Computer Programming

Second Class
Part (3)

MATLAB For
Chemical Engineer
 3-D graphics
Matlab provides extensive facilities for visualization of three-dimensional data. The
most common are plots of curves in a three-dimensional space, mesh plots and surface
plots. The command plot3(x,y,z,’style option’) produces a curve in the three-dimensional
space. The title, xlabel, ylabel, etc., may be used for three-dimensional plots. The mesh
and surf commands have several optional arguments and are used for plotting meshes and
surfaces.
Following is a list of some specialized 3-D graphs.
plot3 Plot lines and points in 3-D space
mesh 3-D mesh surface
surf 3-D colored surface
ezmesh Easy to use 3-D mesh plotter
ezplot3 Easy to use 3-D parametric curve plotter
ezsurf Easy to use 3-D colored surface plotter
cylinder Generate cylinder
sphere Generate sphere

plot3: Plot lines and points in 3-D space

Three-dimensional plots completely analogous to plot in two dimensions, the
command plot3 produces curves in three-dimensional space. If x, y, and z are three
vectors of the same size, then the command plot3(x,y,z) will produce a perspective plot
of the piecewise linear curve in 3-space passing through the points whose coordinates are
the respective elements of x, y, and z. These vectors are usually defined parametrically.
For example, the following equations specify a curve in 3 dimensions:
x = e-0.05t sin(t)
y = e-0.05t cos(t)
z=t
If t ranges from 0 to 10 to plot type:
t = [0:pi/50:10*pi];
plot3(exp(-0.05*t).*sin(t), exp(-0.05*t).*cos(t), t)
xlabel('x')
ylabel('y') 40
zlabel('z')
grid on
20
z

0
1
1
0 0
y -1 -1 x

96
 5
x 10
Example:
t=.01:.01:20*pi; 2
x=cos(t);
y=sin(t);
1
z=t.^3;
plot3(x,y,z)
0
1
1
0 0
Example: -1 -1
t=-5:.005:5;
x=(1+t.^2).*sin(20*t); 5
y=(1+t.^2).*cos(20*t);
z=t; z(t)
plot3(x,y,z) 0
grid on
xlabel('x(t)') -5
ylabel('y(t)') 50
zlabel('z(t)') 50
0 0
y(t) -50 -50 x(t)
Creating 3-D Graphs
MATLAB defines a surface by the z-coordinates of points above a rectangular grid in
the x-y plane. The plot is formed by joining adjacent points with straight lines. Surface
plots are useful for visualizing matrices that are too large to display in numerical form and
for graphing functions of two variables.
mesh: A mesh surface is defined by the z coordinates of points above a rectangular
grid in the x-y plane. The plot is formed by joining adjacent points with straight lines.
Example: Generate the matrix table of the function f=x.^2+y.^2; where 0 <= x <= 5,
0 <= y <= 5
xv=[-5:.1:5];
yv=[-5:.1:5];
nx=length(xv); 40
ny=length(yv);
for i=1:nx 20
for j=1:ny
zmat(i,j)=(xv(j).^2+yv(i).^2); 0
5
end 5
end 0 0
To display the function, we can use mesh function. -5 -5
mesh(xv,yv,zmat);

97
 meshgrid
To generate the matrix table, we needed to perform a double nested loop which is
time consuming. MATLAB has it's own method of generating matrix tables using the
meshgrid function.
To see what meshgrid does
x=[6:1:10];
y=[1:1:5];
[X,Y]=meshgrid(x,y);
X=
6 7 8 9 10
6 7 8 9 10
6 7 8 9 10
6 7 8 9 10
6 7 8 9 10
Y=
1 1 1 1 1
2 2 2 2 2
3 3 3 3 3
4 4 4 4 4
5 5 5 5 5
X is a matrix in which the x domain [6 7 8 9 10] is copied in every row and Y is a
matrix in which the y domain [1 2 3 4 5] is copied in every column.

Now since Z(i,j)=Z(x(j),y(i)) by definition and since X(i,j)=x(j) for any i and
Y(i,j)=y(i) for any j, Z(i,j)=Z(X(i,j),Y(i,j)) which is the definition of a matrix array
operation.
For example, meshgrid can be used to generate X- and Y-grid matrices for use
when computing the displayed Z matrix.
x=[0:.1:5];
y=[0:.1:5];
[X,Y]=meshgrid(x,y);
Z=(X.^2)+(Y.^2); 40
mesh(x,y,Z)
20

0
5 5

0 0

98
 Example:
x=linspace(-2, 2, 25); 0.5
y=linspace(-2, 2, 25);
[xx,yy]=meshgrid(x, y);
zz=xx.*exp(-xx.^2-yy.^2); 0
mesh(xx, yy, zz);

-0.5
2
2
0 0
-2 -2

Example: Graphing the sinc function.

[X,Y] = meshgrid(-8:.5:8); 1
R = sqrt(X.^2 + Y.^2) + eps;
Z = sin(R)./R; 0.5
mesh(X,Y,Z)
0

-0.5
10
10
0 0
-10 -10
surf: produces a solid filled surface plot.
A surface plot is similar to a mesh plot except the rectangular faces of the surface are
colored.
Example:
x=linspace(-2, 2, 25);
y=linspace(-2, 2, 25); 0.5
[xx,yy]=meshgrid(x, y);
zz=xx.*exp(-xx.^2-yy.^2);
surf(xx, yy, zz); 0

-0.5
2
2
0 0
-2 -2

99
 Example:
[X,Y] = meshgrid(-8:.5:8); 1
R = sqrt(X.^2 + Y.^2) + eps;
Z = sin(R)./R; 0.5
surf(X,Y,Z)
0

-0.5
10
10
0 0
-10 -10

Example: z  y 2  x 2 ,4  x  4,4  y  4

[xx yy]=meshgrid(-4:0.5:4,-4:0.5:4);
20
z=yy.^2-xx.^2;
surf(xx,yy,z)
0

-20
4
2 4
0 2
-2 0
-2
-4 -4

cylinder Generate cylinder.

[X,Y,Z] = cylinder (R,N) forms the unit cylinder based on the generator curve in
the vector R. Vector R contains the radius at equally spaced points along the unit height of
the cylinder. The cylinder has N points around the circumference.

Example:
x=0:pi/20:pi*3; 1
r=5+cos(x);
[a,b,c]=cylinder(r,30);
mesh(a,b,c) 0.5

0
10
10
0 0
-10 -10

100
 Example:
t=0:pi/12:3*pi; 1
r=abs(exp(-0.25*t).*sin(t));
[X,Y,Z]=cylinder(r,30);
mesh(X,Y,Z) 0.5

0
1
1
0 0
-1 -1

Example:
t=0:pi/12:3*pi;
r=abs(exp(-0.25*t).*sin(t)); 1
[X,Y,Z]=cylinder(r,30);
surf(X,Y,Z)
0.5

0
1
1
0 0
-1 -1

sphere Generate sphere.

[X,Y,Z] = sphere(N) generates three (N+1) by (N+1) matrices so that surf(X,Y,Z)
produces a unit sphere.

Example:
[a,b,c]=sphere(40); 1
surf(a,b,c);
0

-1
1
1
0 0
-1 -1

ezplot3 Easy to use 3-d parametric curve plotter.

101
 ezplot3 (FunX,FunY,FunZ) plots the spatial curve FunX(T), FunY(T), and
FunZ(T) over the default domain 0 < T < 2*Pi.
ezplot3 (FunX,FunY,FunZ,[Tmin,Tmax]) plots the curve FunX(T), FunY(T),
and FunZ(T) over Tmin < T < Tmax.

