MUM ~on~pur ModeN@, Vol. 12. No. 12. pp. 1589-1600. 1989 0895-7177/89 $3.00 + 0.

00
Printed in Great Britain. All rights reserved Copyright % 1989 Pergamon Press plc

A COMPUTER SOFTWARE PACKAGE FOR THE

SIMULATION AND OPTIMIZATION OF AN INDUSTRIAL
AMMONIA CONVERTER BASED ON A RIGOROUS
HETEROGENEOUS MODEL

S. S. E. H. ELNASHAIE~ and F. M. ALHABDAN

Modelling, Simulation and Optimization Group (MSOG), Chemical Engineering Department,
College of Engineering, King Saud University, P.O. Box 800, Riyadh, Saudi Arabia

(Received March 1989; accepted ,for publication May 1989)

Communicated by R. Aris

Abstract-A computer package for the modelling, simulation and optimization of an ammonia reactor
is developed for use on personal computers. The package is easy to use with user friendly interface utilizing
the graphical capabilities of the personal computer. The model used in the package is a heterogeneous
model, which has been checked against an industrial reactor having three adiabatic beds with interstage
cooling, and gave excellent agreement with the industrial data. The two-point boundary value differential
equation for the catalyst particles is solved using the orthogonal collocation method and three internal
collocation points are necessary to obtain accurate results. The model is used to investigate the optimal
behavior of the reactor.

NOMENCLATURE

Total concentration P Pressure, atm

Specific heat of the reacting gas mixture, J/(kg K) Radial coordinate of a spherical catalyst particle
Diffusion coefficient of component i R NH< rate of ammonia formation, kmol of RNHl/(h m of
Diffusion coefficient of component i at OC and catalyst bed)
1 atm R, Universal gas constant
Diffusion coefficient of component j in component R, Radius of a spherical particle
T Temperature, K
Activation energy for ammonia decomposition, V Volume of the catalyst bed, m
J/kmol X, Mole fraction of component i
Effective diffusion coefficient of component i Xl, Mole fraction of component i in the gas (bulk
Fugacity of ammonia phase)
Fugacity of component i Z Conversion based on nitrogen
Fugacity of hydrogen
Fugacity of nitrogen Greek rymbols
Fugacity of ammonia a Kinetic parameter
Molar flow rate of nitrogen at the reactor inlet, Stoichiometric coefficient of component i
kmol/h $1 Fugacity coefficient of component i
Heat of reaction, J/km01 of R,,, rl Effectiveness factor
Velocity constant of the reverse reaction Void fraction of the packed bed
Frequency factor in the Arrhenius equation for k2 Dimensionless radial coordinate of a spherical
Equilibrium constant of reaction (2) particle
Total mass flow rate, kg/h Intraparticle porosity
Molar flux of component i in the r direction

INTRODUCTION

This work represents part of a project directed towards the development of a computer simulation
package for the entire ammonia production line, based upon rigorous heterogeneous models for the
seven gas-solid catalytic reactors involved in the production line. The models used in the computer
simulation packages employ the state of the art in the field of gas-solid catalytic reactors. The
kinetics of the reactions available in the literature are carefully screened to obtain the most reliable
rate expression. The diffusion-reaction processes in the porous catalyst pellet are treated as
rigorous, as this is necessary for an accurate simulation, and the required degree of rigor differs

tTo whom all correspondence should be addressed. On leave from the Chemical Engineering Department, Cairo University,
Cairo, Egypt.

