P0= 1 atm

Tubular Reactor
Inner Diameter: 0.025 m
Length: 1 m

Linear Velocity: 50 cm / s

Initial Feed:
10% o-xylene
2, 6, 10% oxygen
Balance Helium (inerts)

Total Molar Flow Rate: 1 kmol / hr

U = 20 W / m^2 K

Activation Energies
E1: 8.76*10^4 J / mol
E2: 10^5 J / mol

k0:

k1: 7.146*10^7 e (-E1/RT) mol / m^3 s atm^1.5

k2: 1.758*10^8 e (-E2/RT) mol / m^3 s atm^2

Delta HR,1: -1159 kJ/mol

Delta HR,2: -2162.5 kJ/mol

Cp (J / mol K)

xylene 187

O2 29

Anhydride 160

H2O 75

CO 29

Inert 20
Goals

For entering oxygen contents of 2, 6, and 10 mol%

1: Investigate the impact of changing feed temperatures of 585, 605, and 625 K. Also,
permutate with the jacket temperatures of 290, 300, and 310 K

2: Produce the following output plots:

a. Outlet conversion of 0-Xylene vs Inlet Temperature, Entering Oxygen Partial Pressure,
and Jacket Fluid Temperature
b. Temperature vs Reactor Volume for all conditions in Part 2(a)
c. Selectivity of Anhydride relative to undesired carbon monoxide for all conditions in Part
2(a)

3. Based on results from Parts 1 and 2, what operating conditions of entering reactor fluid
temperature, jacket fluid temperature, and oxygen partial pressure would you recommend?
Justify such recommendation

Mechanism and Rate Law

o-Xylene + 3 O2 -> phthalic anhydride + 3 H2O

0-Xylene + 6.5 O2 -> 8 CO + 5 H2O
Rate 1 = k1 * P xylene * P O2 ^ 0.5
Rate 2 = k2 * P xylene * P O2

Pressure in atm
Rates in mol / m^3 s

1: Graphs - Graphs of changing feed temperatures; 585, 605, 625 K

Graphs of changing jacket temperatures; 290, 300, 310 K
Graphs of changing inlet oxygen fraction: 0.02, 0.06, 0.1 fraction
3x3x3 = 27 different graphs

2: a Graphs - Graphs of outlet conversion of o-Xylene vs Inlet Temperature (585, 605, 625 K)
Graphs of outlet conversion of o-Xylene vs Entering Oxygen Partial Pressure (P total = 1 atm,
oxygen mol percent is changing, 0.02, 0.06, 0.1)
Graphs of outlet conversion of o-Xylene vs Jacket Fluid Temperature (585, 605, 625 K)
2: b Graphs - Graphs of temperature vs reactor volume for all conditions in 2 a

2: c. Graphs - Graphs of selectivity of Anhydride relative to undesired Carbon Monoxide for all
conditions in 2 a (rxn 1 has anhydride and rxn 2 has carbon monoxide, which is favored)

3: Out of the 3 changing variables; feed temperature, jacket temperature, and oxygen partial
pressure, which combination of the three would you want to use, aka best ratio of conversion of
the o-Xylene and oxygen while considering how much anhydride and carbon monoxide you
produce (minimize the carbon monoxide, maximize the anhydride)

Selectivity

Equation 1 is desired (anhydride) - R

Equation 2 is undesired (carbon monoxide) - S
S R/S = rate1 / rate2 = rate of formation of R / rate of formation of S

Overall selectivity
S R/S = FR / FS = exit moles R / time / exit moles S / time (Flow reactor)

MATLAB CODE COPY AND PASTE GIVES A GRAPH OF TEMPERATURE IN THE

REACTOR

%CM3510 Spring 2022 Design Project

clear
clc
%Prompted Inputs
yO2o = input('Feed mole fraction of Oxygen = ');
Tj = input('Jacket Temperature in K = ');
To = input('Feed Temperature in K = ');

% Constants
P = 1; %Given ambient pressure in atm
yXo = 0.1; %Given mole fraction of 0-xylene
VT = ((0.025/2)^2)*3.14*1; %Calculated volume of the reactor in m^3
A = ((0.025/2)^2)*3.14; %Calculated area of the reactor
V = 0.5; %Given feed velocity in m/s
Q = V*A; %Calculated volumetric flow rate in m^3/s
SA = 3.14*0.025; %Calculated surface area of the reactor

UA = 0.02*SA; %Calculated reactor jacket transfer coefficient in kj/s*K

HR1 = -1159; %Given delta heat of reaction 1 in kj/mol
HR2 = -2162.5; %Given delta heat of reaction 2 in kj/mol
Cpx = 0.187; %Given heat capacity of xylene in kj/mol*k
Cpo2 = 0.029; %Given heat capacity of O2 in kj/mol*k
Cpp = 0.160; %Given heat capacity of anhydride in kj/mol*k
Cph2o = 0.075; %Given heat capacity of water in kj/mol*k
Cpco = 0.029; %Given heat capacity of CO in kj/mol*k
Cpi = 0.020; %Given heat capacity of helium/inerts in kj/mol*k

