MATLAB Tutorial on ordinary differential equation solver (Example 12-1)

Solve the following differential equation for co-current heat exchange case and plot X, Xe, T, Ta, and
-rA down the length of the reactor (Refer LEP 12-1, Elements of chemical reaction engineering, 5th
edition)
Differential equations
d(Ta)/d(V) = Ua*(T-Ta)/m/Cpc
d(X)/d(V) = -ra/Fa0
d(T)/d(V) = ((ra*dH)-Ua*(T-Ta))/Cpo/Fa0

Explicit equations
Cpc = 28
m = 500
Ua = 5000
Ca0 = 1.86
Fa0 = 14.67
dH = -34500
k = 31.1*exp((7906)*(T-360)/(T*360))
Kc = 3.03*exp((dH/8.314)*((T-333)/(T*333)))
Xe = Kc/(1+Kc)
ra = -k*Ca0*(1-(1+1/Kc)*X)
Cpo = 159

Initial and final values

Ta(0) =315
T(0)= 305
X(0)=0
V(0)=0
V(f)= 5

Repeat the similar exercise for other cases:

 Counter-current heat exchange: Plot X, Xe, T, Ta, and –rA down the length of the reactor
 Constant ambient temperature, Ta: Plot X, Xe, T, and –rA down the length of the reactor
 Adiabatic operation: Plot X, Xe, T, Ta, and –rA, down the length of the reactor
Step 1: First, launch MATLAB which you can access on CAEN computers (University of Michigan
computer) or download from http://www.mathworks.com . You will see that multiple window opens
which looks like this

The central window is called Command window. In the command window you can enter statements,
run your files, generate output etc.

Step 2: Change the current folder location

The only folder which MATLAB can access is shown by red circle. In this case the folder name is
“MATLAB”. You must change the access location so that it refers to your particular folder which you
are using for this project. Let’s create a folder LEP-12-1 on desktop. Now change the MATLAB folder
location to this location as shown below
To solve ODE in MATLAB, you need to create two kind of program files:
1. Script file where you enter data such as integration span, initial guess, produce graphical
outputs,etc
2. Function file where you enter all your explicit and differential equations
We will first create function file

Creating function file

Step 3: On the toolbar, Click on the New menu and select Function

You will see a new window opens that looks like this. MATLAB automatically creates syntax for
writing function file. To use solver in MATLAB, you need to write codes in the space provided.
The first line of function starts with the keyword function followed by the output arguments. The right
side contains function name (Untitled) and its input arguments. In this tutorial, we have chosen the
function name as ODEfun which takes two input arguments i.e. V and Y. The first input argument “V”
refers to integration span i.e. initial and final value of volume of reactor (in this case, Vinit=0, Vfinal=5).
Second input argument “Y” refers to initial values of the dependent variable i.e Ta, T, and X (in this
case, Ta(0)=315, T(0)=305, and X(0)=0 ). The values of V and Y will be defined in the script file and
then passed to the function file.

Step 4: SAVE your file.

Let’s name the function file as ODEfun. MATLAB file is saved with extension “.m”. In this case,
your function file is saved with the name “ODEfun.m”
Step 5: Define function output arguments by f. The syntax for creating function file in our case becomes
Function f=ODEfun(V, Y)
Where V, Y are local to function.

Note that f, V, and Y are just variables. You can use whatever terms you like. Just remember that if you
have defined a variable, then you have to always refer to it by the same name.
Now, edit the inbuilt format of function file for your case as shown below
Step 6: As the differential equation contains 3 dependent variables (Ta, T, & X), so Y vector contains
initial values of these 3 variables, where, Ta is the first element, T is the second element and X is the
third element of Y vector
So,
Ta=Y(1), T= Y(2) and X=Y(3)
Assign the initial values of these variable as shown below. Put a semi-colon after each line to prevent
the value from being displayed on the command window each time you run the file

Step 7: Before entering all the explicit equations, we will first write comments (which are not executed).
To write comments, use percent symbol (%) followed by the comment. By default MATLAB uses green
colour for writing comments. Let’s put the comment “% Explicit equations”
Step 8: Now, enter all the explicit equations with semi colon at end

Step 9: Next, you need to enter your differential equations. For this example, you have three differential
equation in Ta, T and X.
In MATLAB, LHS of differential equations cannot be entered in derivative form (dy/dx), so you need
to define variable representing left side of differential equation
In this case we will use the following definition for differential equation
dTa/dV=dTadV,
dT/dV=dTdV, and
dX/dV=dXdV
Enter the comment for differential equation and then enter your differential equations. After all the
equations are entered, you need to define the output f. In the function file, f contains the differential
equation. So, define f as shown below. ODEfun must return column vectors, so, you need to put semi-
colon between differential equations to get column vector for different dependent variable.

