MODELING AND SIMULATION OF THE

CONVERSION OF KAOLIN TO METAKAOLIN IN A

FIXED BED REACTOR

Presented By: ADVANCED REACTOR ANALYIS

Daniel Edoh Adanenche CHEN 903
(P19EGCE9008)
 PRESENTATION OUTLINE

• Introduction

• Mathematical Models

• Model Solution

• Model Analysis

• Conclusion

• References
 1

INTRODUCTION
 
• Kaolin

• Calcination of Kaolin

Kaolin Metakaolin

Metakaolin Spinel

Spinel Mullite
• Fixed Bed Reactors
 2

MATHEMATICAL MODELS
• Model Assumptions
 The particle is initially pure kaolinite.

 A dehydroxylation reaction of the form of Equation (1) takes place throughout the
particle to produce water vapour and porous metakaolin. The rate of the dehydration
reaction, which is given by Equation (4), may vary through the particle.

 All physical properties are assumed to be constant during dehydroxylation. In

particular, the effects of any structural changes on the diffusion coefficient are
ignored.

 Heat and mass transfer fluxes inside the particle are modelled using an effective
thermal conductivity and an effective diffusion coefficient, respectively, following
the practice of Bird et al. (2002).

 The particle porosity is assumed constant, with a value in between the very low
porosity of kaolin and the relatively high porosity of metakaolin.
 3

MATHEMATICAL MODELS CONT’D

 
• Rate Equation

 .5

 ..6

• Continuity Equation
• 7

 8

 9

 .10
 4

MATHEMATICAL MODELS CONT’D

 
• Energy Equations

• .11
 5

MODEL SOLUTION
• Model Parameters

Table 1 – Model parameters used in the simulation

Parameter Value Reference
3.1 x Wefers and Misra (1987)
80 Wefers and Misra (1987)
80
7x Wefers for
Value andmetakaolin;
Misra (1987) Fowler et al. (1977)

131 Value for metakaolin;

From parameter Fowler et al. (1977)
estimation
Experimental conditions of Wang et al. (2006); Rp
100
=Dp/2=50 μm
131 From parameter
Incropera et al.estimation
(2007)
1.5

Experimental conditions of Wang et al. (2006); Rp

Beyer et al. (1989)
100
147 =Dp/2=50 μm

2.5
1.5 x Incropera et al.estimation
From parameter (2007)
Based on minimum Sherwood number (Sh = 2)
0.1
 Beyer et al. (1989)
147

From parameter estimation

Based on minimum Sherwood number (Sh = 2)

0.1
 
 6

MODEL SOLUTION CONT’D

102 -
80 -
80 -
-1 Discussed above
Wang et al. (2006)
1
-1 Discussed above
3 Typical environmental water vapour pressure
Wang et al. (2006)
1
8.314 Ideal gas constant
3 Typical environmental water vapour pressure
873, 893, 923 Experimental conditions of Wang et al.
(2006)
8.314 Ideal gas constant
298 Particle initially at ambient temperature

873, 893, 923 Experimental conditions of Wang et al.

1.5 From Equation (1)
(2006)
0.5 From Equation (1)
298 Particle initially
Altundoğan andat ambient
Tümen temperature
(2003)
0.3
19
1.5 Wefers and Misra
From Equation (1)(1987)
3.1 x Wefers and Misra (1987)
0.5 From Equation (1)

0.3 Altundoğan and Tümen (2003)

19 Wefers and Misra (1987)

Wefers and Misra (1987)

 9

MODEL ANALYSIS
• Water Vapour Concentration Profile

Figure 1: Water Vapour Concentration Profile

 8

MODEL ANALYSIS
• Kaolin Concentration Profile

Figure 2: Kaolin Concentration Profile

 7

MODEL ANALYSIS
• Temperature profile inside the particle

Figure 3: Temperature Profile

 10

MODEL ANALYSIS
• Kaolin Concentration Profile

104 Concentration of Kaolin Vs Radius

3.1590832

3.159083

3.1590828
Concentration of Kaolin, mol/m3

3.1590826

3.1590824

3.1590822

3.159082

3.1590818

3.1590816

3.1590814

3.1590812
0 5 10 15 20 25 30 35 40
Radius,m
 11

CONCLUSIONS

• It can be concluded that the outer layer of a particle is more likely to

convert directly to the final product (metakaolin) while intermediate

spinel and mullite are more probable at the particle center where

temperature and vapour pressure is higher.

