Analysis of Data:

The aim of analysis of data is to determine the rate equation. Remember, the rate
equation is an algebraic equation.
For a simple reaction:
aA k⃗ Products
The rate equation has the form: -rA = kCAn . The aim of analysis of data is to determine k
and n.
For a more complex reaction:
α β
aA+ bB k⃗ Products , the rate equation is −r A =kC A C B and the aim of analysis of
data is to determine k, α, and β.
Now we can use any type of reactor to determine the rate equation and once we have
this equation we can use it to determine the size of any other type of reactor. The
easiest and most convenient type of reactor to use however is the Batch Reactor.
Remember, the defining equation for a Batch Reactor is:
dN A
−r A V =−
dt
We can determine the rate equation using one of the following methods:

1) Differential Method
2) Integral Method
3) Initial Rate Method
4) Half-life Method
5) Method of Least Squares

Differential Method:

We will consider 2 cases:

- constant volume and

- varying volume systems.
Constant volume Batch Reactors:
The design equation is:
dN A
− =−r A V
dt
1 dN A
− =−r A
V dt
Since the volume is constant, we can take V into the differential:
NA
d
V
− =−r A
dt
dC A
− =−r A =kC nA
dt
The aim of analysis of data is to determine k and n.
To determine k and n we linearise the above equation by taking ln on both sides:
dC A
ln −(
dt )
=ln (−r A )=ln ( kC nA )

dC
( )
ln − A =n ln C A +ln k
dt
Y =a X + b
As you can see the equation is in the firm of a straight line. If you plot ln C A vs

dC A
ln −( dt ) then the slope of this line will give you n and the intercept will give you ln k
from which you can get k.

dC A
ln −( dt )
Slope = n

Intercept = ln k

ln CA

The question arises as to how do you obtain data for plotting this line?
The raw data that one obtains from experimental work is to monitor (measure) the
change in concentration of any one component (either reactant or product) as a
function. We could use other methods, eg if one of the components is an electrolyte,
then we can measure the change in conductivity is a function of time, or if the pH
changes as a function of time, then we can measure the pH as a function of time. We
could also measure the change in P or V as a function of time. In all cases, the
measured variable needs to be directly related to concentration (number of moles)
because this is in the design equation. I will discuss these in greater detail later on.

Suppose that we can measure the change in concentration of component directly as a

function of time. Then we set up the following table:

t CA dC A dC A ln CA
−
dt (
ln −
dt )
0 CA0

dC A dC A
The raw data is CA as a function of t. How do we get
−
dt and
(
ln −
dt ) from
this data.
If we plot CA as a function of t, we get the following curve:

CA
 t

dC A
−
The slope of the tangent line at each time t gives us dt
It should be noted that this is not a very accurate method because what you consider to
be the tangent line may be different from what the next person considers to be an
appropriate tangent line, in other words, within reason, the drawing of the tangent line is
not objective.

A more objective and accurate way of determining the tangent line is to first define the
equation defining the C A vs t curve. We could use POLYMATH to do this or we could
use the Equation Finder function in Excel. In either case we would end up with a
polynomial defining the curve and has the form:
CA(t) = a + bt + ct2 +dt3 + et4 + ….
We can choose the highest power of the exponential, but we usually choose this to be
of order 4. Then the differential of this polynomial is:
dC A
=b+2 ct +3 d2 +4 e3
dt
dC A
We can substitute the different t to obtain dt , take the negative of this and then
take the ln of this.

Problem:
Determine k and n using the above method.