Example:
ezplot3('cos(2*pi*t)', 'sin(2*pi*t)', 't', [0, 6])
x = cos(2  t), y = sin(2  t), z = t

z
2

0
1
1
0 0
y -1 -1 x

ezsurf Easy to use 3-D colored surface plotter.

ezsurf(Fun) plots a graph of the function Fun(X,Y) using surf. Fun is plotted over
the default domain -2*pi < X < 2* pi, -2* pi < Y < 2* pi.
ezsurf(Fun,Domain) plots Fun over the specified Domain instead of the default
domain. Domain can be the vector [Xmin,Xmax,Ymin,Ymax] or the vector [A,B] (to plot
over A < X < B, A < Y < B).
Example: f ( x, y)  xe x  y
2 2

x exp(-x2-y2)
ezsurf('x*exp(-x^2-y^2)')

0.5

-0.5
2
0 2
0
-2 -2
y x

102
 Exercise 1:
1
The volume of a right circular cone of radius and height is given by V  r 2 h
3
Plot the volume of the cone as and vary on the radius and height.
Solution:
Volume of Right Circular Cone
[R,H]=meshgrid(0: 4, 0: 6);
V=(pi .* R .^ 2 .* H) ./ 3;
mesh(R, H, V)
xlabel('radius r (m)'); 100

volume (m3)
ylabel('altitude h (m)');
zlabel('volume (m3)'); 50
title('Volume of Right
Circular Cone'); 0
5 4
2
altitude h (m) 0 0
radius r (m)

The three−dimensional plot of Figure above shows how the volume of the cone
increases as the radius and height are increased.

Exercise 2:
We would like to plot a surface for the rate of reaction of methane oxidation. The
reaction rate is represented power law R = k r c0.6 2.4
CH4 cO2 , where k is the reaction rate constant

k r  2.610-3
The concentration of O2 in the range between 1 to 10 mols/m3, where the Methane
concentration in the range 40 to 90 mols/m. Taken 10 point of each component plot a
surface for the reaction rate.
Solution
kr=2.6e-3; 10
X1=linspace(40,90,10);
Reaction rate

X2=linspace(1,10,10);
5
[Xch4,Xo2]=meshgrid(X1,X2);
R=kr*(Xch4.^0.6).*(Xo2.^2.4);
Surf(Xch4,Xo2,R); 0
xlabel('O2 conc. mols/m3') 10

ylabel('CH4 conc. mols/m3') 5 80

60
zlabel('Reaction rate') CH4 conc. mols/m3 0 40 O2 conc. mols/m3

103
 Practice Problems
1) Create surface plots for the functions
z = (x – 2)2 + 2xy + y2
z = x2 – 2xy + 4y2
z = -x2 + 2xy + 3y2
z = (x –y2) ( x – 3y2)

2) For gases, the pressure is given by the van der Wall’s equation of state,
8 t 3
p  2
3v1 v
3

Plot this equation in three dimensional graph over the range 0.8  t  1.2 and v = 0.5,
0.6, 0.7, 0.8, 0.9, 1.0.

104
 Input and Output Options
Matlab offers a number of methods of entering or display data, both on the screen or
for submission. Effective presentation of your results is an important step in any problem
or project. This tutorial will cover input and output options other than the default settings
in Matlab.
You can use MATLAB command named input for input numbers and texts at any
time. This command will display a text string, specified by you, and then wait for input.
Be sure to tell the user how to enter the data, especially if it is to be entered as an array.

>> time = input('Make an initial guess for the time in seconds time = ')
Make an initial guess for the time in seconds time = 32
time =
32

Multiple values may be entered if they are put in square brackets.

>> conc = input('Enter as a row array in brackets [ ] ')
Enter as a row array in brackets [ ]
Make a guess for the concentrations of A and B.
Enter the values as a row array in square brackets. [ 0.5 0.3 ]
>>conc =
0.5000 0.3000

Text Output with disp

Output to the command window is achieved with the disp function.
Syntax: disp(outMatrix)
where outMatrix is either a string matrix or a numeric matrix.

Examples: Numeric output

>> disp(5)
5
>> x = 1:3; disp(x)
123
>> y = 3-x; disp([x; y])
123
210
>> disp([x y])
123210

Example: String output

>> disp('Hello, world!')
Hello, world!

105
 M-files
In MATLAB you write programs in M-files. M-files are ordinary ASCII text files
written in MATLAB language. They are called M-files because they must have a ‘.m’
extension at the end of their name. M-files can be created using any editor or word-
processing application. However, MATLAB has a built-in M-file editor which can be
accessed through the Main Menu by
Files > New> M-file

There are two types of M-files – Script files and function files. We now discuss their
purpose and syntax.

Script Files
A script file is an M-file with a set of valid MATLAB commands in it. A script file is
executed by typing the name of the file on the command line. This is equivalent to typing
all the commands in the script file one-by-one. Script files work on global variables, that
is, variables currently present in the workspace. Results obtained from executing a script
file are left in the workspace.

Example
We will write a script file to solve the following system of equations.
5 2r r   x1  2
3 6    
 2r  1   x2   3
2 r  1 3r   x3  5
or Ax = B.
Clearly, A depends on the parameter r, and we want to find the solution of the
equations for various values of the parameter r. We will write a script file to do this and
call it solvex.m which we will save in our workspace.

A = [5 2*r r; 3 6 2*r-1; 2 r-1 3*r]; % create the matrix A

b = [2; 3; 5]; % create the vector b
x = A\b % solve for x

If we execute the script by typing solvex we get an error,

??? Undefined function or variable 'r'.

Error in ==> solvex at 2
A = [5 2*r r; 3 6 2*r-1; 2 r-1 3*r]; % create the matrix A

This error arises because we have not defined the variable r. So first we must put r
into the workspace and then execute the above script file again.

106
 >> r = 1;
>> solvex;
The results will be
x=
-0.0312
0.2344
1.6875

Note that the value of r is specified outside the script file. All variables in the
workspace are available for use within script files, and all variables in the script file are
left in the work space. Check this. So if you want to do a big set of operations but in the
end you only want a few outputs, then a script file is not the correct choice. In this case
you should use a function file.

Caution using a Script file:

1) Never name a script file the same name as the name of a variable it computes.
2) The name of a script file must begin with a letter; the rest of the name may include
digits and the underscore character as well as letters. Names can be up to 19
characters long.
3) Avoid names that clash with built-in functions. It is a good idea to check if a file with
the proposed name already exists. You can do this with the command
exist(‘filename’) this returns a zero id nothing with the name filename exists. Type
help exist for more detailed information.

Function files
An M-file that contains the word function at the beginning of the first line is a
function file. A function differs from a script in that arguments may be passed, and
variables defined and manipulated inside the file are local to the function and don’t operate
globally on the workspace.
By means of function files we can add new functions to Matlab. A function file
contains a sequence of commands, like a script file, but by means of input and output
variables it is possible to communicate with other files.
Globally a function file has the following form:
function output_variable = function_name(input_variable)
commands

The word function in the first line indicates it is not a script file.
Remark: At function_name you need to fill in the file name without the extension .m .
Both the input variable as well as the output variable may be vectors.