𝑉1
The function file returns the value in the form [v y] where, v is a column vector [𝑉2 ] of independent
𝑉𝑛
𝑇𝑎1 𝑇1 𝑋1
variable (i.e. volume for this case) and y is a matrix [𝑇𝑎2 𝑇2 𝑋2 ] of dependent variable (i.e. Ta,
𝑇𝑎𝑛 𝑇2𝑛 𝑋𝑛
T, & X for this case). Note that no of rows are same in vector v and matrix y. The return value of the
function will be used in the script file which would be discussed in next section
Creating a script file

Step 10: Go back to New menu and select Script

A black window will appear like this

Step 11: First we will create the codes for Temperature profile. So save your script file with the name
“Temp_profile”. You can also save it with other name as per your wish. We will save this file in the
folder LEP-12-1 as shown

Step 12: In the blank space, Enter clc in the first line. It will clear all the input and output from the
Command Window display, giving you a “clean screen”
Next you need to enter the integration time span. In this case we want to integrate the volume of reactor
from V=0 to V=5. Let’s define the integration time span variable as Vspan. To enter this in a row vector
format, type “Vspan = [0 5]” with space between 0 & 5 else enter Vspan= [0 ; 5] to create a column
vector. You can either create row or column vector, the output will remain same for this case. We will
create a row vector.
Next you need to enter the initial values of the dependent variable, Ta, T, X i.e. Ta (0) =315, T (0) =305,
and X (0) =0
Enter the initial value of the dependent variable in the vector form
y0= [315 305 0]
Again putting semi-colon at the end of each statement prevents the value from being displayed on the
command window. We will also put comment against each line as shown below
Step 13: Next, you need to choose your ODE solver. There are different kind of solver available in
MATLAB which you can use as per your problem requirement. The following is the list of all the solver
with details:
Solver Problem Order of Method When to Use
Type Accuracy

ode45 Nonstiff Medium Explicit Runge-Kutta Most of the time. This should
be the first solver you try.

ode23 Nonstiff Low Explicit Runge-Kutta For problems with crude error
,pair of Bogacki and tolerances or for solving
Shampine moderately stiff problems.
ode113 Nonstiff Low to high Adams-Bashforth- For problems with stringent
Moulton PECE error tolerances or for solving
computationally intensive
problems
ode15s Stiff Low to Numerical If ode45 is slow because the
medium differentiation formulas problem is stiff.
(NDFs)

ode23s Stiff Low Modified Rosenbrock If using crude error tolerances

to solve stiff systems and the
mass matrix is constant.
ode23t Moderately Low Trapezoidal rule using a For moderately stiff problems if
Stiff "free" interpolant. you need a solution without
numerical damping

ode23tb Stiff Low Implementation of TR- If using crude error tolerances

BDF2, an implicit to solve stiff systems.
Runge-Kutta formula
with a first stage that is
a trapezoidal rule step
and a second stage that
is a backward
differentiation formula
of order two

The first choice for solving differential equation should be Ode45 as it performs well with most ODE
problems. Hence, we will use ode45 solver. To use ODE solver, MATLAB uses following Syntax

[v y] = solver (@ODEfun, Vspan, y0)

Where ODEfun is the function file which you have created. The function file name must be same as that
is invoked/called from the script file. Vspan is a vector specifying the interval of integration, and y0 is
a vector of initial conditions
Step 14: Write down the solver equation in the required format as shown below. In the script file, we
call/invoke function file and pass input arguments to function file. In this case input arguments are
Vspan and y0.

When you run the script file, it will call function file and evaluate the differential equation for different
values of independent variable and the output will be stored in [v y]. As described earlier, v is a column
vector of volume and y is a column vector of [T, Ta, X]. We will not run the script file at this moment.

