Report 3

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CHE3050S: Chemical Process Unit Design

Department of Chemical Engineering

University of Cape Town

Design Project

Report prepared by: Lunga Patso (PTSLUN002)

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Summary

FIXED BED REACTOR

Project Catalytic Reactor
Design
company
PetroBlabla
Designer Lunga Patso
Date 28 September 2012
Flow profile TYPE : Plug Flow
PROCESS DATA
Feed Effluent
Feed temperature,
o
C 210.00 Effluent temperature,
o
C 245.55
Feed pressure, bara 25.00 Effluent pressure, bara 24.10
Density of feed, kg/m
3

34.25 Density of effluent, kg/m
3

34.25
Molar flow rate of feed, mol/s

373.10 Molar flow rate of effluent, mol/s

373.10
Composition of feed, mol-% Composition of feed, mol-%
n-pentane 30.33 n-pentane 7.41
iso-pentane 3.79 iso-pentane 24.34
2,2 Dimethylpropane 1.52 2,2 Dimethylpropane 4.50
n-hexane 21.06 n-hexane 3.58
2-methylpentane 0.89 2-methylpentane 7.24
3-methyl pentane 0.68 3-methyl pentane 3.54
2,3-dimethylbutane 1.05 2,3-dimethylbutane 2.75
2,2dimethylbutane 0.68 2,2dimethylbutane 6.63
Hydrogen

40.00 Hydrogen

40.00
DATA ON INTERNALS
Catalyst Pt/ Mordenite
Shape of catalyst pellet Cylindrical
Diameter catalyst pellet, mm 1.6
Catalyst density, kg/m
3
2100
Catalyst bed depth, m 12.60
Catalyst weight, kg 220000
Catalyst volume, m
3
174.6
Catalyst bed voidage 0.4
CONSTRUCTION & MATERIALS
Design temperature,
o
C 210
Design pressure, bara 27.5
Tube material Stainless steel
Tube diameter, m 4.2
Tube length, n 15.30
Tube thickness, mm 5.2
Insulation Calcium silicate
Thickness, mm 0.3
Notes

Figure 1 Specification sheet for a catalytic reactor

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Introduction

A feed stream of 373 mol/s C5/C6 hydrocarbons containing: n-pentane, isopentane,2,2-
dimethylproponane,2-methylpentane, 3-methylpentane, 2,3-dimethylbutane, 2,2-
dimethylbutane and hydrogen with mole compositions 30.3,3.79,1.52, 21.1, 0.89, 0.68, 1.05,
0.68 and 40.0 respectively is be converted in a catalytic packed bed reactor into branched
hydrocarbons to yield a final product stream in the process with a purity of less than one
weight percent n-pentane and n-hexane.

Six first order reversible chemical reactions for the conversion of n-pentane and n-hexane
were considered for the rector system which can be seen in Table1. The rates of reaction for
the reacting species has been determined by Hollo et al ( Appl. Catal. A: General 229 (2002),
93).

Table 1: Reversible first order reactions for conversion of C5/C6 hydrocarbons

n-pentane reactions n-pentane isopentane
n-pentane 2,2-dimethylpropane
n-hexane reactions n-hexane 2-methylpentane
n-hexane 3-methylpentane
n-hexane 2,3-dimethylbutane
n-hexane 2,2dimethylbutane

The hydro-isomerisation process is thermodynamically limited, thus the process will be
carried out in line with the following constraints:
The minimum partial pressure of hydrogen in the reactor will be maintained at 10 bar to
avoid catalytic deactivation.
The catalyst under investigation in the hydro-isomerisation of C5/C6 of alkanes is Pt/
Mordenite.
The specifications for the system were to attain a total conversion of n-pentane equal to 95 %
of the equilibrium conversion.