107
 For example:
function y = ratio(v);
% This function computes the ratio of the elements of vector v.
y = v/sum(v);

Variables used in a function file are local (i.e. only accessible inside the function),
and therefore they are not stored in the Matlab memory.

function y = comp(x);
a = 2; % the variable a has the value 2, but only within this function
y = a * x;

Often it is necessary to use a variable in a function that gets its value outside the
function. You can show Matlab you want to use such a variable by adding it to the list of
parameters of that function. In the following example we add the variable a to the list of
parameters of the function comp:

function y = comp(x,a);
y = a * x; % the variable a gets its value outside the function and is
% given to the function

This is not always possible. It may sometimes be necessary to define a variable

globally, by using global. If you do so the variable is defined in all program parts that use
the same declaration.

function y = comp (x);

global a;
y = a * x; % the variable a is also defined globally at another
% location where a gets its value

Remark: The declaration with global should only be used when there is no other
possibility.

Example
We will now write a function to solve the system of equations defined above. We
give the function a value of r as input and x will be output. We will call this function
solvexf.m

function [x]=solvexf(r);
A = [5 2*r r; 3 6 2*r-1; 2 r-1 3*r]; % create the matrix A
b = [2; 3; 5]; % create the vector b
x = A\b; % solve for x

108
 Now r and x are all local variables. Any other variable names can be used in their
place in the function call statement. Sample output would be as follows:

[y] = solvexf(1)
The result will be as below
y=
-0.0312
0.2344
1.6875
The only variables left in the workspace after execution will be the variables in the
workspace.
Let’s create a m-function which when passed an x value, returns the value of
f(x)  x 3  x 2  3x  3  0 . In the MatLab editor, open a new page and type the following:

function [y] = f1(x)

y = x.^3 + x.^2 - 3*x - 3;

Now save this as f1. Matlab will automatically add the .m extension

To call this m-function at the command prompt, for example to find the value of f(9),
and assign to a variable z, we type :-

>> z=f1(9)
z=
780

Note, that f1.m will also work for vector:-

>> z=f1(-1:.5:1)
z=
0 -1.3750 -3.0000 -4.1250 -4.0000

Of course, Matlab m-functions can have multiple arguments and multiple return
values, e.g.

Notes
a) function[u,v,w] = yourfun (x,y);% For 3 outputs u, v, w and 2 inputs x, y
b) function[W]= myfun(x,y,z);%For 1 output W and three inputs x, y, z
OR equivalently
function W = myfun(x,y,z)
c) [A,B,C] = yourfun(-5,4)

109
 This means that input values are x=-5, y=4, and output values for A, B, and C, are
calculated according to the function prescription
d) [M] = myfun(2,4,-3)
OR equivalently
M = myfun(2,4,-3)

Example
(a) Write a function that performs an ideal gas calculation, where the function is
called as follows:
IdealGas(P,V,T,R), and returns the value of n, the number of moles.

function n = IdealGas(P,V,T,R)
n = P*V/R/T;

(b) Apply the function in the command window to calculate the number of moles that
exist in a volume of 22.4 L, at a pressure of 1 atm, and at a temperature of 273 K.

>> IdealGas(1,22.4,273,0.082)
ans =
1.0006

(c) Write a script file IG_main.m that performs the ideal gas calculation to determine
number of moles. The script should ask the user for each of the other four quantities.

R = input('Enter the universal gas constant: ');

P = input('Enter the gas pressure: ');
T = input('Enter the gas temperature :');
V = input('Enter the gas volume: ');
n = IdealGas(P,V,T,R);
disp('Moles of ideal gas =')
disp(n)

Example: Ideal gas law

Pressure calculation using the ideal gas law
Input: V in [L], n in [moles], and T in [K]
Output: P in [atm]

function [P]=pressure(V,n,T)
R=0.082 ;% [L atm/K mol]
P=n*R*T/V;

110
 Example
The quadratic equation provides the roots to the polynomial ax 2+bx+c=0 according
- b  b 2  4ac
to: x 
2a
Write a function called qe(a,b,c), that solves the quadratic equation and returns
solutions. Use your function to solve for the roots of the equation x 2 + 6x – 91 = 0.

function [x1, x2] = qe(a,b,c)

x1 = (-b + sqrt(b.^2 -4.*a.*c))/(2.*a);
x2 = (-b - sqrt(b.^2 -4.*a.*c))/(2.*a);

>> [x1,x2]=qe(1,6,-91)
x1 = 7
x2 = -13

Example
Function for calculating enthalpy depending on entering temperature, reference
temperature and vector of specific heat equation constants.

function dH = deltaH_IG(Ti,Tf,Cp)
dH = Cp(1)*(Tf-Ti)+Cp(2)*(Tf^2-Ti^2)/2+Cp(3)*(Tf^3-Ti^3)/3+Cp(4)*(Tf^4-Ti^4)/4;

Cp must be a vector of four values

Example
Vapor Pressure for a given Temperature ln P = A - B/(T+C)
Input: Antoine Constants (A,B,C), T
Output: Vapor Pressure
A, B, C constants of Antoine equation.

function vp = sat_pr_antoine(A, B, C, T)
vp = exp(A - B./(T+C));

Example
Heat capacity of air in J/(mol K), where T is in K. The equation is valid only in the
range 273 K < T < 1800 K the file is called as Cp = CpAir(T)
function Cp = CpAir(T)
if T < 273
disp('Temperature too low')
elseif T > 1800
disp('Temperature too high')
else
Cp = 28.09 + 0.1965e-2*T + 0.4799e-5*T^2 - 1.965e-9*T^3;
end

111
 Example
MATLAB M-function developed for the pressure-explicit van der Waals equation.
This M-function calculates pressure according to the van der Waals equation of state
RT a
P  2
V b V
The code shown below must be saved in a file with the following name:
VdWEOS_P.m

function P = VdWEOS_P(V, T, VdWPars)

T =T + 273.15 ; % [K]
R= 8.314e-2 ; % [m^3-bar/K-kmol]
a =VdWPars(1) ;
b =VdWPars(2) ;
P=R*T/(V-b)-a/V^2 ;% [bar]

Note: functions can be saved as separate files and called from any program or
embedded into other functions and used from the main function only. In the latter case
specify the main program as a function.

Global Variables

If you want more than one function to share a single copy of a variable, simply
declare the variable as global in all the functions. Do the same thing at the command line if
you want the base workspace to access the variable. The global declaration must occur
before the variable is actually used in a function. Although it is not required, using capital
letters for the names of global variables helps distinguish them from other variables. For
example, create a new function in a file called falling.m:
function h = falling(t)
global GRAVITY
h = 1/2*GRAVITY*t.^2;

Then interactively enter the statements

global GRAVITY
GRAVITY = 32;
y = falling((0:.1:5)')
The two global statements make the value assigned to GRAVITY at the command
prompt available inside the function. You can then modify GRAVITY interactively and
obtain new solutions without editing any files.

112
 Saving Your Work

When using MATLAB, you will frequently wish to end your session and return to it
later. Using the save command, you can save all of the variables in the MATLAB
workspace to a file. The variables are stored efficiently in a binary format to a file with a
".mat" extension. The next time you start MATLAB, you can load the data using the load
command. See "help save" and "help load" for details.
If you want to save all your variables and their current values, type:

>> save filename

Before you exit MATLAB, and your work will be saved in a file named filename.mat
(default filename matlab.mat). If you only want to save some of the variables, you can
give the save command the names of the variables to save. If you type:

>> save filename x y

MATLAB will save just the variables x and y in the file filename.mat.
When you start up MATLAB at some future time, you can restore all your variables
from the file filename.mat by typing:

>> load filename

The command load, by itself, loads all the variables saved in matlab.mat.

