ForK

Purpose of the program

The ForK (Formal Kinetics) software is intended for creation of complex multi-stage formal conversion-based kinetic models on the basis of available sets of experimental data. In addition the program provides fast and reliable simulation of processes in a well stirred BATCH reactor. Kinetics evaluation is implemented by employing the state-of-the-art nonlinear optimization method. The group or mutually complementary robust numerical integration methods allows accurate integration of the stiff system of ordinary differential equations that represent a model.

The convenient project-oriented interface facilitates ForK application.

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

                                                

                                         Interface of Simulation module         Interface of Estimation module 

Loading data

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

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

Storing data

ForK 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 kinetic model created.

ForK 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.

Type of kinetic models

ForK supports application of complex multi stage formal kinetic models that are based on conversion degree as state variable. A model may include reversible reactions, pressure-dependent reactions, reactions having branched pathways

Creation of a model is implemented in a simple and convenient way – one should create the reaction scheme and assign appropriate equations for the stage rates from the list of available “elementary” models. No programming is required.

Reactor’s model

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

• adiabatic mode - no heat exchange with environment;
• forced temperature mode - reactant temperature is equal to the environment temperature;
• general mode - heat exchange between reactant and environment obeys Newtonian law;
• 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 kinetic model from database or creating a new model;.
• manual inspection of the impact of variation of kinetic parameters of a model
• 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;
• loading kinetic model from database or creating a new model;
• manual inspection of the impact of variation of kinetic parameters of a model;
• loading complete project;
• simultaneous processing of several data sets obtained under different conditions and/or by using different experimental methods;
• editing data;
• fast preliminary estimates of kinetic parameters by applying Arrhenius linearization method
• applying set of non linear optimization methods for estimating parameters;
• scanning of hyper surface of the objective function;
• 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

ForK 4x and higher is compatible with Windows 2000/XP/VISTA/7. 

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

Requirements:

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

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