1589
1590 S. S. E. H. ELNASHAIE
and F. M. ALHABDAN

from one reaction to another depending on the nature of the reaction. The change in physical
properties with conversion and temperature is also taken into consideration. The developed
heterogeneous reactor models are solved using different accurate numerical techniques. For the
bulk phase the initial-value differential equations are solved using integration routines
(Runge-Kutta or predictor-corrector) with variable step size to ensure accuracy of the results. The
catalyst pellets nonlinear two-point boundary value differential equations are solved using the
orthogonal collocation technique with different numbers of internal collocation points, depending
upon the nature of the diffusion-reaction processes for the specific catalytic reaction considered.
Ammonia is one of the most important industrial chemicals produced in the world due to its
wide use in the fertilizer industry. It is produced from the exothermic reaction of hydrogen with
nitrogen on an iron promoted catalyst at elevated temperature and pressure. Extensive studies on
the ammonia synthesis process have been carried out, and with the aid of computers it is possible
to solve complicated mathematical models that include most of the physical and chemical processes
occurring in ammonia reactors in order to predict the effect of the process variables on the
productivity and stability of the reactor. Once the accuracy of the simulation model is established,
the same model can be used for optimization and control of the reactor.
The computer simulation of an ammonia reactor is of great importance to engineers and
scientists. It will ensure a rational rigorous approach for the design of new reactors and a safe and
accurate way of predicting reactor behavior under certain conditions, it will allow testing of the
process for different feeds and operating conditions, without the fear of shutdown or runaway
problems. The ammonia simulator can be used in the training of plant operators to familiarize them
with the reactor and the anticipated behavior of the system and the actions to be taken to avoid
operating problems. On the other hand, a great deal of work can be done to optimize the reactor
with the simulation package, for certain conditions, to achieve a better conversion or any other
objective function.
Mathematical models for simulation and optimization studies have been built up by many
workers for various types of ammonia synthesis reactors. Annable, in 1952 [ 11, was among the first
few who studied the modelling of steady-state reactors by placing major emphasis on kinetic
parameters. The effects of various variables upon the performance and stability of the TVA reactor
have been the subject of many investigations [2-4]. Kjaer [5], Shah [6] and Gaines [71 developed
models for quench-type converters. Singh and Saraf [8] carried out simulation studies for
ammonia synthesis reactors having adiabatic beds as well as autothermal beds. Reddy and
Husain [9] developed a model for the whole ammonia synthesis loop. Mansson and Andresen [lo]
developed a pseudo-homogeneous model that neglects the fundamental phenomena of diffusion in
the catalyst pellets and used this model to predict the optimal temperature profile for the ammonia
reactor.
The industrial catalyst particles (6-12 mm) are evidently subject to diffusion limitations through
their pores, causing a considerable resistance to mass transfer that gives rise to a concentration
gradient within the catalyst particle which reduces the rate of reaction. This effect is taken into
consideration by an effectiveness factor, 9, which is defined as the ratio of the actual rate of reaction
to its value when there is no diffusional limitations:
actual rate of reaction
VI=
rate of reaction without diffusional limitations

DEVELOPMENT OF THE REACTOR MODEL

Rate expression
The intrinsic modified Temkin rate expression [ 1 l] is used in the developed model because it has
almost universal application to ammonia plant design and simulation, despite some of the doubts
regarding the generality of the equation [8]. The rate of ammonia production according to this rate
equation is given by

(1)

where RNH3is the reaction rate, k, is the velocity constant for the reverse reaction and K, is the
 Simulation and optimization of an ammonia reactor 1591

equilibrium constant of the reaction

;N, + ;H, cf NH,.

The velocity constant kz is estimated by the Arrhenius relation, of the form [8]

The respective values for the Montecatini-Edison catalyst are CI= 0.55, ES = 1.635 x 10 J/kmol
and log k,, = 14.7 102. R, is the universal gas constant and T is the absolute temperature (in degrees
Kelvin). The equilibrium constant K, is calculated from [12]
2001.6
log,, Ka = -2.691122 log,, T - 5.519265 x lo-T + 1.848863 x lo-T* + T + 2.6899. (4)

The fugacity of component i is given by definition as

f; = 41xip3 (5)

where r$, is the fugacity coefficient of component i, Xi is the mole fraction of component i and P
is the total pressure. The fugacity coefficients are calculated by means of equations given by
Mahfouz [3]. A drawback of equation (1) is that it is obviously not valid for very low ammonia
concentrations since the first term diverges.