A file with the extension .mat is assumed to be binary MATLAB format. To retrieve
the variables from filename.mat, the command is:

>>load filename

To retrieve the one variable from filename.mat, the command is:

>>load filename variable_name

Example

>> x=1:1:10
x=
1 2 3 4 5 6 7 8 9 10

>> y=2:2:20
y=
2 4 6 8 10 12 14 16 18 20

113
>> z=x.*y
z=
2 8 18 32 50 72 98 128 162 200
>> save data

All existed data in the workspace will saved in the data name

>> clear all

>> load data x
>> x
x=
1 2 3 4 5 6 7 8 9 10
>> y
??? Undefined function or variable 'y'.
>> z
??? Undefined function or variable 'z'

114
 Numerical Solution of Differential Equations

1) Explicit Euler's Method

The simplest Taylor-series method is of order 1 and gives rise to the Explicit Euler's
method. The integration formula for n = 1 takes the following form.
x(t  h)  x(t) hf (t,x(t))
This integration scheme formula has the advantage that it does not require any
differentiation as it uses the slope information f only at the beginning of the interval. The
above integration formula can also be rewritten in the recursive formula as follows:

xi  xi -1  hf (ti -1 , xi -1 )

2) Implicit Euler's Method

A variation of the explicit Euler's method is the implicit Euler's method that takes the
following form
x(t  h)  x(t) hf (t  h, x(t  h))

The right hand term includes the value of the function f at the next step (t+h) and x
(t+h). The unknown x (t+h) appears then in both sides of the equation. The evaluation of x
(t+h) requires the solution in general of a nonlinear algebraic equation which may be a
tedious task.
Exercise 1: Simple first order ODE
Consider the following initial value problem:
dx
 t2  t With the initial condition: x (0) = 0.5
dt

Solution:
t_in=0;t_fin=2;nsteps=10;
dt=(t_fin-t_in)/nsteps;
t(1)=t_in; x(1)= 0.5;
for n=1:nsteps
t(n+1)=t(n)+dt
x(n+1)=x(n)+dt*(t(n)^2+t(n))
end
plot(t,x),xlabel('Time (t)'),ylabel('x(t)')

115
 The result is in Figure (1)

4.5

3.5

x(t)
2.5

1.5

0.5
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
Time (t)

Figure 1: Euler method used to solve exercise1

This ODE can be analytically integrated to get the true solution:
t3 t2
x( t )    0.5
3 2
Applying the explicit Euler's scheme with a step size h = 0.2 we get:
x(0.2) x(0) 0.2f (0)

That is
x(0.2) 0.5  0  0.5

The true solution from is x(0.2) 0.52267

The relative error (er) expressed in percent is
True - approxim ation
er   100
True
0.5 - 0.52267
er   100  4.5%
0.5

The calculations results are plotted in Figure 2 showing the true and the approximate
value for h=0.2. Although the general trend of the true and the approximate values is the
same, the error is large. One way to reduce this error is by choosing a smaller step size.
Figure 2 shows the solution when the step size is halved i.e. h=0.1. Since the Euler's
method is first order, the global error is halved O (h /2) while the local error is quartered O
(h2/4). To get acceptable levels of errors the step size has to be further reduced to very low
values. This will however considerably increase the computational time since it will take a
larger number of iterations for each step. Nevertheless the Euler's method because of its
simplicity and easiness for implementation is still attractive for many engineering
problems.

116
 5.5

4.5

x(t) 3.5

2.5

1.5 Euler (h = 0.2)

Euler (h = 0.1)
1 True

0.5
0 0.5 1 1.5 2 2.5
Time (t)

Figure 2: Euler method used to solve exercise 1

Exercise 2:
Write a program using Euler’s method to solve the differential equation
dh
 0.5  h0.75 Given the initial condition ho = 2.5 m
dt

In order to solve a particular differential equation, we need to define the step size dt
from the initial and final t values t_in and t_fin, and the number of steps nsteps.
The solution is returned in an array h.
t_in=0; t_fin=5;
nsteps=10;
dt=(t_fin-t_in)/nsteps;
h0=2.5; t(1)=t_in;
h(1)=h0;
for n=1:nsteps
t(n+1)=t(n)+dt
h(n+1)=h(n)+dt*(0.5-h(n)^0.75)
end
plot(t,h,'k-'),xlabel('t'),ylabel('h')

The result is in Figure (3)

117
 2.5

1.5

h(t) 1

0.5

0
0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Time(t)

Figure 3: Euler method used to solve Exercise 2

3) Fourth order Runge-Kutta Method

Many problems in chemical engineering are naturally expressed as differential

equations. For example, in any rate driven process (heat transfer rate, mass transfer rate,
reaction rate) the rate may be expressed as a change per unit time, i.e., as a time derivative.
As fluid flows down a pipe through a furnace its temperature increases. Thus the
temperature of the fluid changes with axial position in the pipe. A proper mathematical
description would thus involve a differential of the temperature with axial position, i.e. a
dT/dz term. Whenever one (or more terms) in an equation is described by a differential the
resulting equation will be a differential equation. There are a number of algorithms that
may be used to solve ordinary differential equations with specified initial conditions. For
problems which are not stiff the 4th order Runge Kutta method is very popular.

a) Integration of single first-order ODE’s:

Consider the general form of a single first-order ODE:

dy
 f ( x, y )
dx

With the initial condition that y0 is known at x0. The problem of integrating a first-
order ODE is often called an “initial value problem.” In all equations below, h is the
integration step size,

h  xi 1  xi .

In the simplest algorithms, h is a constant. In more complex “adaptive step size”

algorithms, h can be varied in order to satisfy error criteria.

118
 The algorithm for 4th-order Runge-Kutta integration of single ODE is:

h  xi 1  xi
h
yi 1  yi  (k1  2k 2  2k 3  k 4 )
6
Where:
k1  f ( x i , y i )
h h
k 2  f ( xi  , y i  k1 )
2 2
h h
k 3  f ( xi  , y i  k 2 )
2 2
k 4  f ( xi  h, y i  k 3 h)

b) Integration two or more coupled first-order ODE’s

Consider the following system of first-order ODE’s describing the dependence of two
dependent variables y and z on one independent variable x:

dy
 f(x,y,z)
dx
dz
 g(x, y,z)
dx

These two differential equations are coupled and must be integrated simultaneously
because both equations involve both dependent variables.
Initial conditions are required giving the values of y and z at the initial value of x.
The algorithm for 4th-order Runge-Kutta integration of two coupled ODEs is:

y i 1  y i  (h/6)[(k11  2k12  2k13  k 14 ]

z i 1  z i  (h/6)[(k 21  2k 22  2k 23  k 24]
k 11  f( x i , y i , z i )
k 21  g( x i , y i , z i )
k 12  f( x i  0.5h , y i  0.5hk11 , z i  0.5hk21 )
k 22  g( x i  0.5h , y i  0.5hk11 , z i  0.5hk21 )
k 13  f( x i  0.5h , y i  0.5hk12 , z i  0.5hk22 )
k 23  g( x i  0.5h , y i  0.5hk12 , z i  0.5hk22 )
k 14  f( x i  h , y i  hk13 , z i  hk 23 )
k 24  g( x i  h , y i  hk13 , z i  hk 23 )

Examples include exothermic reaction in an unsteady-state continuous stirred tank

reactor and exothermic reaction in a plug flow reactor with heat exchange through the
reactor walls.

119
 From the one and two ODE examples, you can extend the method to integration of
three coupled ODE’s. Three coupled ODE’s would be encountered, for example, for
reaction of gases in a steady-state non-isothermal plug flow reactor with significant
pressure drop (dC/dx =, dT/dx =, and dP/dx=).