In this tutorial, you will learn to plot temperature profile, conversion profile and rate profile along the
volume of the reactor.

a) Temperature profile
Step 15: The ‘y’ output of the function file contains value of Ta, T, and X where the value of Ta, T and
X are in first, second column and third column respectively, so the values of these variables can be
obtained as
Ta = y(:,1) ; T = y(:,2) ; X = y(:,3) where, Ta, T and X are column vector
To plot Ta and T along the volume of the reactor, we will use MATLAB plot function.
The syntax for using plot function is
plot(X1,Y1,...,Xn,Yn)
Where X1, Y1 is the first set of data point. Similarly Xn, Yn is the nth set of data point. You can put
multiple graph on the same plot by using comma between two data sets (X1, Y1) and (X2, Y2)

So to plot Ta vs v, the syntax is plot (v, y(: ,1))This will take the values of v (column vector) and 1st
column vector of y. To plot T vs v on the same graph, the syntax becomes
Plot (v, y(:1),v, y(:,2))
This will plot Ta and T on Y axis and v on the X axis. You may or may not put semi-colon at the end
of Plot statement as this gives only graph and does not return any value on command window
We can also put legend, axis label, title, and range to your plot. The syntax are:
1) For legend : legend(‘comments’, ‘comments’, ‘comments’)

You can put your legend name under inverted comma. To put legend to different graphs, use comma
between different legend names. By default, the order of the legend is same as the order of the graph
defined in plot function

2) y axis label :ylabel(‘comments’)

3) x axis label : xlabel(‘comments’)
4) title: title(‘comments’)
5) range: axis([a b c d]), where a, b refers to the range of X axis and c, d refers to the range of Y
axis

The word in green can be replaced with the word you want to be displayed in your graph. In this case,
there are two graphs: 1st is for Ta and 2nd for T. On X axis you want volume V (m3) and temperature T
(K) on Y axis. The graph is made for co-current case, so accordingly define all the graphical features to
your plot.
Enter the above codes as shown below

Now you have created both the script file and function file. You need to run only script file as the
function file will be automatically called from the script file. Don’t run function file as it will give error.
This is because function file takes input arguments which are defined in the script file. Make sure that
the function file is present in the same location as that of script file, else MATLAB won’t be able to
find the function file when you invoke the function file from script file.
In this case, we have put both the files under the folder “LEP-12-1”
On the left side window, you will find that under current folder (shown by red rectangular box), both
the files are present. If it is not so, then change the current folder location (shown by blue box) to the
folder containing your files.

Step 16: In the Temp_profile file, press the run button shown by black circle in the above
screenshot. Alternatively, you can also run your script file by using the command window. In the
command window type “Temp_profile and” press enter as shown below
You will see that following graph is generated which gives Ta and T profile down the length of the
reactor.

You can also check that axis title, legend, chart title and axis range are as per defined by you in the
code.
Next, you need to create conversion and rate profile along the length of the reactor

b) Conversion profile
Step 17: Create a new Script file and save it as “Conversion_profile” in the folder LEP-12-1
In this, you need to plot both actual conversion (X) and equilibrium conversion (Xe) along the length
of the reactor.
Step 18: The function ODEfun gives conversion, X= y(:,3) as its output at different values of reactor
volume. To get the value of Xe at different reactor volume you need to write few more codes.

The function file for this case will remain same as all the explicit equation and differential equations
are going to be same. All you need to do is modify your script file to include the expression for Xe.

The function file will return the value of T at different values of v from which you can calculate value
of Kc and Xe at different value of T. To get the total no of elements present in T vector, use MATLAB
inbuilt “size” function which returns the size (no of rows and columns) of an array or matrix.
The values of temperature are stored in 1st column of matrix y, so you need to find the size of y
The syntax for using size function is
Z=size (y); this will return the size of matrix y. Suppose size of y is n x m then Z= [n m]
Write the codes as shown below

Step 19: We are only concerned with the row no of y i.e. z (1, 1)
Now Xe=Kc/(1+Kc)
And Kc = 3.03*exp((-34500/8.314)*((T-333)/(T*333)))

To evaluate the value of Xe at z (1,1) number of points, we need to create a “for” loop. We will first
evaluate the value of Kc at different temperature and then calculate the value of Xe at different Kc. In
the equation of Kc and Xe, T can be replaced by y(i, 2) as temp is the second dependent variable of y
matrix
Now we will evaluate the value of Xe at i=1: z(1,1)
This will create a column vector of Xe with row no same as that of y matrix

Step 20: Next, you just need to add plot function as was done for case of temperature profile. The output
y has X as the third element i.e. X=y(:,3). The vector Xe has been generated just now. So, write down
plot function along with the graphical features. It is not necessary to specify axis range always as
MATLAB can select the range automatically.