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Assumptions

Gas phase reactions are typically carried out in tubular reactors where the flow is generally
turbulent and in membrane bed reactors. It was assumed that there is no dispersion and there
are no radial gradients in temperature, velocity, or concentration. The plug flow model also
allows for high velocities to be utilised and requires less volume than the other types of
reactors for reactions with a positive order.
The plug flow assumption can be justified as follows: For plug flow
where
Pe
r
is the Peclet number. Fogler (2006) suggested another Peclet number can be defined as
fluid Peclet number, Pe
f
and it uses the characteristics length to determine the fluids
mechanical behaviour. In packed bed, this length is the particle diameter d
p.
In packed bed
where U
0
= empty tube or superficial gas velocity (m/s) =U/ for packed beds

)

From Figure 14-12 Fogler (2006)
0.6

Thus

The essentials assumptions for the development of the model are as follows:
The reactor operates at steady state and the catalyst is very active.
The conditions in the reactor and the surface area of the reactor permit 95% of the
equilibrium conversion of n-pentane in the feed.

It was assumed that the Ergun equation is the suitable model to determine the pressure drop in
the design packed porous bed. In deriving the term of the Ergun equation, it was
assumed that the catalyst particles in the packed bed are cylindrical (sphericity = 0.874). The
pressure drop was determined to be 0.9 bar.
It was assumed that the effects of external mass transfer at the point of highest reaction rate
are negligible and that the reaction rate is governed by intrinsic and internal mass transfer.

] and for the above assumption to hold, it

must be proven that

Where

= 5.012 thus
(

)

Therefore
. C
bulk
= 2.14 mol/m
3

The mode of temperature control in the reactor is adiabatic and since the overall heat transfer
coefficient is small and the temperature difference, heat loss was assumed to be negligible
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Method of solution

Figure 3: Simplified block diagram for obtaining the reaction length in a fixed bed
reactor with heat exchange

Feed =373.10 mol/s
Isothermal reactor
Solve the conversion
Select aspect ratio (L/D) to 3
Determine minimum
catalyst weight
Calculate reactor volume
Calculate reactor diameter
Is P 0.9?
Decrease the aspect ratio
No
Solved
Yes
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Results and Discussion

Adiabatic model without pressure drop

Figure 4 Molar flowrates as a function of catalyst mass Figure 5 Conversion of n-pentane and
n-hexane as function of catalyst mass at 25 bar

Figure 6 The temperature profile of adiabatic catalytic reactor

Table 2 The size if the catalyst and reactor for the three models

Model Isothermal Adiabatic Non-adiabatic
Weight of catalyst (ton) 1000.0 220.0 240.0
Volume of reactor (m
3
) 793.7 174.6 190.5
Diamater of reactor (m) 7.0 4.2 4.3
Aspect ratio (L/D) 3.0 3.0 3.0
Length or reactor (m) 20.9 12.6 13.0
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Figure 7 The temperature profile of non-adiabatic reactor

Figure 8 Pressure drop as function of catalyst weight for adiabatic reactor

Figure 9 Pressure drop as function of bed length for adiabatic reactor

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It can be seen in Table 2 that the catalyst weight and the volume of reactor required to reach the
desired conversion of n-pentane in the reactor is smaller in the adiabatic model since the reactions are
exothermic. Thus the minimum catalyst weight yields the smallest reactor volume due to high
temperature. In the adiabatic model, the energy generated by the reaction remains in the reactor,
increasing the temperature along the length of the reactor. Figure 6 shows the relationship between
the temperature and the weight of the catalyst. The temperature increases with increasing catalyst
weight before passing through a maximum due to the endothermic reaction of 2, 2-dimethylpropane
to 2-methylbutane. After this point, the temperature becomes independent of the catalyst weight and
equilibrium is established.

According to Le Chateliers Principle, the equilibrium concentration will tend to shift towards the
reactants at high temperatures, thus the adiabatic equilibrium conversion is smaller than in the
isothermal model. The adiabatic equilibrium conversion for n-pentane and n-hexane is 0.77 and 0.84
respectively while the isothermal conversions are 0.80 and 0.87 respectively. As the weight of the
catalyst increases, the conversion increases until equilibrium is attained. The adiabatic model also
yields the smallest diameter and length of the reactor. In the isothermal model, the temperature
remains constant throughout the system the system, thus the rate and equilibrium constants remain
constant.