Exercise 3: Simple first order ODE

Consider the following initial value problem:

dx
 t2  t
dt
With the initial condition: x (0) = 0.5 write a code to solve this equation using Runge-
Kutta integration method.
t_in=0; t_fin=2; nsteps=10; dt=(t_fin-t_in)/nsteps;
t(1)=t_in; x(1)= 0.5;
f=inline('t^2+t') ;
for n=1:nsteps
t(n+1)=t(n)+dt ;
k1 = f(t(n));
k2 = f( t(n)+dt/2);
k3 = f( t(n) + dt/2);
k4 = f( t(n) + dt);
x(n+1)=x(n)+(1/6)*dt*(k1 +2*k2 + 2*k3 +k4);
end
x_analytical=t.^3/3+t.^2/2+0.5;
plot (t,x,'k*:',t,x_analytical,'k+-')
xlabel('Time (t)'),ylabel('x(t)')
legend('Runge Kutta integration','analytical integration')
The results of this program are plotted in Figure (4), the error between analytical and
Runge- Kutta integration method is too small.

Runge Kutta integration

5
analytical integration
4
x(t)

0 0.5 1 1.5 2
Time (t)

dx
Figure (4): analytical and Runge-Kutta integration for  t 2  t function
dt

120
 MATLAB Built-In Routines for solving ODES

MATLAB have several sub programs (Routines) to solve ODES;

 ode113:Variable order solution to non-stiff system
 ode15s:Variable order, multistep method for solution of stiff system
 ode23: Lower order adaptive step size routine for non-stiff systems
 ode23s:Lower order adaptive step size routine for stiff systems
 ode45: Higher order adaptive step size routine for non-stiff system

To solve the same example using MATLAB Routine, We just have to write a
function which returns the rate of change of the vector x.

function dx = example(t,x)
dx(1,1) = t^2+t;

The above file named example.m must be saved in default MATLAB folder then the
following code must run.

t_in=0;t_fin=2; nsteps=10;
dt=(t_fin-t_in)/nsteps;
Vspan = t_in:dt:t_fin;
x0=0.5;
[t,x] = ode45('example',Vspan,x0);
plot (t,x,'k*:')
xlabel('Time (t)'),ylabel('x(t)')
legend('Runge Kutta integration')

The numerical solution, computed using ODE45 is given below in Figure (5)

5 Runge Kutta integration

4
x(t)

0 0.5 1 1.5 2
Time (t)

Figure (5): Solution produced by ODE45.

121
 Exercise 4:

Let’s consider a simple example of a model of a plug flow reactor that is described by
a system of ordinary differential equations. A plug flow reactor is operated as shown in
Figure (6) below.

A 
k1
B 
k2
C

Figure (6) Isothermal plug flow reactor

The plug flow initially has only reactant A, the components A react to form
component B. The mole balance for each component is given by the following differential
equations

dCA
u  k1C A
dz
dC
u B  k1C A  k2CB
dz
dC
u C  k 2C B
dz

With the following initial values

CA (z=0) =1 kmol/m3 CB (z=0) =0 CC (z=0) =0 and k1=2 k2=3

If u=0.5 m/s and reactor length z=3 m. Solve the differential equations and plot the
concentration of each species along the reactor length
Solution:
We’ll start by writing the function defining the right hand side (RHS) of the ODEs.
The following function file ‘example2’ is used to set up the ode solver.
function dC= Exercise4 ( z, C)
u = 0.5;k1=2; k2=3;
dC(1,1) = -k1 *C(1) / u;
dC(2,1) = (k1 *C(1)-k2 *C(2)) / u;
dC(3,1) = k2 *C(2)/ u;

122
 Now we’ll write a main script file to call ode45. CA, CB and CC must be defined
within the same matrix, and so by calling CA as C(1), CB as C(2) and CC as c(3), they are
listed as common to matrix C.
The following run file is created to obtain the solution:
clear all, clc
C0 = [1 0 0];
txspan = [0 3];
[z , C] = ode45('Exercise4', txspan, C0)
plot (z,C(:,1),'k+-',z,C(:,2),'k*:',z,C(:,3),'kd-.')
xlabel ('Length (m)');
ylabel ('Concentrations (kmol/m^3) ');
legend ('A', 'B', 'C');

The produced plot is as in Figure (7)

1
A
B
Concentrations (kmol/m3)

0.8
C
0.6

0.4

0.2

0
0 1 2 3
Length (m)
Figure (7): A, B and C concentrations along plug flow reactor

Practice Problems
1) A ball initially at 1200 K is allowed to cool down in air at an ambient temperature.
Assuming heat is lost only due to radiation, the differential equation for the
temperature of the ball is given by
dT
 2.2067  10 -12 ( T 4  81  10 8 )
dt
Where T is in K and t in seconds.
Plot the temperature at time range 0  t  480 seconds using fourth order Runge-
Kutta ode45 method.

123
 2) The concentration of salt x in a homemade soap maker is given as a function of
time by
dx
 37.5  3.5 x
dt
At the initial time, t  0 , the salt concentration in the tank is 50 g/L.
Using Runge-Kutta 4th order method and a step size of, h  1.5 min , what is the salt
concentration after 3 minutes (compare the numerical integration result with exact
solution result)?

3) Consider two interacting tanks in series, shown in Figure (8) with outlet flow rates
that are a function of the square root of tank height. Notice that the flow from
tank 1 is a function of h 1  h 2, while the flow rate out of tank 2 is a function of
h2 .
F

h1 h2

F1 F2
Tank 1 Tank 2
Figure (8): Interacting tanks.

The following differential equations (DE's) describe this system.

dh1 F 1
  h1  h2
dt A1 A1
dh2 1 2
 h1  h2  h2
dt A2 A2
Use the following parameter values:
ft 2.5 5 ft 2.5
1  2.5 2  A1  5ft 2 A 2  10ft 2
min 6 min
And the input flow rate: F= 5 ft3/min.
Solve these two DE's numerically using ode45 with the initial conditions h1 (0) = 12
and h2(0) = 7. Then plot h1 (t) and h2 (t) over the time range 0 to 100.

124
 Ordinary Differential Equation

Ordinary differential equations are equations of the form

dx
 f ( x, t ) with x(0)  x0 (1)
dt

On the left hand side is the derivative of the dependent variable x with respect to the
independent variable t. On the right hand side, there is a function that may depend on both
x and t. The independent variable t often represents time. In contrast to discrete time
equations of the form xt 1  f ( xt ) , where time t is discrete ( t  1, 2,... ), the independent
variable t in Equation (1) is a continuous variable, that is, it takes on real values, for
instance, t . In addition, we prescribe the initial value at time 0, namely x0. (The
initial condition could be stated for some other time but time 0 is quite commonly used). A
differential equation is called ordinary if it involves only one independent variable.

Many differential equations cannot be solved exactly. Numerical methods have been
developed to approximate solutions. Numerical analysis is a field in mathematics that is
concerned with developing approximate numerical methods and assessing their accuracy,
for instance for solving differential equations. We will discuss the most basic method such
Taylor and Euler methods.

1.Taylor Series Method

Function y(x) can be expanded over a small interval t using the Taylor series from a
start or reference point x

1 2 1 1
y( x  h )  y( x )  hy( x )  h y( x )  h3 y( x )  h4 y( 4 ) ( x )   (2)
2! 3! 4!

Where hi  xi 1  xi = h, a constant. Alternatively, by setting t to h in the Taylor

series, we may also approximate the first derivative.