Step 21: Now run the conversion file either by clicking run button or typing “Conversion_profile” and
pressing enter in command window. The following graph will be generated
 c) Rate profile
Step 22: Create a new Script file and save it as “Rate_profile” in the folder LEP-12-1
Step 23: For plotting rate profile, we need to determine the value of ra at different points. Again you
need to edit only your script file. Create a “for” loop and replace T by y(i,2) and X by y(i,3) in the
expression of k, Kc, and rate. So the equation for rate becomes:
k(i) = 31.1*exp((7906)*(y(i,2)-360)/(y(i,2)*360))
Kc(i) = 3.03*exp((-34500/8.314)*((y(i,2)-333)/(y(i,2)*333)))
ra(i) = -k(i)*Cao*(1-(1+1/Kc(i))*y(i,3))

Insert the codes in the file as shown below. This will create a column vector of k, Kc and ra
Step 24: Next, add plot function, label your axis, define the range, legend and title on the graph. If the
graph doesn’t fit it the axis range you have provided, then go back to file and re-set the axis range. You
need to plot rate function which is negative of ra (rate= - ra). So, in the plot function ‘–ra’ is used to
plot rate.

Step 25: Now run the file. You will get an output that looks like this
Counter- current heat exchange
Step 26: For counter-current flow, we only need to make two changes in the program. First, we modify
the expression for Ta for counter-current flow. Multiply the right hand side of differential equation for
Ta with -1. The following equation is obtained

d(Ta)/d(V) = -Ua*(T-Ta)/m/Cpc
To modify equation for Ta, open the function file ODEfun and put a minus sign on the right hand side
of Ta equation as shown below:

Step 27: Save your file.

Step 28: Next, we guess Ta at V = 0 and see if it matches Tao=315 at V = 5 m3. If it doesn’t, we guess
again. In this example, we will make first guess Ta (V = 0) = 330 K and see if Ta = Ta0 = 315 K at V =
5 m3.

Change the initial value of y0 in all the script file as described below
 a) Temperature profile
To make the changes, open your script file “Temp_profile” and change the 1st guess value in y0 to 330
instead of 315 as shown below. The value of Ta at the end of reactor will be the last element of 1st
column vector of y. So find the size of y and evaluate the value of y(n,1), where n is the last point
So,
z=size(y);
The value of Ta at the end of reactor will be given by
y(z(1,1),1), where z(1,1) gives the row number of last element

Don’t put semi-colon at the end of above line as you want the value of Ta to be displayed on command
window. Also change the title of the graph from co-current to counter-current.

Step 29: Now save your file and run the program. In the command window, you can see that outlet
temperature of Ta is 303.3 K but you want Ta=315 K
Step 30: Make another guess and check the Value of Ta. The final guess we obtain is Ta (V)=340.3 K
where Ta (0)=315 K

The following graph is obtained

 b) Conversion profile
Step 31: Change the initial value of Ta ( i.e. Ta=340.3) and graph title in “Conversion_profile.m” file
as shown

When you run the program, you will get an output that looks like this
 c) Rate profile
Step 32: Change the initial value of Ta and graph title in rate profile as shown

You will get an output like this

Constant Ta case
Step 33: For Constant Ta, we only need to make one change i.e. modify the expression for Ta. Multiply
the right hand side of differential equation for Ta with 0. The following equation is obtained

d(Ta)/d(V) = 0 *Ua*(T-Ta)/m/Cpc
In the function file, modify the equation of Ta only. All other equations will remain as it is.

In the script file all the parameters and equation will remain same as for co-current case except the title
of the graph
Change the title of the different graphs in all the script file and run the program to generate output.
 a) Temperature profile
Step 34: The script file for Temp_profile should look like this

When you run the program, you should see an output like this
 b) Conversion profile
Step 35: The script file for Conversion_profile should look like this

When you run this file, you should get an output like this
 c) Rate profile
Step 36: The script file should look like this

When you run the above file, the output generated would be
Adiabatic operation
Step 37: For the adiabatic operation, heat exchange is zero i.e. Ua=0
In the function file, modify the expression for Ua (under explicit equation section). Make Ua=0 instead
of 5000

Your modified function file should look like this

All the other expression and equation will remain same as per co-current case.
In the script file, all expression and equation will remain same as per co-current case except the graph
title.
 a) Temperature profile

Step 38: The script file for Temp_profile should look like this

Run the above program to generate the output shown below

 b) Conversion profile

Step 39: The script file for Conversion_profile is as shown in screenshot

The output generated after running the file is

 c) Rate profile
Step 40: The modified Rate_profile for adiabatic operation is

When you run the above file, the output generated is

This is all basically all you need to get started with solving differential equations in MATLAB. If you
face any problem then restart MATLAB or try to solve error. To get the value of particular parameter,
remove the semi-colon from the file and you will find that value is displayed on the command window