Figure 4 shows how the molar flowrate of species change with the catalyst weight. Feed rate could
affect the reaction rate as the initial reaction rate is driven by concentration force. It can be seen in
Figure 4 that the molar flowrates of n-pentane (species a) and n-hexane (species d) decreases with
increasing catalyst weight. The observed trend might be due to the fact that both species are reactive
species, thus as the reaction progresses; n-pentane and n-hexane are consumed in the forward
reversible reactions to form the branched hydrocarbons. It can also be observed in Figure 4 that the
initial slopes for the 2-Methylbutane (species b) and 2,2-Dimethylpropane curves (species c) curves
are identical thus their initial rates of formation are the same. However, the flowrate of 2,2-
dimethylpropane increases as it is formed from n-pentane, passes through a maximum then start to
decreases as it gets converted to 2-methylbutane. Thus the flowrate of 2-methylbutane increases as
the weight of catalyst increases passes through a maximum before equilibrium is attained.

Figures 7 show the relationship between the temperature and weight of catalyst for the non-adiabatic
model. The temperature decreases with increasing weight of catalyst.

Figure 8 shows the relationship between the pressure drop in the reactor and the weight of the
catalyst. It can be seen that the pressure drop decreases as the weight of the catalyst weight increases.
A similar trend is observed in Figure 9, where the pressure drop in the catalytic reactor decreases
with increasing bed length. For gasses flowing through catalytic reactors, with significant pressure
drop, the reduction in pressure with position down the reactor increases the volumetric flowrate.
Since the inlet molar flowrate of species were kept constant in this design, the increases in
volumetric flowrate down the length of reactor decreases the concentrations (Equation 1 in appendix)
over what they would be if pressure drop was negligible. Since the reaction rates of species are a
strong function of concentration, the increases in volumetric flowrate might affect the reaction rates.