Exercise 1: solve the following equation using Taylor series

dy
 x y y( 0 )  1 (3)
dx

Solution:
The higher order derivatives are:
y' ' ( x )  1  y' y' ' ( 0 )  1  1  2
y' ' ' ( x )  y' ' y' ' ' ( 0 )  2
y' ' ' ' ( x )  y' ' ' y' ' ' ' ( 0 )  2
etc
To find the exact solution try the code

125
 y=dsolve('Dy=t+y','y(0)=1')

This gives
y=
-1-t+2*exp(t)
This means that the solution of above equation is
y  - 1 - x  2 * exp(x)

Now to find the numerical solution, rewrite equation (3) for the following example
using MATLAB program code

clear all, clc, format short

x(1)=0;
y(1)=1;
dy(1)=1;
dy(2:10)=2;
for i=1:5
s=0;
x(i+1)=x(i)+0.1;
for j=1:4
s=s+dy(j)*(x(i+1)-x(1))^j/factorial(j);
end
y(i+1)=y(1)+s;
end
y_exact= -1-x+2*exp(x);
error=y_exact-y
table=[x',y',y_exact',error']
gives the result
0 1.0000 1.0000 0
0.1000 1.1103 1.1103 0.0000
0.2000 1.2428 1.2428 0.0000
0.3000 1.3997 1.3997 0.0000
0.4000 1.5835 1.5836 0.0002
0.5000 1.7969 1.7974 0.0006

Note: increasing the number of j in the inner loop will increase the accuracy of
predicted y

126
 2. Euler’s Method

To find numerical solution to the initial value problem

dy
 f ( x, y ) y( 0 )  y0 (4)
dx

Using Euler’s method we have the following consideration:

x1  x0  h y1  y 0  h  f ( x 0 , y 0 )
x 2  x1  h y 2  y1  h  f ( x1 , y1 )
x3  x 2  h y3  y 2  h  f ( x2 , y 2 )
 
 
 

Exercise 2:
Apply Euler’s method to approximate the solution of the initial value problem

dy
 2y with y (0)  5 (5)
dx

We know what the solution of equation (5) is, namely y  5 exp(2 x) . We numerically
solve equation (5) using Euler’s method with h=0.1 in the time interval [0, 0.5], and then
check how well this method performs. We have f ( y)  2 y . Then

x0  0
x1  x 0  h  0  0.1  0.1
x 2  x1  h  0.1  0.1  0.2
x 3  x 2  h  0 .2  0 . 1  0 .3
x 4  x 3  h  0 .3  0 .1  0 .4
x 5  x 4  h  0 .4  0 .1  0 . 5

And

y0  5
y1  y 0  hf ( y 0 )  5  (
0.1)(2)(5)  6

h f ( y0 )

y 2  y1  hf ( y1 )  6  (0.1)(2)(6)  7.2
y 3  y 2  hf ( y 2 )  7.2  (0.1)(2)(7.2)  8.64
y 4  y 3  hf ( y 3 )  8.64  (0.1)(2)(8.64)  10.368
y 5  y 4  hf ( y 4 )  10.368  (0.1)(2)(10.368)  12.4416

We summarize this in the following table. If h=0.1, then

127
 x y Exact Difference
0 5 5 0
0.1 6 6.107014 0.107014
0.2 7.2 7.459123 0.259123
0.3 8.64 9.110594 0.470594
0.4 10.368 11.1277 0.759705
0.5 12.4416 13.59141 1.149809

The third column contains the exact values, y  5 exp(2 x) . The last error contains the
absolute error after each step, computed as |y-Exact|. We see that when h=0.1, the
numerical approximation is not very good after five steps. If we repeat the same
approximation with a smaller value for h, say h=0.01, the following table results for the
first five steps:
X y Exact Difference
0 5 5 0
0.01 5.1 5.101007 0.001007
0.02 5.202 5.204054 0.002054
0.03 5.30604 5.309183 0.003143
0.04 5.412161 5.416435 0.004275
0.05 5.520404 5.525855 0.005451

Doing five steps only gets us to x=0.05. We can do more steps until we reach x=0.5.
We find that the final point will be:
X y Exact Difference
0.5 13.45794 13.59141 0.133469

Choosing a smaller value for h resulted in a better approximation at x=0.5 but also
required more steps. One source of error in the approximation comes from the
approximation itself. Another source comes from rounding errors when we implement the
approximation on a computer. It is therefore not necessarily the case that smaller values of
h always improve the approximation.

3. Runge-Kutta Method
dy
To find numerical solution to the initial value problem  f ( x, y ), y (0)  y 0 using
dx
Runge-Kutta method we have the following consideration (This method gives more
accurate result compared to Euler’s method):
k1  f ( x n , y n )
k 2  f ( x n  h / 2, y n  hk1 / 2)
k 3  f ( x n  h / 2, y n  hk2 / 2)
k 4  f ( x n 1 , y n  hk3 )
h
y n 1  y n   ( k1  2 k 2  2 k 3  k 4 )
6

128
 Exercise 4:
Solve the following equation using both Eular and Runge-Kutta method and to
dy
approximate the solution of the initial value problem  x  y, y (0)  1 with step size h =
dx
0.1.
Solution:
Eular Runge Kutta
clear all, clc,format short clear all, clc,format short
x(1)=0; x(1)=0;
y(1)=1; y(1)=1;
h=0.5 h=0.1;
for i=1:5 f=inline('x+y');
x(i+1)=x(i)+h; % f(x,y) = x+y
dy=x(i)+y(i); for i=1:5
y(i+1)=y(1)+h*dy; x(i+1)=x(i)+h;
end k1 = f(x(i),y(i));
y_exact= -1-x+2*exp(x); k2 = f(x(i)+h/2,y(i)+k1*h/2);
error=y_exact-y k3 = f( x(i) + h/2,y(i)+k2*h/2);
table=[x',y',y_exact',error'] k4 = f( x(i) + h,y(i)+k3*h);
y(i+1)=y(i)+(1/6)*h*(k1 +2*k2 + 2*k3 +k4);
end
y_exact= -1-x+2*exp(x);
error=y_exact-y
table=[x',y',y_exact',error']
table = table =
0 1.0000 1.0000 0 0 1.0000 1.0000 0
0.1000 1.1000 1.1103 0.0103 0.1000 1.1103 1.1103 0.0000
0.2000 1.1200 1.2428 0.1228 0.2000 1.2428 1.2428 0.0000
0.3000 1.1320 1.3997 0.2677 0.3000 1.3997 1.3997 0.0000
0.4000 1.1432 1.5836 0.4404 0.4000 1.5836 1.5836 0.0000
0.5000 1.1543 1.7974 0.6431 0.5000 1.7974 1.7974 0.0000
Note: compare the results of both two methods (Eular and Runge Kutta) with the
results of modified Eular method that supported in Exercise 3.

Higher order ode’s

To be able to solve higher order ode’s in MATLAB, they must be written in terms of
a system of first order ordinary differential equations. An ordinary differential equation
can be written in the form:
dny
n
f ( x , y , y' , y' ' , y' ' ' ,.....,y n 1 )
dx
it can also be written as a system of first order differential equations such that
y1  y , y2  y' , y3  y' ' ,......yn  y n 1
This system of equations can then be represented as an arrangement such that
y'1  y2 , y'2  y3 ,........y'n 1  yn ,where y'n  f(x,y1 ,y2 ,...yn ).