 12

REFERENCES
• Amiri, A., Bekker, A. V., Ingram, G. D., Livk, I., & Maynard, N. E. (2013).
A 1-D non-isothermal dynamic model for the thermal decomposition of a
gibbsite particle. Chemical Engineering Research and Design, 91(3), 485-
496.
• Bird, R.B., Stewart, W.E., & Lightfoot, E.N. 2002. Transport phenomena,
second ed. John Wiley, New York, p. 565.
• Beyer, H.K., Borbély, G., Miasnikov, & P. Rózsa, P. 1989. A new potential
large-scale application of zeolites as fire-retardant material, in: Karge, H.G.,
Weitkamp, J. (Eds.), Zeolites as Catalysts, Sorbents, and Detergent
Builders: Applications and Innovations, Elsevier, Amsterdam, pp. 635–644.
• Incropera, F.P., DeWitt, D.P., Bergman, T.L., & Lavine, A.S. 2007.
Fundamentals of Heat and Mass Transfer, sixth ed. John Wiley, Hoboken.
• Wang, H., Xu, B., Smith, P., Davies, M., DeSilva, L., & Wingate, C. 2006.
Kinetic modelling of gibbsite dehydration/amorphization in the temperature
range 823–923 K. Journal of Physics and Chemistry of Solids. 67, 2567–
2582.
 13

APPENDIX

• MATLAB Codes
function [c,f,s] = FBR_Kaolin_Dehydrationpde(r,t,u,dudr)
global T Cw Tb R CK
dCKdr=dudr(1);
dCwdr=dudr(2);
dTdr=dudr(3);
CK=u(1);
Cw=u(2);
T=u(3);
% Given Data
E = 0.3;
De=7e-10;
rho = 3.1e4;
Cp = 80;
alpha=1.5;
lambdae=19;
deltaH = 147e3;
n1=-1;
n2=1;
k0=2.5e24;
Ea=131e3;
R=8.314;
rK =k0*(exp(-Ea/(R*T)))*(Cw^n1)*(CK^n2);
 14

APPENDIX

c = [1; E; rho*Cp];
f = [3*dCKdr; De*dCwdr; lambdae*dTdr];
s = [rK; alpha*(rK); -deltaH*(rK)];
end

function u0 = FBR_Kaolin_Dehydrationic(r)
global T Cw Tb R

Pwb=3000; % 3 kPa=3000 Pa=3000 J/sec

R=8.314; % J/mol.K
Tb=873; % K
CK0=3.1e4; % mol/m3
Cwb= Pwb/(R*Tb); % mol/m3
T0 = 298; % K

u0 = [CK0; Cwb; T0];

end
 15

APPENDIX

function [pl,ql,pr,qr] = FBR_Kaolin_Dehydrationbc(rl,ul,rr,ur,t)

global T Cw Tb R

Pwb=3000; % 3 kPa=3000 Pa=3000 J/sec

R=8.314; % J/mol.K
Tb=873; % K
Cwb=Pwb/(R*Tb); % mol/m3

lambdae=19;
K=0.1;
h=1.5;

pl = [0; 0; 0];
ql = [0; 1; 1];
pr = [0; K*(ur(2)-Cwb); h*(ur(3)-Tb)];
qr =[1; 1; -1];

end
 16

APPENDIX

function New_FBR_Kaolin_Dehydration_Soln
clear all
close all
clc

m = 2;
r = linspace(0,40,50);
t = linspace(0,250,10);
sol = pdepe(m,@FBR_Kaolin_Dehydrationpde,@FBR_Kaolin_Dehydrationic,....
@FBR_Kaolin_Dehydrationbc,r,t);
CK = sol(:,:,1);
Cw = sol(:,:,2);
T = sol(:,:,3);

figure
surf(r,t,CK)
title('Concentration of Kaolin as Function of Time and Particle Radius')
xlabel('Radius (miro-meter)')
ylabel('Time (Sec)')
zlabel('Kaolin Concentration (mol/m3)')
 17

APPENDIX
figure
surf(r,t,Cw)
title('Concentration of Water Vapour as Function of Time and Particle
Radius')
xlabel('Radius (miro-meter)')
ylabel('Time (Sec)')
zlabel('Water Vapour Concentration (mol/m3)')

figure
surf(r,t,T)
title('Temperature as Function of Time and Particle Radius ')
xlabel('Radius (miro-meter)')
ylabel('Time (Sec)')
zlabel('Temperature (K)')

figure
plot(t,T)
xlabel('Time,S')
ylabel('Temperature, K')
title('Teperature-Time Profile')

figure
plot(t,Cw)
xlabel('Time,S')
ylabel('Concentration of Water Vapour, mol/m3')
title('Concentration of Water Vapour Vs Time’)
 18

APPENDIX

figure
plot(r,CK(end,:))
xlabel('Radius,m')
ylabel('Concentration of Kaolin, mol/m3')
title('Concentration of Kaolin Vs Radius')

figure
plot(r,Cw(end,:))
xlabel('Radius, m')
ylabel('Concentration of Water Vapour, mol/m3')
title('Concentration of Water Vapour Vs Radius')

figure
plot(r,T(end,:))
xlabel('Radius, m')
ylabel('Temperature, K')
title('Temperature Vs Radius')
end