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Appendices

Generated Scilab code for adiabatic model without a pressure drop

// catalytic reactor for isomerisation of C5/C6 stream
// n-pentane > i-pentane
// n-pentane > 2,2dimethylpropane
// n-hexane > 2methylpentane
// n-hexane > 3methylpentane
// n-hexane > 2,3dimethylbutane
// n-hexane > 2,2dimethylbubae
// A=nC5, B=iC5, C=2,2DMP, D=nC6,E=2MPen,F=3Mpen,G=2,3DMB,H=2,2DMB,I=H2
clear;clc();lines(0);
graph=gda();
fontsize=4;
graph.title.font_size=fontsize+1;
graph.x_label.font_size=fontsize;
graph.y_label.font_size=fontsize;
graph.z_label.font_size=fontsize;
graph.font_size=fontsize;
graph.thickness=2;
// Data
names=['A','B','C','D','E','F','G','H','I'];
Tf=483.15; // [K]
Tr0=483.15; // [K]
P0=25; // Initial pressure [bar]
P1=0.9; // Pressure drop [bar]
P=25; // Total pressure [bar]
dca=0.0016; // diameter of catalyst [m]
dc=2e6; // density of catalyst [g/m3]
e=0.4; // porosity
db=dc*(1-e); // density of bed [g/m3]
Rg=8.314; // J/mol.K
KE1=3.841;KE2=0.808;KE3=2.322;KE4=1.069;KE5=0.904;KE6=2.579;// equilibrium constants
PAR1=7.97*10^-6;PAR2=19.7;PAR3=34.3;PAR4=3.36*10^-4;PAR5=58.4; PAR6=231.1;// kinetic
constants determined for the isomerisation
Fa0=111.18;Fb0=12.31;Fc0=3.731;Fd0=76.48;Fe0=1.49;Ff0=0.75; Fg0=0.37;Fh0=1.86;Fi0=149.24; //
Inlet molar flowrates [mol/s]
F0=[Fa0 Fb0 Fc0 Fd0 Fe0 Ff0 Fg0 Fh0 Fi0];
Ft0=sum(F0);
Hrxn1=-8100; Hrxn2=-18800; Hrxn3=-6700;Hrxn4=-4400;Hrxn5=-10800; Hrxn6=-18200; // Heat of
reaction [J/mol]
Ea1=147000 ; // activation energy [J/mol]
Ea2=123000; //activation energy [J/mol]
// heat capacity constants
C1=[-3.12E+00,-1.55E+01,-5.73E+00,-1.10E+01,-3.05E+01,1.90E+00,7.83E+00,-3.82E+01,0];
C2=[4.68E-01,5.27E-01,4.81E-01,5.89E-01,6.85E-01,5.17E-01,4.90E-01,7.10E-01,0];
C3=[-1.92E-04,-2.57E-04,-1.92E-04,-2.62E-04,-3.65E-04,-1.74E-04,-1.34E-04,-3.91E-04,0];
// Rj =vij*ri i.e the overall reaction rate of species j in the reaction scheme
vij=[-1 -1 0 0 0 0;
1 0 0 0 0 0;
0 1 0 0 0 0;
0 0 -1 -1 -1 -1;
0 0 1 0 0 0;
0 0 0 1 0 0;
0 0 0 0 1 0;
0 0 0 0 0 1;
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0 0 0 0 0 0];
//define a function for the ODE solver
function f=pfr(mass, y) //y= is the vector [X,T]
F=y(1:9);T=y(10);
Ft=sum(F);
x=F./Ft
Pi=x*P // Defining partial pressure [bar]
// Define the heat capacity
Cpa=C1(1)+(C2(1)*T)+(C3(1)*T^2);
Cpb=C1(2)+(C2(2)*T)+(C3(2)*T^2);
Cpc=C1(3)+(C2(3)*T)+(C3(3)*T^2);
Cpd=C1(4)+(C2(4)*T)+(C3(4)*T^2);