THE REACTOR MODEL

A reactor having three adiabatic beds with Montecatini-Edison catalyst and interstage cooling
is used to produce ammonia by reaction (2). The reaction is exothermic, producing a large amount
of heat, this heat increases the temperature of the reaction mixture and thus interstage cooling is
necessary in order to shift the mixture away from its thermodynamic equilibrium state. The released
energy can also be used to heat the incoming feed gas to the reaction temperature. The reactors
heterogeneous model derivations are based on the assumptions used in Ref. [13].

Material balance on the bulk gas

A molar differential balance for nitrogen in the catalyst bed gives:

dZ t~Rrw,(Z,T P>
(6)
dV = 2FO,,
where Z is the fractional conversion of nitrogen. All mole fractions can be expressed in terms of
the feed mole fractions and the fractional conversion of nitrogen.

Energy balance on the bulk gas

The energy balance for a differential element of the catalyst bed gives

dT (-AH&&H,(Z T, P)
9 (7)
dV = zCP,,X
where AH, is the heat of the reaction (in J/kg-m01 NH,), calculated using the empirical correlation
presented by Strelzoff [ 141.
The molar specific heats of the different components are calculated from the equations given in
Ref. [7], and the average molar specific heat of the mixture varies with the degree of conversion.

EfSectiveness factor and the catalyst particle equations

The industrial catalyst particles (6-12 mm) are evidently subject to diffusional limitations. This
effect is taken into consideration by an effectiveness factor, n, which is defined as the ratio of the
actual rate of reaction to its value when there is no diffusional limitations. A rigorous approach
for the treatment of the effectiveness factor problem is through the formulation of the diffusion-
reaction equations, solving them and calculating the effectiveness factor [ 131.
1592 S.S.E.H. ELNASHAIE and F. M. ALHABDAN

The catalyst pellets diffusion-reaction equations can be written in the following dimensionless
form 1131:
2 dXi RNH~(X T, P) .
(8)
+odo=- (1-E)
and the boundary conditions in terms of w are

at 0 = 0.0,

and

at w = 1.0, (9)

The total concentration C is found from

C&_!-, (10)
RT
where f; is the fugacity of component i. The effective diffusion coefficient is calculated from the
equation given by Wheeler [15] as

D,, = $%D,, (11)

where 8 is the intraparticle porosity and Dj is the bulk diffusion coefficient of component i. The
diffusion coefficient at 0C and 1 atm is given by

(12)

The diffusion coefficients calculated from equation (12) are then corrected to the temperature and
pressure at the surface of the catalyst pellet by
1.751
(13)
P'

where P is in atmospheres.
Equation (8) is a two-point boundary value differential equation and is solved by the orthogonal
collocation technique [ 16, 171.
The effectiveness factor r~ can be calculated from
RQ
r2Ri(X, T, P) dr
1
rl= R;
rRi(X,, Tg, P,) dr
s0

3 1 o* R,(X, T, P) dw
= Jo (14)
&(Xg, Tgt fg>
where R, is the rate of reaction of component i. The integral can be calculated with high accuracy
via the summation formula of the orthogonal collocation method [16, 171.

OPTIMIZATION

Optimization has become an important part of the total effort spent in the planning and design
of various units as well as their control. It implies making logical decisions in order to find out
the best conditions to minimize the operating cost and thereby improve the efficiency of the system,
however the use of computers has advanced optimization theories and their application consider-
ably.
 Simulation and optimization of an ammonia reactor 1593

All previous optimization results (except those of Elnashaie et al. [13]), have been based upon
the use of pseudo-homogeneous models with intrinsic rate of reaction and therefore the optimal
policy obtained is not truly optimal because q for ammonia synthesis is in the range 0.34.5.
The optimal temperature and concentration profiles using the intrinsic rate expression can be
found by numerically solving the optimality condition

