General Ideas Regarding the Use of the Interpolation in the Chemical Engineering

There are certain cases when approximation solutions are useful within the numerical methods field itself.
Some of these cases are presented in the next sections.
Approximation of the Initial Solution for Iterative Methods
Let us consider a theoretical problem where the formulation of the problem depends on some parameters and an
iterative solution is possible. It is well known that the final solution depends on the initial approximation in
terms of accuracy and of computer runtime.
Approximation is used to evaluate an initial solution which is close to the final solution
If some solutions can be found using an initial solution which is not accurate, the next initial solutions can be
evaluated by the use of an interpolation method. In this way the computer time decreases and the accuracy is
increased.
Calculus of the Integrals
Let us consider that a set of points are known, that is. . Usually these points result
from experimental studies. There must be computed the integral of the function approximated by this set of
points.
Two ways to compute the integral of a function defined by a set of points
ENGINEERING APPLICATIONS OF SYSTEMS OF LINEAR EQUATIONS
Many real life situations are governed by a system of differential equations. Physical problems
usually have more than one dependent variable to be considered. Models of such problems can
give rise to system of differential equations in which there are two or more dependent variable
and one independent variable.
Example: A Yogurt Company makes three yogurt blends: Lime Orange, using 2 quarts of lime
yogurt and 2 quarts of orange yogurt per gallon; Lime Lemon, using 3 quarts of lime yogurt and
1 quart of lemon yogurt per gallon; and Orange Lemon, using 3 quarts of orange yogurt and 1
quart of lemon yogurt per gallon. Each day the company has 800 quarts of lime yogurt, 650
quarts of orange yogurt, and 350 quarts of lemon yogurt available. How many gallons of each
blend should it make each day if it wants to use up all of the supplies? The unknowns in the
problem are related to what?
The number of gallons of each yogurt blends How many unknowns in the problem? The three
unknowns can be specified as follows: Let x = the number of gallons of Lime Orange the company
should make Let y = the number of gallons of Lime Lemon the company should make Let z = the
number of gallons of Orange Lemon the company should make You can also list these in some other
order, for instance: Let x = the number of gallons of Lime Lemon the company should make Let y =
the number of gallons of Lime Orange the company should make Let z = the number of gallons of
Orange Lemon the company should make. Note For the rest of the problem, we shall assume the
first ordering. We can organize the given information in a table. To set up the table, do the following:
- Place the categories corresponding to the unknowns along the top.
- Add an extra column for the "Total Available"
Now read across the first row of the table: it gives the amounts of lime yogurt needed for the three
blends, and also the total available. If the company makes x quarts of Lime Orange, y quarts of Lime
Lemon, and z quarts of Orange Lemon, it will need a total of 2x + 3y quarts of lime yoghurt. Since
Soft flow has a total of 800 quarts of lime yogurt on hand, and it wants nothing left over, we must
have
Amount used=Amount Available
2x + 3y=800
Similarly, we get two more equations for orange and lemon yogurt:
Q Equation for Orange Yogurt: 2x + 3z = 650
Q Equation for Lemon Yogurt: y + z = 350
Application of Gaussian Elimination method in chemical engineering
This method reduces the system of linear equations to a simpler form.
Example
A liquid-liquid extraction process conducted in the Electrochemical Materials Laboratory involved
the extraction of nickel from the aqueous phase into an organic phase. A typical set of experimental
data from the laboratory is given below.
Ni aqueous phase, , ) l g a
2 2.5 3
Ni organic phase, , ) l g g
8.57 10 12
Assuming g is the amount of Ni in the organic phase and a is the amount of Ni in the aqueous
phase, the quadratic interpolant that estimates g is given by
3 2 ,
3 2
2
1
s s + + = a x a x a x g
The solution for the unknowns
1
x ,
2
x and
3
x is given by

12
10
57 . 8
1 3 9
1 5 . 2 25 . 6
1 2 4
3
2
1
x
x
x
Find the values of
1
x ,
2
x and
3
x using nave Gauss elimination. Estimate the amount of nickel in the
organic phase when l g 3 . 2 is in the aqueous phase using quadratic interpolation.
Solution
Forward Elimination of Unknowns
Since there are three equations, there will be two steps of forward elimination of unknowns.
First step
Divide Row 1 by 4 and then multiply it by 6.25, that is, multiply Row 1 by 5625 . 1 4 25 . 6 = .
, ) j j 391 . 13 5625 . 1 125 . 3 25 . 6 5625 . 1 1 Row =
Subtract the result from Row 2 to get

12
3906 . 3
57 . 8
1 3 9
5625 . 0 625 . 0 0
1 2 4
3
2
1
x
x
x
Divide Row 1 by 4 and then multiply it by9 , that is, multiply Row 1 by 25 . 2 4 9 = .
, ) j j 283 . 19 25 . 2 5 . 4 9 25 . 2 1 Row =
Subtract the result from Row 3 to get

2825 . 7
3906 . 3
57 . 8
25 . 1 5 . 1 0
5625 . 0 625 . 0 0
1 2 4
3
2
1
x
x
x
Second step
We now divide Row 2 by 0.625 and then multiply it by 1.5, that is, multiply Row 2 by
4 . 2 625 . 0 5 . 1 = .
, ) j j 1375 . 8 35 . 1 5 . 1 0 4 . 2 2 Row =
Subtract the result from Row 3 to get