Cpe=C1(5)+(C2(5)*T)+(C3(5)*T^2);
Cpf=C1(6)+(C2(6)*T)+(C3(6)*T^2);
Cpg=C1(8)+(C2(8)*T)+(C3(8)*T^2);
Cph=C1(7)+(C2(7)*T)+(C3(7)*T^2);
Cpi=C1(9)+(C2(9)*T)+(C3(9)*T^2);
dCp1=Cpb-Cpa;dCp2=Cpc-Cpa;dCp3=Cpe-Cpd;dCp4=Cpf-Cpd;dCp5=Cpg-Cpd;dCp6=Cph-Cpd;
PC5 =Pi(1)+Pi(2)+Pi(3);
PC6 =Pi(4)+Pi(5)+Pi(6)+Pi(7)+Pi(8);
PAR11=PAR1*exp(-Ea1/Rg*(1/T-1/Tr0)); //rate constant at T
DHr1=Hrxn1+dCp1*(T-298);//heat of the reaction
// define the equilibrium constant at T
KE11=KE1*exp((-DHr1/Rg)*((1/T)-(1/Tr0)))
// Define ri > rate of step i [mol/s.gcat]
r1=(PAR11*Pi(1)*(1-Pi(2)/(KE11*Pi(1))))/(Pi(9)+PAR2*PC5+PAR3*PC6);
r3=(PAR44*Pi(4)*(1-Pi(5)/(KE33*Pi(4))))/(Pi(9)*(1+PAR5*PC5+PAR6*PC6));
R1=-r1-r2;R2=r1;R3=r2;R4=(-r3-r4-r5-r6);R5=r3;R6=r4;R7=r5;R8=r6;R9=0;
f(1)=R1; //f(1)=dX/dW
f(2)=R2; //f(1)=dX1/dW
f(3)=R3; //f(1)=dX2/dW
f(4)=R4; //f(1)=dX/dW
f(5)=R5; //f(1)=dX3/dW
f(6)=R6; //f(1)=dX4/d
f(7)=R7; //f(1)=dX5/dW
f(8)=R8; //f(1)=dX6/dW
f(9)=R9; //f(1)=dX/dW
sumFCp=(F(1)*Cpa+F(2)*Cpb+F(3)*Cpc+F(4)*Cpd+F(5)*Cpe+F(6)*Cpf+F(7)*Cpg+F(8)*Cph);
//sum of the heat capacities
f(10)=-(DHr1*r1+DHr2*r2+DHr3*r3+DHr4*r4+DHr5*r5+DHr6*r6)/sumFCp
endfunction
y0=[F0 Tr0]' //initial conditions X=0, T=Tf
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n=100;
mass=logspace(1,9,n)';mass(1)=0; //define the range of catalyst masses to be integrated over
y=ode(y0,mass(1),mass,pfr); //call the ode integrator
F=y(1:9);T=y(10) //extract a vector of the values for X and T at the m values
//F=y(1:8);T=y(9) //extract a vector of the values for X and T at the m values
scf(0);clf(0); //plot X & T vs mass
plot(mass,y((1:9),:)');
xtitle('Adiabatic catalytic reactor','Mass of catalyst(g)','Flowrate (mol/s)');
legend('Fa','Fb','Fc','Fd','Fe','Ff','Fg','Fh','Fi0');
scf(1);clf(1);
plot(mass,y((10),:)');
xtitle('Adiabatic catalytic reactor','Mass of catalyst (g)','Temperature (K)');
V=mass/db;
scf(2);clf(2);
plot(V,y((10),:)');
xtitle('Adiabatic catalytic reactor','Volume of reactor(m3)','Temperature (K)');
X=(Fa0-y(1,:))/Fa0; // conversition of n-pentane
X1=(Fd0-y(4,:))/Fd0; // conversion of n-hexane
scf(3);clf(3);
plot(V(2:n),X(2:n),'red');
plot(V(2:n),X1(2:n),'blue');
gg=gca();gg.log_flags = "lnn"
xtitle('Adiabatic catalytic reactor','Volume of reactor [m3]','Conversion ');
legend(['XC5','XC6']);
scf(4);clf(4);
plot(mass(2:n),X(2:n),'red');
plot(mass(2:n),X1(2:n),'blue');
plot(mass,0.73036,'--green')
xtitle('Adiabatic catalytic reactor','Mass of catalyst [g]','Conversion ');

