VIRTUAL CATALYTIC REACTOR

Date: 10th June, 2024

Nelson Ankrah Richmond Moro Andy Samuel Philip Prince Kyereme
Department of Chemical Engineering, Kwame Nkrumah University of Sci.
and Tech.

REPORT INFO ABSTRACT

Keywords:
Catalytic The virtual catalytic reactor acts as a
Reaction significant digital model that replicates
chemical reactions and catalyst behavior. It
Activation enables researchers to explore various reaction
Energy conditions like pressure, temperature, and
Kinetics catalyst composition through virtual
experiments. These simulations aid in
Catalyst understanding reaction kinetics, selectivity,
Impellers and efficiency by inputting reaction parameters
and catalyst properties. Within this laboratory
Isothermal
setting, we delve into the realm of virtual
Pressure catalytic reactors, investigating their design,
function, and application across diverse
chemical processes. By simulating reactions
and observing catalyst behavior in a virtual
realm, we uncover valuable insights into
reaction kinetics and selectivity. Through this
exploration, our goal is to enhance our

1. INTRODUCTION

The Virtual Catalytic Reactor Laboratory (VCRL) indeed offers a

groundbreaking solution by merging simulation technology with interactive
virtual environments. In catalytic reactions, catalysts play a crucial role in
increasing the rate of reaction by forming intermediate chemical complexes
with reactants. This interaction lowers the activation energy required for the
reaction to proceed, leading to enhanced reaction rates and efficiency. Catalysts

1
can influence the pathway of a reaction without affecting the equilibrium
position, focusing instead on accelerating the establishment of equilibrium.The
Virtual Catalytic Reactor Laboratory (VCRL) offers several advantages
compared to physical labs, such as accessibility from any location and time,
cost-effectiveness, upgradability, enhanced safety, and improved visualization
of complex concepts. In catalytic reactions, the catalyst interacts with reactants
to increase the reaction rate. Catalysts form temporary intermediate chemical
complexes with reactants, enabling the reaction to proceed along a different
path with lower activation energy than the uncatalyzed reaction. Activation
energy represents the energy barrier that reactants need to overcome. In
reversible reactions, catalysts influence both the forward and reverse reactions.
Catalysts impact the rate at which equilibrium is reached without affecting the
equilibrium position itself.The catalytic reactor system plays a vital role in
numerous chemical processes, particularly those that involve converting
reactants into desired products using a catalyst. It comprises various
components, each serving a specific purpose. One key element of a catalytic
reactor system is the,
Pressure Control System: The controllers oversee the pressure levels within the
reactor vessel, utilizing mechanisms such as pressure relief valves, regulators,
or compressors to manage and stabilize the pressure within the specified range.
Reactor Vessel, which serves as the primary enclosure where the catalytic
reaction occurs. This vessel is engineered to endure high temperatures and
pressures and is commonly constructed from materials like stainless steel or
other heat-resistant substances.
In chemical processes, it's crucial to have a good mixing system to ensure the
catalyst and reactants interact effectively. Mixing systems like stirrers and
impellers are used to evenly distribute reactants, promoting efficient mass
transfer and ultimately enhancing reaction efficiency.Safety measures are
implemented to prevent accidents and safeguard the well-being of operators and
the environment in the reactor. These precautions may consist of pressure and
temperature sensors, an emergency shutdown system, as well as a system for
detecting flames and gas.In the VCRL, students can input different parameters
like flow rate, temperature, and pressure to see how they impact reaction rates.
The main goal of this study is to assess how changes in reactor temperature
influence conversion rates.
In the VCRL, they simulate exothermic, gas-phase, catalytic reactions in an
isothermal packed bed reactor. They assume a minimal pressure drop across
the reactor, which is represented as a plug flow reactor. The VCRL uses the

2
 Langmiur-Hinshelwood-Hougen-Waston (LHHW) model to explain
heterogeneous catalytic reactions, where reactant molecules adsorb onto the
catalyst surface and then undergo chemical changes.
𝐾𝑃𝑎𝑃𝑏
− 𝑟' = , where; k= rate constant
1+𝐾𝑎𝑃𝑎 +𝐾𝑏𝑃𝑏

Ka =absorptive constant for species A

Kb = absorptive constant for species B

Virtual Catalytic Reactors have transformed the landscape of catalysis research

by offering a versatile and efficient platform for experimentation. Embracing
VCRs opens up new possibilities for innovation and discovery in the field of
catalysis, paving the way for enhanced efficiency and sustainability in chemical
processes.

