IsoKin

Purpose of the program

The IsoKin (Isoconversional Kinetics) software is intended for creation of the so-called model-free kinetics on the basis of available sets of experimental data. In addition the program provides fast simulation of processes in a well stirred BATCH reactor. Kinetics evaluation is implemented by using the method of cross-sections which is similar to the well-known differential isoconversional Friedman method with essential modifications.

IsoKin is recommended for fast preliminary analysis. It is specifically useful for revealing complexity of a reaction. Simulation based on the kinetics created can be assumed to be correct if the reaction profile is simulated within the temperature diapason covered by the set of experimental data, that is, the kinetics is used for interpolation.

If simulation is aimed at prediction of the reaction course out of the temperatures covered by experiments (extrapolation) the results may be unreliable. It is strongly recommended to create formal or descriptive model and then use it for simulation. 

The convenient project-oriented interface facilitates IsoKin application.

IsoKin comprises two main modules – Simulation and Estimation. The access to these modules is provided by the IsoKin suite shell which makes use of the package more convenient and vivid.

Loading data

IsoKin allows handling multi response data containing integral and/or derivative responses: heat, gas generation and mass loss.

IsoKin provides direct access to experimental data stored in TDPro databases for importing them. The possibility is also envisaged to paste responses from clipboard.

Storing data

IsoKin stores original and processed data into internal database. Database consists of data volumes. Every data volume includes number of data sets; each data set may represent results of separate run, simulated results, conditions of an experiment, and kinetics created.

IsoKin allows saving estimation projects. Every project includes all the information prepared for estimating kinetic parameters - kinetic model, initial guess on parameters and their limits, references to experimental data sets, etc.

Database of IsoKin is fully compatible with the ForK data base.

Type of kinetic models

IsoKin handles model-free kinetics that can fit complex multi peak DSC curves and data from isothermal calorimetry. Isoconversional kinetics is always based on the overall conversion degree as state variable.

Reactor’s model

A chemical reaction is considered to proceed in a continuous stirred BATCH reactor which can operate under the following thermal modes:

• forced temperature mode - reactant temperature is equal to the environment temperature;
• general mode - heat exchange between reactant and environment obeys Newtonian law;
• adiabatic mode - no heat exchange with environment (available only for simulation);
• operating conditions (environmental temperature, heat transfer coefficient) can be defined as tabular functions on time;
• a reactor may have jacket and several cooling coils, every cooling tool can be characterized by the unique set of parameters (surface of heat exchange, heat exchange coefficient, cooling agent temperature)

Simulation module provides modeling of a reaction's behavior. The following possibilities are envisaged:

• loading the complete kinetic data set;
• loading kinetics from database;.
• loading conditions from database or defining original conditions;
• loading existing responses and conditions;
• defining parameters of numerical integration method;
• simulating a process; calculation of pressure in a reactor void volume including pressure of gas products, pad gas and vapor pressure by using the overall vapor pressure presented by the Antoine equation
• Determining adiabatic Time to Maximum Rate (TMR) and Total Energy Release (TER) for a reaction course under adiabatic conditions
• analyzing thermal stability of a substance;
• manual inspection of the effect of controls variation
• viewing results of simulation in tabular and graphic form in selectable axes;
• saving simulated responses as pseudo experimental ones into the database.

Estimation module is used for estimation of kinetic parameters when evaluating chemical kinetics. The following possibilities are envisaged:

• loading experimental data from database;
• checking data compatibility and sufficiency for kinetics creation;
• calculation of the overall conversions and rates of conversions variation
• loading complete project;
• simultaneous processing of several data sets obtained under different conditions (e.g. DSC data and results of isothermal experiments);
• editing data;
• adjusting parameters of the kinetics evaluation method
• viewing kinetics created,
• post-processing of the kinetic parameters including smoothing, gluing the tails (extrapolating parameters in the very beginning and the very end of a curve); manual editing,
• viewing original data and simulated responses in graphic form; one can export data (all data used for estimation or some selected data sets) into the Excel just by selecting the menu option; at that both experimental and simulated responses will be transferred

·         saving results into database.

Installation

IsoKin 1x and higher is compatible with Windows 2000/XP/VISTA/7.

ATTENTION! When installing IsoKin under Windows 7 the recommended path is C:\Users\[username]

Requirements:

CPU: Intel Pentium 1200 MHz and faster
Memory: at least 512 MB 
Disk space: 50 MB
CD-ROM: present
OS: MS Windows 2000, XP, VISTA, 7

The first commercial version of IsoKin will be available soon