Generated Scilab code for adiabatic reactor model with pressure drop
graph=gda();
fontsize=3;
graph.thickness=2;
names=['A','B','C','D','E','F','G','H','I'];
T1=483.15; // [K]
P0=25; // Initial pressure [bar]
P1=-0.9; // Pressure drop [bar]
P=P0+P1; // Total pressure [bar]
dca=0.0016; // diameter of catalyst [m]
dp=2e6; // density of catalyst [g/m3]
e=0.4; // porosity
db=dp*(1-e); // density of bed [g/m3]
k=0.05; // thermal conductivity for stainless steel material
s=0.0003;// Thickness of insulation
U=0; // Overall heat transfer coefficient [W/m2.K] guess
D=4.2; // diameter of the reactor [m]
a=4/D; // heat-exchange area per volume of reactor [m2/m3]
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Rg=8.314; // J/mol.K
Ft0=sum(F0);
reaction [J/mol]
dH=[-8100 -18800 -6700 -4400 -10800 -18200]'
C1=[-3.12E+00,-1.55E+01,-5.73E+00,-1.10E+01,-3.05E+01,1.90E+00,7.83E+00,-3.82E+01,0];
C2=[4.68E-01,5.27E-01,4.81E-01,5.89E-01,6.85E-01,5.17E-01,4.90E-01,7.10E-01,0];
C3=[-1.92E-04,-2.57E-04,-1.92E-04,-2.62E-04,-3.65E-04,-1.74E-04,-1.34E-04,-3.91E-04,0];
dr=2.98;
u0=240e-6;
d0=4.2;
v0=(Ft0*Rg*T1)/P;
function f=pfr1(W, y);
F=y(1:9)
T=y(10)
Pi=y(11)
Ft=sum(F); //total molar flow
v=(v0*Ft)/Ft0; //volumetric flow rate
c=Ft/v0;
x=F/Ft
Pt=c*Rg*T*1e-5
Pi=x*Pt
Cpa=C1(1)+(C2(1)*T)+(C3(1)*T^2);
Cpb=C1(2)+(C2(2)*T)+(C3(2)*T^2);
Cpc=C1(3)+(C2(3)*T)+(C3(3)*T^2);
Cpd=C1(4)+(C2(4)*T)+(C3(4)*T^2);
Cpe=C1(5)+(C2(5)*T)+(C3(5)*T^2);
Cpf=C1(6)+(C2(6)*T)+(C3(6)*T^2);
Cpg=C1(8)+(C2(8)*T)+(C3(8)*T^2);
Cph=C1(7)+(C2(7)*T)+(C3(7)*T^2);
Cpi=C1(9)+(C2(9)*T)+(C3(9)*T^2);
Cpt=[Cpa Cpb Cpc Cpd Cpe Cpf Cpg Cph Cpi]'
PC5 =Pi(1)+Pi(2)+Pi(3);
PC6 =Pi(4)+Pi(5)+Pi(6)+Pi(7)+Pi(8);
PAR11=PAR1*exp(-Ea1/Rg*(1/T-1/T1)); //rate constant at T
PAR44=PAR4*exp(-Ea2/Rg*(1/T-1/T1)); //rate constant at T
DHr1=Hrxn1+dCp1*(T-T1);//heat of the reaction
KE11=KE1*exp((-DHr1/Rg)*((1/T)-(1/T1)))
KE22=KE2*exp((-DHr2/Rg)*((1/T)-(1/T1)))
KE33=KE3*exp((-DHr3/Rg)*((1/T)-(1/T1)))