3
2. AIMS AND OBJECTIVES

a. To determine the kinetic constants of the heterogenous reaction at

different temperatures

3. Methodology

4
 The setup for this test involves the Virtual Catalytic Reactor tool. The Virtual
Catalytic app was activated and set specific values for reactor pressure, initial
flow rates of species A and B at a constant temperature. The log data was selected to
document the product concentration. This process was replicated for five additional data
points. The actions of setting values and recording data were redone for different
temperatures.

4. Results and Discussion

Pressure Fa,o Fb,o

Number [Bar] Temp [K] [mmol/s] [mmol/s] ya yb yc yd

1 50 500 1 1 0.49686 0.49686 0.00314 0.00314

2 50 500 0.9 1.1 0.44704 0.54704 0.00296 0.00296

3 50 500 0.8 1.2 0.39691 0.59691 0.00309 0.00309

4 50 500 0.7 1.3 0.34752 0.64752 0.00248 0.00248

5 50 500 0.6 1.4 0.29755 0.69755 0.00245 0.00245

6 50 500 0.5 1.5 0.24797 0.74797 0.00203 0.00203

7 50 500 0.4 1.6 0.19839 0.79839 0.00161 0.00161

8 50 500 0.3 1.7 0.1489 0.8489 0.0011 0.0011

9 50 500 0.2 1.8 0.09925 0.89925 0.00075 0.00075

10 50 500 0.1 1.9 0.04957 0.94957 0.00043 0.00043

11 50 510 1 1 0.49423 0.49423 0.00577 0.00577

12 50 510 0.9 1.1 0.44501 0.54501 0.00499 0.00499

13 50 510 0.8 1.2 0.39563 0.59563 0.00437 0.00437

14 50 510 0.7 1.3 0.34564 0.64564 0.00436 0.00436

15 50 510 0.6 1.4 0.29643 0.69643 0.00357 0.00357

16 50 510 0.5 1.5 0.24673 0.74673 0.00327 0.00327

17 50 510 0.4 1.6 0.19769 0.79769 0.00231 0.00231

18 50 510 0.3 1.7 0.14802 0.84802 0.00198 0.00198

19 50 510 0.2 1.8 0.09877 0.89877 0.00123 0.00123

20 50 510 0.1 1.9 0.0494 0.9494 0.0006 0.0006

21 50 520 1 1 0.49071 0.49071 0.00929 0.00929

22 50 520 0.9 1.1 0.44164 0.54164 0.00836 0.00836

5
 23 50 520 0.8 1.2 0.39216 0.59216 0.00784 0.00784

24 50 520 0.7 1.3 0.34368 0.64368 0.00632 0.00632

25 50 520 0.6 1.4 0.2948 0.6948 0.0052 0.0052

26 50 520 0.5 1.5 0.24514 0.74514 0.00486 0.00486

27 50 520 0.4 1.6 0.19654 0.79654 0.00346 0.00346

28 50 520 0.3 1.7 0.14739 0.84739 0.00261 0.00261

29 50 520 0.2 1.8 0.09815 0.89815 0.00185 0.00185

30 50 520 0.1 1.9 0.04902 0.94902 0.00098 0.00098

For a temperature of 500K

PA[Pa] PB[Pa]
Fa,o Fb,o r(mmol/s.g
[mmol/s] [mmol/s] yao ybo ya yb yc yd x ) ×105 ×105

