Epsilon Software

Information
Available alongside this book is a copy of the software epsilon which allows the simulation
of the operation of enzymatic reactors. epsilon has been designed to illustrate the main
topics included in this book, offering an additional tool to improve the understanding of the
design and operation of enzymatic reactors (specifically Chapters 4 to 6). Guidelines for
software installation are given below:

i. Program Installing
Two situations may occur during installation:
Matlab1 is already installed in users computer
The program was built using Matlab1s compiler toolbox. Hence, if Matlab1 is
installed in the users computer, open the distrib folder and run the file Epsilon_32.
exe or Epsilon_64.ex, depending on the systems architecture.
Matlab1 is not installed in users computer
First, open the Matlab1 package (Epsilon_64_pkg or Epsilon_32_pkg, depending on the
systems architecture). Two files will be created in the current directory. Second, open
MCRInstaller.exe and follow the installer instructions. Once the installation is complete,
open the newly created Epsilon_64.exe or Epsilon_32.exe.

ii. Program Description

This software was designed with a simple interface, with the purpose of allowing the
comparison of reactor behavior under different scenarios (reaction kinetics and operation
modes). The program considers reactor performance for biocatalysts having the most
common enzyme kinetics (Michaelis-Menten, competitive and non-competitive inhibition
by product and uncompetitive inhibition by substrate) and operating in usual reactor
configurations (BSTR, CPBR and CSTR). The program also allows incorporating the
effect of external diffusional restrictions (EDR) or catalyst inactivation during reactor
operation. Figure 1 shows the interface of epsilon.

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Epsilon Software Information

Figure 1 epsilon interface.

iii. Using Epsilon

The use of epsilon is straightforward. First, select reaction kinetics; a scheme showing the
selected kinetic mechanism should appear. Then input the value of the model parameters
into the bottom table. After that, choose the reactor configuration and the plot type desired
to show the reactor performance. Furthermore, it is possible to include the effect of EDR
and enzyme inactivation in the simulation.
If EDR is selected, introduce the value of the Damkoehler number for substrate, as, and
product, ap, (in the case of product inhibition). The former is defined by Equation (3.15);
the latter is defined as:
aP

V 0max
K P  hP

(1)

where KP is the inhibition constant by product and hP is the film volumetric mass transfer
coefficient for product. If enzyme inactivation is taken into account, input the value of the
corresponding inactivation parameters (see Chapter 6). A scheme of the inactivation
mechanism will appear if this option is selected.
To plot reactor performance under the determined conditions, press the update button.
To compare this condition with another, you will need to repeat the process choosing the
new operational conditions, and then press the update button again. Press the clear plots
button to reset the program.
To simulate the reactor operation under ideal conditions, epsilon will solve the
mathematical expressions presented in Table 4.1 for the corresponding kinetics and reactor
mode of operation. The effect of EDR on reactor behavior is simulated using the

Epsilon Software Information

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corresponding Equations (5.7) to (5.9). To calculate the effectiveness factor, it is assumed

that, at steady-state, mass transfer rate and reaction rate should be equal at the catalyst
surface. So, when product inhibition is considered, the corresponding system of two
equations will be solved using Newtons Method (see Appendix A). For the simulation of
biocatalyst deactivation, the program considers a two-stage series mechanism (see Equations (6.2) and (6.3)). In the case of continuous reactors, epsilon will solve Equation (6.16)
for a set of given times ranging from zero to final reaction time. Again, the former Equation
will be solved using Newtons Method (see Appendix A). For a batch reactor, inactivation
kinetics is incorporated into Equation (4.4), similarly as shown by Equation (6.7). The
resulting differential equation will be solved by numerical integration.
This software has been developed using Matlab and Matlab Compiler which can be
found at the Mathworks website http://www.mathworks.co.uk/products/compiler/mcr/