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KE44=KE4*exp((-DHr4/Rg)*((1/T)-(1/T1)))
KE55=KE5*exp((-DHr5/Rg)*((1/T)-(1/T1)))
KE66=KE6*exp((-DHr6/Rg)*((1/T)-(1/T1)))
f(1)=R1; //f(1)=dX/dW
f(2)=R2; //f(1)=dX1/dW
f(3)=R3; //f(1)=dX2/dW
f(4)=R4; //f(1)=dX/dW
f(5)=R5; //f(1)=dX3/dW
f(6)=R6; //f(1)=dX4/d
f(7)=R7; //f(1)=dX5/dW
f(8)=R8; //f(1)=dX6/dW
f(9)=R9; //f(1)=dX/dW
Rt=[R2 R3 R4 R5 R6 R7 ]'
rtdk=Rt.*dH
ftcp=F.*Cpt
A=%pi*(dr^2)/4
d=d0*(Pi/P*T/T1);
G=((v0*d)/(%pi*dr^2)/4);
a=(G*P*(1-e)^2*150*u0)/(d^2*T^2*d0*Ft0*e^3*1e3);
b=(G^2*P*(1-e)*175)/(d*d0*T1*Ft0*e^3*1e3);
dPi=((-T/Pi)*Ft*(a*T+b)*(dp/A))/1e6;
dT=(-sum(rtdk)+(U*(a/db)*(T1-T)))/sum(ftcp)
f=[f(1) f(2) f(3) f(4) f(5) f(6) f(7) f(8) f(9) dT dPi];
endfunction
f0=[111.18 12.31 3.731 76.48 1.49 0.75 0.37 1.86 149.24 T1 19*1e5]';
n=100
Wmax=1e10
W=logspace(5,log10(Wmax),n);
y=ode(f0,W(1),W,pfr1);
z=((16*W)/(%pi*db))^(1/3);
scf(1);clf(1);
plot(W,y((1:8),:));
xtitle('Molar Flow rates against catalyst weight','Weight of catalyst, W [g]','molar flow rate, F, [mol/s]');
scf(2);clf(2);
plot(W,y(10,:))
xtitle('Temp versus catalyst mass','mass, W [g]','Temperature, T, [K]');
scf(3);clf(3)
Xe= (f0(1)-y(1,:))/f0(1);
Xe1=Xe(100)
x1=0.95*Xe1
disp(Xe1,x1)
x = 0.95*Xe
a= find(Xe > 0.95*Xe(n))
b=a(1)
c_w =W(b)
plot(W,Xe(1,:))
xtitle('Conversion versus catalyst mass','mass, W [g]','Conversion, Xe, [-]');
scf(4);clf(4);
plot(z,y(11,:))
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xtitle('Pressure drop against bed length','bed length, z [m]','Pressure drop, deltaP, (bar)')
disp(c_w, 'Catalyst weight is');
Wp=c_w
ratio=2
dr=(Wp/(2*dp*(1-e)*%pi))^(1/3)
printf('\ndiameter of reactor = %6.2f ',dr);
disp(dr)
lr=2*dr
printf('\nlength of reactor = %6.2f ',lr);
disp(lr);
vr=((%pi*(dr^2)*lr*1000))/(4)
printf('\reactor volume is = %6.2f ',vr)
Dm=8.82e-6;
A=%pi*(dr^2)/4
v1=v0/A;// interficial vel
u=v1/e;
Dz=0.73*Dm+(0.5*u*d)/(1+(9.7*Dm/u0*d));
Pn=(u*z)/Dz
Z=z./dr
scf(5);clf(5);
plot(Z,Pn)
printf('\nlength of reactor = %6.2f ',Ft0);
disp(Ft0);