1 1 0.5 0.5 0.49686 0.49686 0.00314 0.00314 0.00628 0.000349 25 25

0.9 1.1 0.45 0.55 0.44704 0.54704 0.00296 0.00296 0.00658 0.000329 22.5 27.5

0.8 1.2 0.4 0.6 0.39691 0.59691 0.00309 0.00309 0.00773 0.000344 20 30

0.7 1.3 0.35 0.65 0.34752 0.64752 0.00248 0.00248 0.00709 0.000276 17.5 32.5

0.6 1.4 0.3 0.7 0.29755 0.69755 0.00245 0.00245 0.00817 0.000272 15 35

0.5 1.5 0.25 0.75 0.24797 0.74797 0.00203 0.00203 0.00812 0.000226 12.5 37.5

0.4 1.6 0.2 0.8 0.19839 0.79839 0.00161 0.00161 0.00805 0.000179 10 40

0.3 1.7 0.15 0.85 0.1489 0.8489 0.0011 0.0011 0.00733 0.000122 7.5 42.5

0.2 1.8 0.1 0.9 0.09925 0.89925 0.00075 0.00075 0.00750 0.000083 5 45

0.1 1.9 0.05 0.95 0.04957 0.94957 0.00043 0.00043 0.0086 0.000024 2.5 47.5

PA[Pa] PB[Pa]
Fa,o Fb,o r(mmol/s.g
[mmol/s] [mmol/s] yao ybo ya yb yc yd x ) ×105 ×105

1 1 0.5 0.5 0.49423 0.49423 0.00577 0.00577 0.01154 0.000641 25 25

0.9 1.1 0.45 0.55 0.44501 0.54501 0.00499 0.00499 0.01109 0.000555 22.5 27.5

0.8 1.2 0.4 0.6 0.39563 0.59563 0.00437 0.00437 0.01093 0.000486 20 30

0.7 1.3 0.35 0.65 0.34564 0.64564 0.00436 0.00436 0.01246 0.000485 17.5 32.5

6
 0.6 1.4 0.3 0.7 0.29643 0.69643 0.00357 0.00357 0.01190 0.000397 15 35

0.5 1.5 0.25 0.75 0.24673 0.74673 0.00327 0.00327 0.01308 0.000363 12.5 37.5

0.4 1.6 0.2 0.8 0.19769 0.79769 0.00231 0.00231 0.01155 0.000257 10 40

0.3 1.7 0.15 0.85 0.14802 0.84802 0.00198 0.00198 0.01320 0.000220 7.5 42.5

0.2 1.8 0.1 0.9 0.09877 0.89877 0.00123 0.00123 0.0123 0.000137 5 45

0.1 1.9 0.05 0.95 0.0494 0.9494 0.0006 0.0006 0.0120 0.000067 2.5 47.5

For 510K

PA[Pa] PB[Pa]
Fa,o Fb,o r(mmol/s.g
[mmol/s] [mmol/s] yao ybo ya yb yc yd x ) ×105 ×105

