal percentage characteristic. At low steam flows to a
jacket, all of the steam in the jacket condenses and the pressure downstream of the valve
approaches the pressure of the condensate system. The net result is that for relatively high
pressure steam, the pressure drop can increase by a factor of twenty five and the steam valve
capacity by a factor of five for low lifts. This causes a quick opening characteristic that
transitions into the equal percentage characteristic as steam flow increases.


HYSYS readily provided an accurate process model that was augemented by special
calculations in the spreadsheet to test new control strategies offline and implemented in a DCS.
The model was easily updated and has beome the depository for process knowledge to be
integrated into control system design.