855 . 0
3906 . 3
57 . 8
1 . 0 0 0
5625 . 0 625 . 0 0
1 2 4
3
2
1
x
x
x
Back Substitution
From the third equation,
855 . 0 1 . 0
3
= x
1 . 0
0.855
3
= x
55 . 8 =
Substituting the value of
3
x in the second equation,
, ) , ) 3906 . 3 5625 . 0 625 . 0
3 2
= + x x
, )
625 . 0
5625 . 0 3906 . 3
3
2

=
x
x
, )
625 . 0
55 . 8 5625 . 0 3906 . 3

=
27 . 2 =
Substituting the values of
3 2
and x x in the first equation,
57 . 8 2 4
3 2 1
= + + x x x
4
2 57 . 8
3 2
1
x x
x

=
, )
4
55 . 8 27 . 2 2 57 . 8
=
14 . 1 =
Hence the solution vector is

55 . 8
27 . 2
14 . 1
3
2
1
x
x
x
The polynomial that passes through the three data points is then
, )
3 2
2
1
x a x a x a g + + =
, ) 55 . 8 27 . 2 14 . 1
2
+ + = a a
Where g is the amount of nickel in the organic phase and a is the amount of nickel in the aqueous
phase.
When l g 3 . 2 is in the aqueous phase, using quadratic interpolation, the estimated amount of
nickel in the organic phase is
, ) , ) , ) , ) 55 . 8 3 . 2 27 . 2 3 . 2 14 . 1 3 . 2
2
+ + = g
g/l 3596 . 9 =
Application of Euler method in chemical engineering
Euler method is used to check the stability analysis of system of linear equations
Example 1
The concentration of salt x in a homemade soap maker is given as a function of time by
x
dt
dx
5 . 3 5 . 37 =
At the initial time, 0 = t , the salt concentration in the tank is 50 g/L. Using Eulers method and a
step size of min 5 . 1 = h , what is the salt concentration after 3 minutes?
Solution
x
dt
dx
5 . 3 5 . 37 =
, ) x x t f 5 . 3 5 . 37 , =
The Eulers method reduces to
, )h x t f x x
i i i i
,
1
+ =
+
For 0 = i , 0
0
= t , 50
0
= x
, )h x t f x x
0 0 0 1
, + =
, ) 5 . 1 50 , 0 50 f + =
, ) 5 . 1 ) 50 ( 5 . 3 5 . 37 50 + =
, ) 5 . 1 5 . 137 50 + =
g/L 25 . 156 =
1
x Is the approximate concentration of salt at
h t t t + = =
0 1
5 . 1 0 + = min 5 . 1 =
, ) g/L 25 . 156 5 . 1
1
= ~ x x
For 1 = i , 5 . 1
1
= t , 25 . 156
1
= x
, )h x t f x x
1 1 1 2
, + =
, ) 5 . 1 25 . 156 , 5 . 1 25 . 156 + = f
, ) 5 . 1 ) 25 . 156 ( 5 . 3 5 . 37 25 . 156 + =
, ) 5 . 1 38 . 584 25 . 156 + =
g/L 31 . 720 =
2
x is the approximate concentration of salt at
h t t t + = =
1 2
5 . 1 5 . 1 + = min 3 =
, ) g/L 31 . 720 3
2
= ~ x x
Figure 1 compares the exact solution with the numerical solution from Eulers method for the step
size of 5 . 1 = h .
Figure 1 Comparing exact and Eulers method.
The problem was solved again using smaller step sizes. The results are given below in Table 1.
Table 1 Concentration of salt at 3 minutes as a function of step size, h .
step
size, h
, ) 3 x
t
E % | |
t
e
h=240
3
1.5
0.75
0.375
0.1875
362.5
720.31
284.65
10.718
10.714
373.22
709.60
273.93
0.0024912
0.0010803
3483.0
6622.2
2556.5
0.023249
0.010082
Figure 2 shows how the concentration of salt varies as a function of time for different step sizes.
Figure 2 Comparison of Eulers method with exact solution for different step sizes.
While the values of the calculated concentration of salt at min 3 = t as a function of step size are
plotted in Figure 3.
Figure 3 Effect of step size in Eulers method.
The exact solution of the ordinary differential equation is given by
t
e t x
5 . 3
286 . 39 714 . 10 ) (

+ =
The solution to this nonlinear equation at min 3 = t is
g/L 715 . 10 ) 3 ( = x
Application of r-k method in chemical engineering
The Runge-Kutta Method is a commonly used numerical method for solving 1st-order ordinary
differential equations (ODEs) with a known initial condition. The method starts at a known point and
develops the solution to the ODE by proceeding stepwise in small increments.
- It is used to solve Variable Volume/Concentration Tank Problem
- Used to check the set of equations for absorber calculation
Application of Iterative Methods in chemical engineering
These were particularly important in the early days of computing, when memory was limited. In fact,
many can be implemented without reference to matrices.
MANY areas of chemical engineering analysis require the use of efficient techniques for determining
the roots of algebraic or transcendental equations. In many cases, the equation is not explicit, but is
represented by an algorithm of a mathematical mode1 of elements of a process, with which an
output variable is calculated for a certain input variable, and it is required to find the value of the
input variable for which the value of the output variable is minimal or zero.
EXAMPLES
Two cases of typical problems in chemical engineering, that result in a variety of forms
Case I. A chemical equilibrium problem
Case II. AJash distillation problem
Application of Taylor Series method in chemical engineering
Taylor series is a representation of a function as an infinite sumof terms that are calculated from the
values of the function's derivatives at a single point. In Taylor Series the polynomial functions are
easy and that if we could find a way of representing complicated functions as series ("infinite
polynomials") then maybe some properties of functions would be easy to study too.
- Taylor series in used by engineers in analyzing circuits
- Taylor series also used in chemical sensors and vibration sensors