129
 Exercise 5: Solve the following differential equation by converting it to a system of
first order differential equations, then using a numeric solver to solve the system. Plot the
results. T' ' T' T  0, T(0)  1 and T' (0)  0
To convert this 2 order ode to a system of 1st order ode’s, the following assignment
nd

is made: T  y1  y(1) and T '  y2  y(2)

Then the ode can be written as the first-order system:
T  y( 1 )
dT
 T '  y( 2 )
dt
d 2T
 T ' '  ( y( 2 )  y( 1 ))
dt 2
The function file containing this system can now be created and solved. The function
file named Exercise 5 IS shown below:

function dydt=example5(t,y)
dydt(1,1)=y(2);
dydt(2,1)=-(y(2)-y(1));
And run file are shown below:
clear all,clc
tspan=[0 10]
To=[1 0]
[t,T]=ode45('example5',tspan,To)
plot(t,T(:,1),'k-+',t,T(:,2),'k:*')
legend('T','dTdt'), xlabel('t'), ylabel('T and dT/dt')
The following curve is produced
350
T
300
dTdt
250
T and dT/dt

200
150
100
50
0
0 2 4 6 8 10
t
Figure (1) Solution of 2nd order differential equation using runge-kutta integration method
Note: the exact solution of higher order ordinary nonlinear differential equations can be
found by dsolve command.

130
 Non-Linear Equation Solving
MATLABs built-in function: (fsolve)

fsolve finds a root (zero) of a system of nonlinear equations. It uses a modification

of Newton-Raphson method combined with Gaussian elimination. More information about
this can be found on the MATLAB help.

You need to express your equation as F(x) =0

Syntax
x = fsolve(fun,x0)

Description
x = fsolve(fun,x0) starts at x0 and tries to solve the equations described in fun. You
need to define your equation in a function file.

Exercise 1:
Given that the vapor pressure of methyl chloride at 60 oC is 13.76 bar, use the
Redlich-kwong equation to calculate the molar volume of saturated vapor at these
conditions. Where Redlich-kwong equation is given as follows:
RT a
P  1/ 2
V  b T V (V  b )
Where:
0.42748R 2Tc2.5 RTc
a and b 
pc 8 pc
The variables are defined as:
P = pressure in bar
V = molar volume in cm3/mol
T = temperature in K
R = gas constant (83.14 = bar.cm3/mol.K)
Tc = critical temperature in K
Pc = critical pressure in bar
Knowing: Pc=66.8 bar, Tc=416.3 oK

Since the above equation is nonlinear in the molar volume (V), it can be solved by a
proper numerical technique.
Write MATLAB code to solve this exercise using fsolve method:

131
 Function file named EX

function F= EX(V)
global R T P a b
F = (R*T)/(V-b)-a/(T^.5*V*(V+b))-P;

Main file for fsolve method

global R T P a b
T=60+273.15; % in Kelvin
Tc=416.3; % in Kelvin
P=13.76; % in bar
Pc=66.8;% in bar
R=0.08314; % in bar.m3/kmol.K
a=(0.42748*R^2*Tc^2.5)/Pc;
b=R*Tc/(8*Pc);
x0 = 2; % Make a starting guess at the solution
[V] = fsolve('EX',x0);
Z=P*V/(R*T);
disp('Molar volume (m3/kmol)')
disp(V)
disp('Compressibility factor')
disp(Z)

The above code will find the value of the variable V which makes the function F
equal to zero. The results will be:-

Molar volume (m3/kmol)

1.7466
Compressibility factor
0.8677

132
 Homework

1) Solve the following ordinary differential equation initial value problems for y(x):
y”+y’-6y=0, y(0)=0, y’(0)=1
And compare your results with the exact solution:
y=(1/5)e2x-(1/5)e-3x

2) Solve the following ordinary differential equation initial value problems for y(x):
y”+3y= e  x , y(0)=1, y’(0)=1
And compare your results with the exact solution:
3
y=(3/4)cos( 3x )+ sin( 3x )+(1/4)e-x
4
3) Given
d2y
 2  y  e t , y 0  1, 0  2
dy dy
2
dt dt dt
Find y0.75 by using Fourth order Runge-Kutta

4) Plot y with respect to x in the range 0<x< 10 for the following system of
equations:-
d2y dy dy
2
 2  y  0, (0)  2, y (0)  4 ,
dx dx dx
d3y d2y dy d2y dy
3
 3 2
 5  y  sin x , 2
(0)  12, (0)  2 , y (0)  4
dx dx dx dx dx

5) Consider the following set of coupled first order, nonlinear ODEs

dx
 x  y  x( x 2  y 2 )
dt
dy
  x  y  y( x 2  y 2 )
dt

Solve the set of equations with initial conditions x(0) = 2 and y(0) = 2 over the time
interval 0  t  20. Plot x vs t and y vs t in two different figures. Use hold on to keep the
plots and graphs of subsequent solutions as overlay plots.

133
 Solved problems

Q 1:Chemical engineer, as well as most other engineers, uses thermodynamics

extensively in their work. The following polynomial can be used to relate specific heat of
dry air, Cp KJ/(Kg K), to temperature (K):
Cp= 0.99403 +1.617×10-4T+9.7215×10-8T2 – 9.5838 × 10-11 T3 + 1.9520 × 10-14 T4
Determine the temperature that corresponds to a specific heat of 1.2 KJ/(Kg K).
Solution 1:
solve('1.2=0.99403+1.617e-4*T+9.7215e-8*T^2-9.5838e-11*T^3+1.9520e-
14*T^4')
ans =
1175.1599
2507.4830+851.5920*i
-1280.3925
2507.4831-851.5920*i

By neglecting the negative and imaginary roots, the correct answer is the first root
T=1175.1599

Solution 2:
T=0:1:10000;
Cp=0.99403+1.617e-4*T+9.7215e-8*T.^2-9.5838e-11*T.^3+1.9520e-14*T.^4;
Ti=interp1(Cp,T,1.2)
Gives the result
Ti =
1.1752e+003

Q 2:Evaluate the triple integral:

6 6 4

0 0 -4
( x 3  2 yz)dx  dy  dz
Solution:
The following command computes the triple integral:
single(int(int(int('x^3 -2*y*z','z',-1, 3),'y',0,6),'x',-4,4))
ans =
-1152
Or type the code which gives the same result:
syms x y z
single(int(int(int(x^3 -2*y*z,z,-1, 3),y,0,6),x,-4,4))
ans =
-1152

134
 ∫
Q 3:The average values of a specific heat can be determined by Cpmh =
Use this relationship to verity the average value of specific heat of dry air in the range
from 300 K to 450 K, Cp KJ/(Kg K), to temperature (K):
Cp= 0.99403 +1.617×10-4T+9.7215×10-8T2 – 9.5838 × 10-11 T3 + 1.9520 × 10-14 T4
Solution:
syms T
Cp=0.99403+1.617e-4*T+9.7215e-8*T.^2-9.5838e-11*T.^3+1.9520e-4*T.^4;
Cpmh=single((int(Cp,300,450))/(450-300))

The result will be:

Cpmh =
1.0637

Q 4:Compute the average molecular weight of a mixture of equal fractions of CH4,

H2, O2, CO, CO2, H2O, CH3OH, C2H6.
Nc
The average molecular weight: Mwaverage   Mwi  x i
i 1

Solution 1
MW=[16 2 32 28 44 18 32 30];
X(1:8)=1/8;
Mavearge=sum(MW.*X)
The result will be:
Mavearge =
25.2500
Solution 2
MW=[16 2 32 28 44 18 32 30];
mean(MW)
ans =
25.2500

Q 5:Fully developed flow moving a 40 cm diameter pipe has the following velocity
profile:
Radius r, cm 0.0 2.5 5.0 7.5 10.0 12.5 15.0 17.5 20.0
Velocity v, m/s 0.914 0.890 0.847 0.795 0.719 0.543 0.427 0.204 0
Find the volumetric flow rate Q using the relationship Q = ∫ .
Where r is the radial axis of the pipe, R is the radius of the pipe and v is the velocity.
Solve the problem using two steps.
(a) Fit a polynomial curve to the velocity data using polyfit.