Generated Scilab code for non-adiabatic model without a pressure drop
graph=gda();
fontsize=4;
graph.thickness=2;
// Data
names=['A','B','C','D','E','F','G','H','I'];
Tf=483.15; // [K]
Tr0=483.15; // [K]
P=25; // Total pressure [bar]
Dc=0.0016; // diameter of catalyst [m]
dc=2e6; // density of catalyst [g/m3]
e=0.4; // porosity
db=dc*(1-e); // density of bed [g/m3
pi=3.14159;
D=6.96; // diameter of the reactor [m]
a=4/D; // heat-exchange area per volume of reactor [m2/m3]
k=0.05; // thermal conductivity for stainless steel material
s=0.0003;// Thickness of insulation
U=k/s; // Overall heat transfer coefficient [W/m2.K] guess
Rg=8.314; // J/mol.K
Ta=298.15;
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16 | P a g e

Ft0=sum(F0);
Cpa=178.28;Cpb=179.11;Cpc=181.95;Cpd=212.43;Cpe=215.26;Cpf=211.00;Cpg=213.72;Cph=213.40;Cp
i=29.20;
reaction [J/mol]
C1=[-3.12E+00,-1.55E+01,-5.73E+00,-1.10E+01,-3.05E+01,1.90E+00,7.83E+00,-3.82E+01,0];
C2=[4.68E-01,5.27E-01,4.81E-01,5.89E-01,6.85E-01,5.17E-01,4.90E-01,7.10E-01,0];
C3=[-1.92E-04,-2.57E-04,-1.92E-04,-2.62E-04,-3.65E-04,-1.74E-04,-1.34E-04,-3.91E-04,0];
// Rj =vij*ri i.e the overall reaction rate of species j in the reaction scheme
vij=[-1 -1 0 0 0 0;
1 0 0 0 0 0;
0 1 0 0 0 0;
0 0 -1 -1 -1 -1;
0 0 1 0 0 0;
0 0 0 1 0 0;
0 0 0 0 1 0;
0 0 0 0 0 1;
0 0 0 0 0 0];
//define a function for the ODE solver
function f=pfr(mass, y) //y= is the vector [X,T]
F=y(1:9);T=y(10);
Ft=sum(F);
x=F./Ft
Pi=x*P // Defining partial pressure [bar]
Cpa=C1(1)+(C2(1)*T)+(C3(1)*T^2);
Cpb=C1(2)+(C2(2)*T)+(C3(2)*T^2);
Cpc=C1(3)+(C2(3)*T)+(C3(3)*T^2);
Cpd=C1(4)+(C2(4)*T)+(C3(4)*T^2);
Cpe=C1(5)+(C2(5)*T)+(C3(5)*T^2);
Cpf=C1(6)+(C2(6)*T)+(C3(6)*T^2);
Cpg=C1(8)+(C2(8)*T)+(C3(8)*T^2);
Cph=C1(7)+(C2(7)*T)+(C3(7)*T^2);
Cpi=C1(9)+(C2(9)*T)+(C3(9)*T^2);
PC5 =Pi(1)+Pi(2)+Pi(3);
PC6 =Pi(4)+Pi(5)+Pi(6)+Pi(7)+Pi(8);
DHr1=Hrxn1+dCp1*(T-Tr0);//heat of the reaction
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f(1)=R1; //f(1)=dX/dW
f(2)=R2; //f(1)=dX1/dW
f(3)=R3; //f(1)=dX2/dW
f(4)=R4; //f(1)=dX/dW
f(5)=R5; //f(1)=dX3/dW
f(6)=R6; //f(1)=dX4/dW
f(7)=R7; //f(1)=dX5/dW
f(8)=R8; //f(1)=dX6/dW
f(9)=R9; //f(1)=dX/dW
sumFCp=(F(1)*Cpa+F(2)*Cpb+F(3)*Cpc+F(4)*Cpd+F(5)*Cpe+F(6)*Cpf+F(7)*Cpg+F(8)*Cph);
//sum of the heat capacities
f(10)=(-(DHr1*r1+DHr2*r2+DHr3*r3+DHr4*r4+DHr5*r5+DHr6*r6)/sumFCp)+((U*a/db)*(Ta-
T))/sumFCp; //f(10)=dT/dW Energy balance
//f(i) is a vector that represents the change of flowrate and the change of temperature with catalyst mass.
endfunction
y0=[F0 Tr0]' //initial conditions X=0, T=Tf
n=100;
mass=logspace(1,9,n)';mass(1)=0; //define the range of catalyst masses to be integrated over
y=ode(y0,mass(1),mass,pfr); //call the ode integrator
F=y(1:9);T=y(10) //extract a vector of the values for X and T at the m values
//F=y(1:8);T=y(9) //extract a vector of the values for X and T at the m values
scf(0);clf(0); //plot X & T vs mass
plot(mass,y((1:9),:)');
xtitle('Non-adiabatic catalytic reactor','Mass of catalyst(g)','Flowrate (mol/s)');
scf(1);clf(1);
plot(mass,y((10),:)');
xtitle('Non-adiabatic catalytic reactor','Mass of catalyst(g)','Temperature (K)');
V=mass/db;
scf(2);clf(2);
plot(V,y((10),:)');
xtitle('Non-adiabatic catalytic reactor','Volume of reactor(m3)','Temperature (K)');
X=(Fa0-y(1,:))/Fa0; // conversition of n-pentane
X1=(Fd0-y(4,:))/Fd0; // conversion of n-hexane
scf(3);clf(3);
plot(V(2:n),X(2:n),'blue');
plot(V(2:n),X1(2:n),'red');
xtitle('Non-adiabatic catalytic reactor','Volume of reactor [m3]','Conversion ');
scf(4);clf(4);
plot(mass(2:n),X(2:n),'red');
plot(mass(2:n),X1(2:n),'blue');
plot(mass,0.7342,'--green')
xtitle('Non-adiabatic catalytic reactor','Mass of catalyst [g]','Conversion ');

Equations
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(1)
Where C
A
is the concentration of A (mol/m
3
), F
A
is the molar flowrate (mol/s) and v
A
is the
volumetric flowrate of A (m
3
/s)

For ideal gasses

thus

Thus
(2)
Thus with constant number of moles, and since the mass flowrate is constant at steady state,
this leads to a constant density and pressure drop in the reactor.

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] and for the above assumption to hold, it

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