Rg = 0.00008206; %Gas constant in m^3*atm/mol*K

R = 0.008314; %Gas constant in kj/mol*k

ko1 = 7.146*10^7; %Given pre exponential factor for reaction constant 1

Ea1 = 87.6; %Given activation Energy for rate constant 1
ko2 = 1.758*10^8; %Given pre exponential factor for reaction constant 2
Ea2 = 100; %Given activation energy for rate constant 2

FTo = (Q*P)/(Rg*To); %Calculated total molar feed rate

FO2o = FTo*yO2o; %Calculated total moles of oxygen feed rate
FXo = FTo*yXo; %Calculated total moles of xylene feed rate
FIo = FTo-FXo-FO2o; %Calculated total moles of inerts feed rate

%Initializations
FPo = 0; %No initial moles of anhydride
FCOo = 0; %No initial moles of carbon monoxide
FH2Oo = 0; %No initial moles of water
Conversion = 0;
QRxn = 0;
FI = FIo;

x = [FXo FO2o FPo FCOo FH2Oo To];

xo = [FXo FO2o FPo FCOo FH2Oo To];

FT = x(1)+x(2)+x(3)+x(4)+x(5)+FI;

yX = (x(1)/FXo)*(To/x(6));
yO2 = (x(2)/FXo)*(To/x(6));

k1 = ko1*exp(-Ea1/(R*x(6)));
k2 = ko2*exp(-Ea2/(R*x(6)));

rate1 = k1*(yX*P)*(yO2*P)^0.5;
rate2 = k2*(yX*P)*(yO2*P);
tspan = [0 VT];

[t,x]=ode23s(@(t,x) odefcn(t,x,FXo,FO2o,FPo,FCOo,FH2Oo,To,FI),tspan,xo);

figure(1)
plot(t,x(:,6),'-');
legend ('Temperature');

function dxdt = odefcn(t,x,FXo,FO2o,FPo,FCOo,FH2Oo,To,FI);

% FX = x(1);
% FO2 = x(2);
% FP = x(3);
% FCO = x(4);
% FH20 = x(5);
% T = x(5);

% Constants
P = 1; %Given ambient pressure in atm
yXo = 0.1; %Given mole fraction of o-xylene
VT = ((0.025/2)^2)*3.14*1; %Calculated volume of the reactor in m^3
A = ((0.025/2)^2)*3.14; %Calculated area of the reactor
V = 0.5; %Given feed velocity in m/s
Q = V*A; %Calculated volumetric flow rate in m^3/s
SA = 3.14*0.025; %Calculated surface area of the reactor

UA = 0.02*SA; %Calculated reactor jacket transfer coefficient in kj/s*K

HR1 = -1159; %Given delta heat of reaction 1 in kj/mol

HR2 = -2162.5; %Given delta heat of Reaction 2 in kj/mol
Cpx = 0.187; %Given delta heat capacity of xylene in kj/mol*k
Cpo2 = 0.029; %Given delta heat capacity of O2 in kj/mol*k
Cpp = 0.160; %Given delta heat capacity of anhydride in kj/mol*k
Cph2o = 0.075; %Given heat capacity of water in kj/mol*k
Cpco = 0.029; %Given heat capacity of CO in kj/mol*k
Cpi = 0.020; %Given heat capacity of the inerts in kj/mol*k

Rg = 0.00008206; %Gas constant in m^3*atm/mol*K

R = 0.008314; %Gas constant in kj/mol*k

% Rate 1 constants
ko1 = 7.146*10^7; %Given pre exponential factor for reaction constant 1
Ea1 = 87.6; %Given energy of activation for rate constant 1
%Rate 2 Constants
ko2 = 1.758*10^8; %Given pre exponential factor for reaction constant 2
Ea2 = 100; %Given energy of activation for rate constant 2

Tj=290;

FTo = Q*P/(Rg*To);
FT = x(1) + x(2) + x(3) +x(4) + x(5)+ FI;
yX = (x(1)/FXo)*(To/x(6));
yO2 = (x(2)/FXo)*(To/x(6));
k1 = (ko1)*exp(-Ea1/(0.008314*x(6)));
k2 = (ko2)*exp(-Ea2/(0.008314*x(6)));
rate1 = k1*(yX*P)*(yO2*P)^0.5;
rate2 = k2*(yX*P)*(yO2*P);
FTCPT = x(1)*Cpx + x(2)*Cpo2 + x(3)*Cpp + x(4)*Cph2o + x(5)*Cpco + FI*Cpi;
%dxdt=[];

dxdt = zeros(6,1);

dxdt(1) = -rate1-rate2;

dxdt(2) = -3*rate1-6.5*rate2;

dxdt(3) = rate1;

dxdt(4) = 3*rate1+5*rate2;

dxdt(5) = 8*rate2;

dxdt(6) = (-(HR1*rate1)-(HR2*rate2)+UA*(Tj-(x(6))))/FTCPT;

FI = FT - x(1) - x(2) - x(3)- x(4) - x(5);

end