135
 (b) Integrate the equation using int.
Solution:
R=[0,2.5,5,7.5,10,12.5,15,17.5,20]/100;
V=[0.914, 0.890, 0.847, 0.795, 0.719, 0.543, 0.427, 0.204,0];
P=polyfit(R,V,3);
syms r
Equ=P(1)*r^3+ P(2)*r^2+ P(3)*r+P(4);
Q=single(int(2*pi*r*Equ,0,0.20))
The result will be:
Q=
0.0582

Q 6:Use the following set of pressure-volume data to find the best possible virial
constants (B and C) for the equation of state shown below. R=82.05 ml atm/gmol K and
T= 303 K.

P( atm) 0.983 1.108 1.363 1.631

V (ml) 25,000 22,200 18,000 15,000
Solution:
R=82.05;T=303;
P=[0.983, 1.108, 1.363, 1.631]
V=[25000, 22200, 18000, 15000]
Y=P.*V/(R*T)
X=1./V
Poly=polyfit(X,Y,2)
B=Poly(2)
C=Poly(1)
The result will be:
B=
600.4060
C=
-7.3553e+006

Q 7:A constant temperature, pressure-volume thermodynamic process has the

following data:
Pressure (kpa) 420 368 333 326 312 242 207
Volume (m3) 0.5 2 3 6 8 10 11
We know that W = ∫ . Where W is work, p is pressure, and V is volume.
Calculate the work required to compression from 5 m3 to 2 m3.

136
 Solution:
Vol=[420,368,333,326,312,242,207];
Pre=[0.5,2,3,6,8,10,11];
Poly=polyfit(Vol,Pre,3);
symsV
Equ=Poly(1)*V^3+Poly(2)*V^2+Poly(3)*V+Poly(4);
Q=single(int(Equ,V,5,2))
The result will be:
Q=
1.9726e+002

Q 8:The volume V of liquid in a spherical tank of radius r is related to the depth h of

the liquid byV = determine h given r=1 m and V=0.5 m3.
Solution:
r=1;
x=0.01:0.01:10;
y=pi*x.^2.*(3*r-x)/3;
h=interp1(y,x,0.5)
h=
0.4311
To check the result, type the code in command window
V=pi*h^2*(3*r-h)/3
V=
0.5000

Q 9:A liquid mixture of benzene and toluene is in equilibrium with its vapor in
closed system. At what temperature would the vapor phase composition of both benzene
and toluene 50% at equilibrium, given that the pressure in closed container is 1.4 atm?

Where:Po in atm and T in K.

Solution:
X=1:1:1000;
Pe=exp(10.4-3740./(X+5.8));
Pw=exp(10.4-3740./(X+5.8));
Y=0.5*Pe+0.5*Pw;
T=interp1(Y,X,1.4)
The result will be:

137
 T=
365.8376
Q 10:The Redlich-Kwong equation of state is given byP =
Where R= the universal gas constant [=0.518 kj/(Kg K)], T= absolute temperature
(K), p= absolute pressure (KPa). And v = volume of a Kg of gas (m3/Kg). The parameters
a and b are calculated by a =0.427 b=
Where pc= critical pressure (KPa) and Tc = critical temperature (K). As a chemical
engineer, you are asked to determine the amount of methane fuel (pc = 4600 KPa and T c =
191 K) that can be held in a 3 m3 tank at temperature of -40 oC with a pressure of 65,000
KPa.
Solution:
T=-40+273.15;
Tc=191;
P=65000;
Pc=4600;
R=0.518;
a=0.427*(R^2*Tc^2.5)/Pc;b=0.0866*(R*Tc)/Pc;
x=[0.1:0.1:2]*(R*T)/P;
y=(R*T)./(x-b)-a./(x.*(x+b)*sqrt(T));
v=interp1(y,x,P)
amount_of_methane=3/v
The result will be:
v=
0.0028
amount_of_methane =
1.0665e+003

Q 11:Reported values for the virial coefficient of isopropanol vapor at 200 oC are:
B=-388 cm3/moland C=-26000 cm6/mol2calculate V and Z for isopropoanol at 200
o
C and 10 bar using virial equation

Solution:
Re-write the equation as below:
( )
The absolute temperature is T=473.15 K, and appropriate value of gas constant is
R=83.14 cm3 bar/mol K. type the code in command window.
T=473.15;
P=10;
R=83.14;

138
 B=-388;
C=-26000;
V=(R*T)/P;
for i=1:10
V=((R*T)/P)*(1+(B/V)+(C/V^2));
end
V
Z=(P*V)/(R*T)

The result will be

V=
3.4877e+003
Z=
0.8866

Q 12:Water and ethanol having molar masses [18, 40]x10-3kg/molrespectively, generate a

graph that shows the variation of water mole fraction vswater mass fraction. Where the relation
between mole and mass fraction is given by:

Solution:
Xw=0:0.1:1;
Mww=18e-3;
Mwe=46e-3;
xw=(Xw*Mww)./(Xw*Mww+(1-Xw)*Mwe)
plot(Xw,xw,'k*-')
xlabel('Mass fraction of water');
ylabel('Mole fraction of water')
title('Figure ( ) mole fraction vs weight fraction')

This generates the figure

139
 Figure ( ) mole fraction vs weight fraction
1

0.8

Mole fraction of water

0.6

0.4

0.2

0
0 0.2 0.4 0.6 0.8 1
Mass fraction of water
Q 13:The reaction rate constant for a first-order reaction given by the Arrhenius law
k=A e-E/RT, at temperatures from 300 K to 600 K and 10 K temperature intervals. Plot the
reaction rate constant with respect to temperature and x-axis and y-axis labels if you know
that the activation energy is E=20000 cal/mol and the pre-exponential factor is A=1013 s-1
and R=1.987.
Solution:
T=300:10:600;
k=10^13*exp(-20000./(1.987*T));
plot(T,k)
xlabel('Temperature K')
ylabel('Reaction rate constant')
5
x 10
6

5
Reaction rate constant

0
300 350 400 450 500 550 600
Temperature K

Q 14:Plot Pxy diagram for the Binary system of acetonitrile(1)/nitromethane(2).

Vapor pressures for the pure species are given by the following equations.
For acetonitrile(1) Po1=exp(14.2724-2945.47/(T+224))
For nitromethane(2) Po2= exp(14.2043-2972.64/(T+209))
In which T=75 Coand P1 andP2 in kpa
Ki= Poi /Pt

140
At Bubble point ∑yi=∑Ki×xi =1
Solution:
Write the following code
X1=0:.1:1;
X2=1-X1;
T=75;
P1=exp(14.2724-2945.47/(T+224));% Vapor pressure of acetonitrile
P2=exp(14.2043-2972.64/(T+209));% Vapor pressure of nitromethane
for m=1:11
for Pt=.1:.01:120;
K1=P1/Pt; % acetonitrile
K2=P2/Pt; % nitromethane
sum=K1*X1(m)+K2*X2(m);
if sum<1
break
end
end
Press(m)=Pt;
Y1(m)=K1*X1(m);
end
plot(X1,Press,'k-+',Y1,Press,'k-*')
axis ([0 1 20 100])
xlabel('x,y for acetonitrile')
ylabel('Pt (kpa)')
title('Pxy diagram of system acetonitrile/nitromethane system')

Pxy diagram of system acetonitrile/nitromethane system

100

80
Pt (kpa)

60

40

20
0 0.2 0.4 0.6 0.8 1
x,y for acetonitrile

141