;TR,,,(X,
T, P) = 0.0 (15)

at each point along the reactor simultaneously with the mass balance equation (6) to determine
the optimal temperature and concentration gradient along the length of the reactor.
The optimization based on the maximization of the intrinsic rate of reaction does not give the
absolute maximum. The absolute maximum for the heterogeneous model can be obtained by
considering the optimization problem based on the actual rate of reaction. The optimality condition

(16)

combined with the material balance equation (6) is used to predict the optimal temperature and
concentration profiles along the reactor.

NUMERICAL SOLUTION OF EQUATIONS

A program in Fortran has been written for an IBM PC, to perform the calculations for the
mathematical models developed. The model representing the heterogeneous model is formed of
nonlinear differential equations and nonlinear algebraic equations and must be solved numerically.
Nitrogen is considered as the base component for the calculations. The initial feed composition,
temperature, flow rate, pressure inside the reactor and the volume of the catalyst for each bed are
taken from Ref. [8]. The following steps are used for solution of the model equations.

The heterogeneous model simulations

To integrate equations (6) and (7) for the heterogeneous model, the effectiveness factor must be
computed at each point along the length of the reactor using the orthogonal collocation method.
A subroutine is used to calculate the effectiveness factor using the orthogonal collocation method
as follows. The set of nonlinear algebraic equations and their roots are found by the Newton-
Raphson method. These roots represent the mole fraction of nitrogen at the collocation points,
and the mole fraction of other components can easily be determined. Once the mole fractions of
all components and the rate of reaction are known at the collocation points, the effectiveness factor
is calculated via the summation formula of the orthogonal collocation method. One, two and three
internal. collocation points are used to calculate the effectiveness factor. To speed up the calculation
for determination of the roots, the solution obtained from the one collocation point is used to find
the initial guess for the Newton-Raphson method in the calculation used for the two collocation
points as follows: once the trial function of the one collocation point is defined, this function is
used to determine the initial guess for the two collocation points. The trial function of the two
collocation points is used in a similar way to obtain the initial guess in the calculation of the three
collocation points. Using this approach it was possible to avoid any divergence problems, and the
roots of the orthogonal collocation nonlinear algebraic equations were obtained in a limited
number of iterations for all cases.
At the entrance of the reactor the optimal temperature is usually very high, causing a very high
rate of reaction. In this case the interior of the particle is at a state near kinetic equilibrium, due
to the fact that diffusion is not large enough compared with the rate of reaction to equalize the
concentrations. Accordingly, the effectiveness factor is very small, this is the pore diffusion control
regime, since the reaction takes place in a thin surface layer. In this region the collocation method
gives accurate results only with a large number of collocation points (7-10 points), while the
shooting method fails drastically. However, a good approximate value of the effectiveness factor
can be obtained for this region using the effective reaction zone method [18-201.
1594 S. S. E. H. ELNASHAIE
and F. M. ALHABDAN

Optimization based on the actual rate of reaction

1. The optimality condition (15) is solved to find the optimal temperature at a known conversion
at each point along the length of the reactor. A Fibonacci search is used to determine the
temperature at which the actual rate of reaction qRNH,(X, T, P) is a maximum at a known
conversion at each point along the length of the reactor. The computation is initiated at zero
conversion at the inlet of the reactor and the optimal temperature is found at this conversion.
2. From the known value of qRNHJ(X, T, P) at the optimal temperature at the entrance of the
reactor, the material balance equation (6) is integrated by a Runge-Kutta subroutine with
automatic step size to determine the conversion for the next step size.
3. Steps 1 and 2 are repeated for each step size to predict the temperature and conversion profiles
along the length of the reactor.