1 1 0.5 0.5 0.49071 0.49071 0.00929 0.00929 0.01858 0.001032 25 25

0.9 1.1 0.45 0.55 0.44164 0.54164 0.00836 0.00836 0.01858 0.000292 22.5 27.5

0.8 1.2 0.4 0.6 0.39216 0.59216 0.00784 0.00784 0.0196 0.000871 20 30

0.7 1.3 0.35 0.65 0.34368 0.64368 0.00632 0.00632 0.01806 0.000702 17.5 32.5

0.6 1.4 0.3 0.7 0.2948 0.6948 0.0052 0.0052 0.01733 0.000578 15 35

0.5 1.5 0.25 0.75 0.24514 0.74514 0.00486 0.00486 0.01944 0.000540 12.5 37.5

0.4 1.6 0.2 0.8 0.19654 0.79654 0.00346 0.00346 0.0173 0.000384 10 40

0.3 1.7 0.15 0.85 0.14739 0.84739 0.00261 0.00261 0.0174 0.000290 7.5 42.5

0.2 1.8 0.1 0.9 0.09815 0.89815 0.00185 0.00185 0.0185 0.000206 5 45

0.1 1.9 0.05 0.95 0.04902 0.94902 0.00098 0.00098 0.0196 0.000109 2.5 47.5

MATLAB CODE
%finding the values of k,ka and kb @500K
T1=500;%units in K
%partial pressures in pascals
Pa=[2500000;2250000;2000000;1750000;1500000;1250000;1000000;750000;5
00000;250000];
Pb=[2500000;2750000;3000000;3250000;3500000;3750000;4000000;4250000;
4500000;4750000];
%rate of reaction
r1=[0.000349;0.000329;0.000344;0.000276;0.000272;0.000226;0.000179;0.000
122;0.000083;0.000024];
%grouping the data into a dataset array

7
tb1=table(Pa,Pb,r1);
%defining the rate equation
rate=@(k,x) ((k(1)*((x(:,1)).*(x(:,2))))./((1+k(2)*(x(:,1))+k(3)*(x(:,2)))).^2);
%initial values for k,ka,kb @500K
alpha=[0.01,0.01,0.01];
%fitting the non-linear model
mdl=fitnlm (tb1,rate,alpha) %naming
coefficients=mdl.Coefficients(:,'Estimate');
A=table2array(coefficients);
k=A(1)
ka=A(2)
kb=A(3)

%finding the values of k,ka and kb @510K

T2=510;%units in K
%partial pressures in pascals
Pa=[2500000;2250000;2000000;1750000;1500000;1250000;1000000;750000;5
00000;250000];
Pb=[2500000;2750000;3000000;3250000;3500000;3750000;4000000;4250000;
4500000;4750000];
%rate of reaction
r2=[0.000641;0.000555;0.000486;0.000485;0.000397;0.000363;0.000257;0.000
220;0.000137;0.000067];
%grouping the data into a dataset array
tb2=table(Pa,Pb,r2);
%defining the rate equation
rate=@(k,x) ((k(1)*((x(:,1)).*(x(:,2))))./((1+k(2)*(x(:,1))+k(3)*(x(:,2)))).^2);
%initial values for k,ka,kb @510K
beta2=[0.01,0.1,1];
%fitting the non-linear model
mdl=fitnlm (tb2,rate,beta2) %naming
coefficients=mdl.Coefficients(:,'Estimate'); B=table2array(coefficients);
k=B(1)
ka=B(2)
kb=B(3)

%finding the values of k,ka and kb @520K

T2=520;%units in K
%partial pressures in pascals
Pa=[2500000;2250000;2000000;1750000;1500000;1250000;1000000;750000;5
00000;250000];

8
Pb=[2500000;2750000;3000000;3250000;3500000;3750000;4000000;4250000;
4500000;4750000];
%rate of reaction
r3=[0.001032;0.000929;0.000871;0.000702;0.000578;0.000540;0.000384;0.000
290;0.000206;0.000109];
%grouping the data into a dataset array
tb3=table(Pa,Pb,r3); %defining the rate equation
rate=@(k,x) ((k(1)*((x(:,1)).*(x(:,2))))./((1+k(2)*(x(:,1))+k(3)*(x(:,2)))).^2);
%initial values for k,ka,kb @520K
gamma3=[0.1,1,10];
%fitting the non-linear model
mdl=fitnlm (tb3,rate,gamma3)
%naming
coefficients=mdl.Coefficients(:,'Estimate');
C=table2array(coefficients);
k=C(1)
ka=C(2)
kb=C(3)

%Question 3
R=8.314; T=[500;510;520]; k=[0.0002;0.003488;0.12895];

x=(1./T); y=log(k); p=polyfit(x,y,1) ;

