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H03 - Data Analysis

This document provides instructions for using the integral method and differential method to analyze experimental reaction rate data and determine the rate law. The integral method can be used to evaluate zero, first, and second order rate laws. If these do not fit the data well, the differential method is recommended. The differential method involves linearizing the rate expression and fitting derivatives of the concentration data versus the rate expression to determine orders.

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11 views2 pages

H03 - Data Analysis

This document provides instructions for using the integral method and differential method to analyze experimental reaction rate data and determine the rate law. The integral method can be used to evaluate zero, first, and second order rate laws. If these do not fit the data well, the differential method is recommended. The differential method involves linearizing the rate expression and fitting derivatives of the concentration data versus the rate expression to determine orders.

Uploaded by

hsiegler
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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ENCH 421 – Dr.

Hector De la Hoz Siegler

Experimental Data Analysis – Finding the Rate Law


Reaction rate experiments are frequently conducted in batch or differential (i.e. PBR) reactors.

Proper planning of experiments is key to obtain a satisfactory result. Look for experimental conditions
that reduce the complexity of the analysis, e.g. run the reaction with one or more reactants in excess.

Integral Method

 Write the design equation for the type of reactor used in the experiments (Batch or PBR)
 Substitute the mathematical function to be tested as a rate law into the design equation
 Re-express any quantity that appear in the design equation and that varies with time (Batch) or
axial position (PBR) in terms of the dependent and independent variables.
 Integrate and linearize the resulting design equation
 Fit the linearized algebraic model equation to the experimental data
 obtain estimates for the slope and intercept of the linearized model
 obtain a correlation coefficient
 Decide whether the function is sufficiently accurate in representing the data
 based on a correlation coefficient value close to 1.0
 based upon small deviations of the experimental data from the model prediction
 based upon random, non-systematic deviations
 If the fit is not sufficiently accurate, guess another function for the rate law and repeat

The use of the integral method is usually restricted at evaluating 0th, 1st, and 2nd order models.

Let’s assume that at t = 0, C A = C A0 , then:

Zero order First order Second order

dC A dC A dC A
= rA = −k = rA = −kC A = rA = −kC A2
dt dt dt
C  1 1
C A = C A0 − kt ln A0  = kt − = kt
 CA  C A C A0

If 0th, 1st, or 2nd order fail to provide a satisfactory fit, try the differential method!

1
ENCH 421 – Dr. Hector De la Hoz Siegler

Differential Method

 If analysing differential reactors (i.e. PFR and PBR), make sure conversion was small in all
experiments (< 5%)
 Write the design equation and substitute the mathematical function to be tested as a rate law
 Linearize resulting expression treating the derivative as an experimentally measurable variable
 for batch: rate should be evaluated at the prevailing conditions of the data point for
which the derivative was estimated
 for PFR: rate should be evaluated at the average of the inlet and outlet composition
 Approximate the derivatives (–dCA/dt) for each experimental data point:
 Graphical differentiation: tangent method
 Differentiation of a polynomial fit to the data
 Numerical differentiation: finite differences
 For PFR and PBR: use only forward differences
 Fit the equation to the experimental data (graphically or using least squares)
 obtain estimates for the slope and intercept
 obtain the correlation coefficient
 Decide whether the function is sufficiently accurate in representing the data
 based on a correlation coefficient value close to 1.0
 based upon small deviations of the experimental data from the model prediction
 based upon random, non-systematic deviations
 If the fit is not sufficiently accurate, guess another function for the rate law and repeat

For the general Power law model:

The reaction order can be found from a ln-ln plot of:

 dC A 
− 
 dt  p
k=
C αAp

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