RESULTS AND DISCUSSION

The results of the reactor modelling and simulation using the heterogeneous model and the
orthogonal collocation method for the solution of the pellet equations are presented. The results
for the heterogeneous model with one, two and three collocation points are given in Table 1. Good
agreement was obtained between the computed results and the reactor performance for the case
of three internal collocation points.
The accuracy of the collocation method can be improved numerically as much as desired by
increasing the number of collocation points without increasing the computational time consider-

Table 1. Comparison between industrial data data and calculated results (total feed Row
(Nm/b) = 242,160; pressure (atm) = 226)
Composition (mol%)

Temp.
N, H, NH, CH, ( C) COV.
Bed I: volume of the catalyst = 4.75 m; T (inlet) = 385C
lnler
22.19 67.03 2.76 5.46 2.56 385 0.0000
OU&?
Exptl 20.10 61.00 10.50 5.70 2.70 507 0.1578
One pt 19.92 60.26 II.15 5.91 2.77 513.9 0. I701
Two pts 20.04 60.61 10.71 5.88 2.76 507.5 0.1618
Three pts 20.06 60.67 10.64 5.88 2.76 506.5 0. I604

Bed II: volume of the catalyst = 7.2 m; T (inlet) = 433OC

OUlki
Exptl 18.20 57.10 15.90 6.10 2.70 502 0.2555
One pt 18.60 56.33 16.01 6.16 2.89 501.1 0.2574
Two pts 18.68 56.56 15.72 6.15 2.88 503.6 0.2524
Three pts 18.69 56.60 15.68 6.15 2.88 504.2 0.2517

Bed 111: Volumeof the catalyst = 4.80 m; T (inlet) = 415C

OUfkf
Exptl 17.80 53.90 19.10 6.30 2.90 455 0.3091
One pt 17.65 53.50 19.52 6.35 2.98 460.4 0.3160
Two pts 17.70 53.65 19.33 6.34 2.97 461.8 0.3129
Three ts 17.71 53.67 19.31 6.34 2.91 462. I 0.3126

Table 2. Comparison between the heterogeneous model and

optimization of the heterogeneous model based on the actual
rate of reaction
Het. Model 0t. Het. Model
Bed I
NH, (mol%) 10.64 12.83
COV. 0. I604 0.1929
Temp. (C) 506.470 472.082
Bed II
NH, (mol%) 15.68 17.57
COOV. 0.2517 0.2838
Temp. (C) 504.148 442. I92
Bed 111
NH, (mol%) 19.31 20.71
COV. 0.3126 0.3351
Temp. ( C) 462.105 424.551
 Simulation and optimization of an ammonia reactor 1595

ably, as shown in Table 1 for one, two and three collocation points. The collocation method is
a very effective method and it uses much less computer time which make it suitable for
optimization.
Table 2 shows that the optimization based on the actual rate of reaction gives 12.38, 17.57 and
20.71 mol% of ammonia from the first, second and third bed, respectively, and these are equivalent
to a 16.35, 12.05 and 7.25% improvement in ammonia concentration, respectively, over the
adiabatic operation with interstage cooling. An important point to notice is that the percentage
improvements from the optimization results is much higher for small beds than for larger beds.
Therefore, when the economics of the process dictate the use of smaller beds the optimal
performance will give improvements which are much higher than the figures given here.

COMPUTER SIMULATION PACKAGE

The computer package developed for the ammonia reactor is an interactive easy-to-use package
with a user friendly interface. It is a menu-driven input procedure for the input parameters and
output results in graphical and tabulated format. It comprises the following sections.

