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Chemical Reaction Engineering

The document discusses methods for determining the rate law of a chemical reaction from experimental concentration-time data obtained in a batch reactor. Integral, differential, and regression methods are presented to analyze the data for reaction orders of zero, first, and second order. The differential method involves taking the natural log of the rate equation and determining the slope from a ln-ln plot of (-dCA/dt) versus concentration, where (-dCA/dt) can be found graphically from the slope of concentration-time curves, via polynomial fitting of concentration-time data, or using finite differences or non-linear least squares analysis.

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Sanat Maiti
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© Attribution Non-Commercial (BY-NC)
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Download as PPT, PDF, TXT or read online on Scribd
31 views

Chemical Reaction Engineering

The document discusses methods for determining the rate law of a chemical reaction from experimental concentration-time data obtained in a batch reactor. Integral, differential, and regression methods are presented to analyze the data for reaction orders of zero, first, and second order. The differential method involves taking the natural log of the rate equation and determining the slope from a ln-ln plot of (-dCA/dt) versus concentration, where (-dCA/dt) can be found graphically from the slope of concentration-time curves, via polynomial fitting of concentration-time data, or using finite differences or non-linear least squares analysis.

Uploaded by

Sanat Maiti
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as PPT, PDF, TXT or read online on Scribd
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Chemical Reaction Engineering

L5

Last Lecture
Basic design equation applied to the batch

reactor, CSTR, and PFR in terms of


Conversion, X Concentration, CA Molar flow, FA

Finding rate law:


Consider the following reaction that occurs in a constant volume batch reactor: We will withdraw samples and record the concentration of A as a function of time. Mole Balance: Rate Law:

Stoichiometr y: Combine:

Integral Method
We could integrate the combined mole balance and rate law to plot

reaction rate data in terms of concentration vs. time


For zero order reaction ( = 0)

Conclusion: If the data do not fall on a straight line for =0 then go for 1st order reaction.

Guess 1st Order (= 1)

Guess 2nd Order (=2)

Analysis: If the data do not fall on a straight line then what should you do?

Example
Suppose your data point looks like this picture shown in side.

Then we should stop guessing reaction orders and proceed to either the differential method of analysis or to regression.

Differential Method
Taking the natural log of rate equation:

The reaction order can be found from a ln-ln plot of: (- dCA/ dt) what does it mean? It is nothing but slope of the concentration vs time graph. How can you determine the value of (- dCA/ dt)? Three Ways to Determine (-dCA/dt) from Concentration-Time Data (Graphical, Polynomial, Finite Difference, Non-Linear Least Squares Analysis)

Graphical

Plot CA vs t Determine the slope of this curve at suitably selected concentration values. And this is nothing but (- dCA/ dt)

Polynomial (using Polymath)

CA = ao + a1t + a2t2 + a3t3 +a4t4

Finite Difference

Non-Linear Least-Squares Analysis

We want to find the parameter values (alpha, k, E) for which the sum of the squares of the differences The measured parameter (Pm), and the calculated parameter (Pc) is a minimum. That is we want to be a minimum. time (s) 0 t1 t2 t3
Concentration (mol/dm3) CA0 CA1 CA2 CA3

We can integrate the combined mole balance equation and rate law to obtain

Now guess k and alpha Calculate each CACi at the times shown in theprevious table and then compare it with the measured concentration by taking the difference and squaring it. We then sum up the differences for all the data points.

We continue to guess k and alpha until we find the values of alpha and k which

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