Ea=-p(1)*R
pre_exponential_factor=exp(p(2))
plot(x,y)

xlabel('1/T')
ylabel('lnk')
title("A GRAPH OF lnk AGAINST 1/T")
%Question 4
X=linspace(0,1,50);
Pao=linspace(2500000,250000,50); k=[A(1);B(1);C(1)]; ka=[A(2);B(2);C(2)];
kb=[A(3);B(3);C(3)];
Fao=linspace(1,0.1,50); Fbo=linspace(1,1.9,50);
group=Fbo./Fao;
w1=(((1+Pao.*(ka(1).*(1-X)+kb(1).*(group-X))).^2).*X)./(k(1).*(Pao.^2).*(1-
X).*(group.*X));
w2=(((1+Pao.*(ka(2).*(1-X)+kb(2).*(group-X))).^2).*X)./(k(2).*(Pao.^2).*(1-
X).*(group.*X));
w3=(((1+Pao.*(ka(3).*(1-X)+kb(3).*(group-X))).^2).*X)./(k(3).*(Pao.^2).*(1-
X).*(group.*X));

9
plot(w1,X,'b-*') ;
hold on
plot(w2,X,'g-o');
hold on
plot(w3,X,'r-o') ;

xlabel('Catalyst Weight')
ylabel('Conversion')
title("A GRAPH SHOWING THE VARIATION OF CONVERSION WITH
CATALYST WEIGHT"

ANSWERS
mdl = Nonlinear regression model:
r1 ~ ((k1*((Pa)*(Pb)))/((1 + k2*(Pa) + k3*(Pb)))^2)

Estimated Coefficients:
Estimate SE tStat pValue
___________ __________ ______ ________
k1 0.0002 4.8456 -77.200 8.877e-11
k2 2.6837e+30 1.1292 23.767 1.0999e-06
k3 2.8513 1.0628 26.829 4.1723e-09

k = 0.0002
ka = 2.6837
kb = 2.8513
Estimated Coefficients:
Estimate SE tStat pValue
________ __________ ______ __________

k1 0.003488 6.6473e-05 52.473 1.9284e-11

k2 0.78944 0.069077 11.428 3.1071e-06

10
 k3 1.5874 0.034353 46.208 5.3168e-11
k = 0.0035
ka = 0.7894
kb = 1.5874
Estimated Coefficients:
Estimate SE tStat pValue
________ _________ ______ __________

k1 0.12895 0.0027697 46.556 5.0081e-11

k2 2.8926 0.27307 10.593 5.5136e-06
k3 8.2542 0.095762 86.195 3.6616e-13
k = 0.1289
ka = 2.8926
kb = 8.2542

Ea =-1.1215e+05
pre_exponential_factor = 1.7407e-13

11
A GRAPH OF CONVERSION AGAINST CATALYTIC WEIGHT

2 3 4 5 6

12
>>

4.1. DISCUSSIONS.

The results from the test indicated that temperature is a crucial factor affecting
catalytic reaction speeds, in line with chemical kinetics principles. The rise in
reaction speed as temperature increases is due to molecules having more energy,
causing more frequent and efficient collisions.
Pressure also plays a vital role, with higher pressure increasing reactant
molecule concentration, leading to more collisions. The amount of catalyst
affects the rate until a saturation point is reached, after which additional catalyst
doesn't notably boost the reaction speed, possibly due to limitations in active
sites. To prove this point from the table of result, one can observe that from
experiment 1(500K) and experiment 2 (510K), experiment 1(0.000272) of flow
rates( 0.6) and experiment 2(0.000384) of flow rate (0.4), the rate of reaction in
experiment 1 was lower as compared to experiment 2 due to temperature
difference.
The LHHW model in catalysis deals with reactions of two molecules on a
surface, where both molecules are absorbed at the same rates on the surface,
which becomes the determining step. Typically, slower flowrates allow for
longer contact between reactants and catalysts, promoting more extensive
reaction progress and higher conversions. However, very low flowrates can lead
to issues like buildup and increased side reactions. Conversely, higher flowrates
enhance reactant mixing but reduce contact time, potentially resulting in lower
conversion rates. Catalytic reactions involve two key parameters, K (adsorption
equilibrium constant) and k (adsorptive constant of molecules). In this
experiment the values from the LHHW are given as at 500K, k=0.001 ka=0.001
kb=0.001, at 510K, k=0.001 ka=0.01 kb=1 and at 520K, k=0.1 ka=1 kb=10
From the table of result directly from the virtual interface, increasing the flow
rate of B and decreasing the flow rate of A result in a decrease in ya (the
fraction of reactant A remaining) and an increase in yb (the fraction of reactant
B remaining). This trend was observed at 500K, 510K, and 520K. It's important
to note that because reactant A was the limiting factor, its flowrate was
deliberately decreased compared to reactant B. This choice was made to truly