Input section
The input for this package is made of series of selection options for the type of reactor (with
the option to add more reactor types), calculation options, such as profile calculations, optimization
calculation and either constrained or unconstrained optimization, these selections are made
through the use of arrow and function keys to select from a list of available options (Fig. 1). The
data input section is also selected either as a direct input or thorough a data file.
In the direct input mode, the user is presented with a screen with labelled blank input fields for
the initial input parameters such as flow rates, mole fraction of the input stream, operating pressure,
reactor parameters such as diameter, number of beds, catalyst-related information, such as
porosity, particle size and so on (Fig. 2). The user has the ability to edit these values and change
them at any time. This input panel is equipped with an error detection scheme so the user can insure
proper input in the selected fields. Based upon the value for the number of beds in the reactor, the
user is presented with another screen for the specific bed information to enter such values as bed
volume and inlet temperature (Fig. 3). All these values can be edited and reentered through the
use of function keys.
If the user select the data file entry, a name of an ASCII file is requested and the data is read
from that file. If the file does not exist an error message is presented to the user with the option

Engineering Simulation
Ammonia Reactor

1 Select Type

InterstageCooling Conversion Profile

TVA Type Catalyst Activity
Cold Shoot Reactor Design
Exit Program

FlB - Select
ESC - Quit

Fig. 1. Initial selection screen.

1596 S. S. E. H. ELNASHAIE and F. M. ALHABDAN

f 1
Kinetic + Engineering Simulation
TitIe _ Kellage Type Reactor

Feed Flaw Rate (Mole Fraction)

N2 H2 NH3

CH4 Ar

Reactor lnfarmation
Temperature K FI ow Rate Gm-Mole/Set

Pressure Atm Diameter Cm

Particle Size Cm Activity o-1

Porasi ty No, of Beds

1
F-10 To Continue ESC To Quit
\ /
Fig. 2. Direct input mode screen.

to enter the correct file name. If there is an error in the data fields in the file such as a character
is read instead of a real number or end of file is reached before the end of data then an error message
is presented to the user with the specific information regarding the field and the format of the input
value where the error is encountered (Fig. 4). When the data is read from the file correctly, the
user is presented with the data as it is read by the system and has the option to edit or change
any item in the data field through an interactive easy-to-use screen (Fig. 5).
The user, when satisfied with the input parameters, can proceed to the calculation phase of the
package.

Fig. 3. Direct input mode screen for bed information.

 Simulation and optimization of an ammonia reactor 1597

1 Select Iype 1 Select Option 1

InterstagsCooling Conuertion Profile
Catalyst CIctivity
Reactor Design

FlB - Select Pi8 - Select

Read Data From File (Y, N)

Input File Name ammonia.dat-

Primary Fields 14

Reading Field No. 18

Format (109.21
Value = 18818.888

Fig. 4. Data file entry screen.

Calculation section
Once the calculation phase is invoked by the user, the program starts the calculation, and a block
diagram of the reactor is presented on screen with related information such as input temperature,
initial concentrations and number of beds. As the calculation continues through the first bed, the
intermediate values for the temperature, conversion, concentrations, bed number through the
reactor, step number through the bed, internal iteration counter, elapsed time etc., are shown on
the screen (Fig. 6). At the end of the first bed the input temperature for the second bed is introduced
and the calculation proceeds through the bed in the same manner presenting intermediate results
to the user. As the solution continues, a block diagram showing the solution proceeding through
the bed is graphically presented on the screen, which gives an idea of how long the solution will
take to the end of the bed. The idea of presenting intermediate values to the user is essential for
two reasons. The first is for the user to know what is happening inside the reactor and therefore
be able to watch for certain values indicating the way the solution is proceeding. The second reason
is to keep the user informed that the program is still in the calculation phase since some reactors

Kinetic + EngineeringSimulation
Title Ammonia Reactor Kelloge Type Reactor

Feed Flow Rate (Nole Fraction)

N2 e .2219 H2 e .67a3 NH3 8.8276

CH~ 8.8546 Ar 0.8256

Reactor Information
Temperature 658.8 K Flw Rate 18816.888 Gn-llole/Sec

Pressure 226.0 Atm Diameter 34.8 Cm

Particle Size 8.08285 Cm Activity 8.4 e-i

Porosity B.46 No. of Beds 3

F_lB To Continue ESC To quit F2 To Edit

Fig. 5. User edit screen.