13
understand the experiment's essence. Typically, at constant temperatures,
reactant molecules maintain constant kinetic energies, resulting in a relatively
stable rate of collisions. The key variable here is the varied flowrates, and by
reducing the flowrate of the limiting reactant, the amount of A present per unit
time decreases compared to B, affecting the conversion. Additionally, the
product formed under different conditions remained constant due to the minimal
catalyst used.
The graph displaying the catalyst weight versus conversion for the three
temperature settings (500K, 510K, 520K) illustrates that the highest conversion
achieved is 0.9655. It's interesting to note that varying conditions demand
different catalyst amounts to reach this maximum conversion. The graph
highlights that the reaction needing the most catalyst has the lowest temperature
(500K), followed by 510K and 520K, suggesting a lower catalyst necessity.
This scenario showcases that altering reaction paths is possible by either
increasing temperature to boost average kinetic energy for more effective
collisions or by using a catalyst to reduce the activation energy required for the
reaction to take place.
5. Conclusions and Recommendations
The virtual catalytic reactor experiment successfully showcased the basic
concepts of catalytic reactions. Temperature, pressure, and the amount of
catalyst used play a crucial role in determining reaction rates and conversion
efficiencies. Understanding these factors is essential for developing and
enhancing industrial catalytic reactors for a wide range of chemical
processes.The impact of the reactor temperature on conversion was analyzed.
It was noted that as the temperature rose, the reaction rate increased, leading
to a higher yield from the reaction.

6. References
 Raineri D (2001) Virtual laboratories enhance traditional undergraduate
biology laboratories. Biochem. Mol. Biol. Educ. 29(4): 160-162.
 Zacharia Z (2007) Comparing and combining real and virtual
experimentation: An effort to enhance students’ conceptual understanding
of electrical circuits. J. Comp. Assist. Learning. 23(2): 120-132.

14
 Zacharia ZC and Olympiou G (2011) Physical versus virtual
manipulative experimentation in physic
 Sharma S and Ahluwalia PK (2018) Can virtual labs become a new
normal? A case study of Millikan’s oil drop experiment. Eur. J. Physics.
39(6): 1-18. DOI: 10.1088/1361-6404/aada39
 Hernandez-de-Menendez M, Guevara AV, and Morales-Menendez R
(2019) Virtual reality laboratories: A review of experiences. Inter. J. Inter.
Design Manufacturing – IJIDEM. 13(3):
 Alfred M, Neyens DM, and Gramopadhye AK (2018) Comparing
learning outcomes in physical and simulated learning environments. Inter.
J. Ergonomics. 68: 110-117.
 Corter JE, Esche SK, Chassapis C, Ma J, and Nickerson JV (2011)
Process and learning outcomes from remotely-operated, simulated, and
hands-on student laboratories. Comput. Educ. 57(3): 2054-2067.

15
DECLARATION

I declare that:
• This report is my unaided work and is a true reflection of the lab I
participated in.
1. Large portions of it have not been submitted by another student for
assessment.
2. Significant portions of it were not copied from an internet source or a
book.
3. Significant portions of it were not written using chatgpt or any other AI
tool.
If any of the above statements turn out to be false, I forfeit the marks awarded to
this report.

Name Index no Signat

ure

Moro Andy
Samuel 3206820 ___________

Nelson Richmond Ankrah 7219221 ___________

Kyereme Philip
Prince 7218421 ___________
16
17
18