I598 S. S. E. H. ELNASHAIE and F. M. ALHABDAN

Solution in progress
It will take some time
Please be patient

768.89 8.9474 .2518

Steps 12 Down 8 To Go
Beds 1 Down 2 To Go

Step 12
Working in Bed 2

Fig. 6. Intermediate calculation values screen.

will a considerable amount of time for the to be completed. In some instances

the user is a blank screen and is front of him, he panic
and hitting the key get out what he thinks a hang up
At the end the last bed the is presented the final values for temperature, conversion,
total of and solution time. The can then proceed the output

Output section
In the output phase, the user is presented with a host of selections for the output values which
include temperature, conversion, concentration profiles for all components in the stream and the
effectiveness factor profile across the reactor (Fig. 7). These values are presented in tabulated or
graphical form for each individual bed and for the reactor as a whole. In the graphical display the
input and output values for each bed are also presented in numerical form to ease reading of the
values from the graph (Fig. 8).

Engineering Simulation
Ammonia Reactor
Select Option

Summary Screen
Tabulated Results
Conversion Profile

(J ~~~~ (Jj

- Select

Summary results in graphical form

Fig. 7. Output selection screen

 Engineering Simulation
bmmonia Reactor

Bed 2 Bed 3

8.8 2.5 5.0 7.5 18.8 12.5 15.0 17.5 20.6

Reactor Volume

EffectiuenessFactor

Fig. 8. Effectiveness factor profile screen.

Engineering Simulation
Ammonia Reactor

Flow (G Hole/Hr) 18816.89 Particle Size (H2) .ee29_

Bed Number 1. 2 3
Bed Volume (II31 4.75 7.25 7.85
Temperature In (lo 658.08 706.88 688 .ee
TemperatureOut (K) 780.48 774.74 732.93
Exit Conversion -1755 .2719 .3362
EffectiuenessFactor .4904 .5842 .7728

TemperatureProfile Conversion Profile

1
e
m
P

651.421
8.8 4.8 8.8 12.8 16.828.8 8.8 4.8 8.8 12.8 16.8 28.8
Reactor Volume Reactor Volume

Fig. 9. Output summary screen.

A summary screen which includes the input and output values for the basic parameters is
presented to the user as one of the output selections, in this summary screen, a graphical
representation of the temperature and conversion profiles along the reactor for each bed is
presented to give the user an initial look at these values before going to the detailed individual
values for each parameter (Fig. 9). In the output section, the option to save the output results in
a file is also available, and the option to start another problem with different input parameters is
also included.

CONCLUSIONS

The power of the personal computer is coupled with a rigorous model for the simulation of an
industrial ammonia reactor to develop an easy-to-use reliable computer simulation package.
The hetrogeneous model used in the package is quite accurate compared with the results of an
industrial ammonia converter. The solution of the model has been made quite efficient by the use
1600 S. S. E. H. ELNASHAIE and F. M. ALHABDAN

of the orthogonal collocation method for the solution of the catalyst pellets two-point boundary
value diffusion-reaction equation.
The computer package is equipped with a user friendly interface and menu-driven one-key
selections. The resulting profiles are displayed in graphical form with options for tabulated results.
The simulation computer package is also used for rigorous optimization based upon the actual rate
of reaction.

REFERENCES

1. D. Annable, Application of the Temkin kinetics equation to ammonia synthesis in large scale reactors. Chem. Engng
Sci. 1, 145 (1952).
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converter. Chem. Engng Sci. 20, 281 (1965).
3. A. T. Mahfouz. Steadv-state modelline and simulation of an industrial ammonia svnthesis reactor. Ph.D. Thesis. Cairo
Univ., Egypt (i985). .
4. S. S. Elnashaie, A. T. Mahfouz and S. S. Elshishini, Digital simulation of an industrial ammonia reactor. Chem. Engng
Process. 23. 165-177 (1988).
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