ARKS FK - software for evaluation of complex formal Kinetic models

Purpose of the program

The ARKS FK (Formal Kinetics) software is one of the key components of the TSS-ARKS software. It is intended for creation of complex multi-stage formal conversion-based kinetic models on the basis of available sets of experimental data generated by methods of thermal analysis, adiabatic calorimetry and others. In addition ARKS FK provides fast and reliable simulation of processes in a well stirred BATCH reactors. 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 ARKS FK software inherits the best qualities of its predecessor ForK and has many new features - new interface, revised and improved algorithms, completely reworked documentation, etc. ARKS FK is supported by videotutorils which help in mastering software: 

FK Tutorial 1 creation of kinetic model
FK Tutorial 2 determining TMR
FK Tutorial 3 determining critical temperature

The convenient project-oriented interface facilitates ARKS FK application. All this makes ARKS FK a very useful tool for everyone involved in research of reaction kinetics, thermal hazard assessment of chemical products, etc.

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

Loading data

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

ARKS FK provides direct access to experimental data stored in ARKS AC or ARKS TA (or ARKS TAr) databases for importing data. The possibility is also envisaged to paste responses from the clipboard.

Storing data

ARKS FK 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.

ARKS FK 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

ARKS FK supports application of complex multi stage formal kinetic models that are based on conversion degrees as state variables. A model may include reversible reactions, pressure-dependent reactions, reactions having branched pathways, reactions with melting.

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. See CISP Newsletter N6  and New features of ForK 4x for more details.

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 equals the environment (jacket) temperature;
• general mode - heat exchange between reactant and environment obeys Newtonian law;
• NEW. Possibility to take into account temperature dependencies for heat capasities of reacting substance and material of a reactor in adiabatic and general mode (variable thermal inertia);
• NEW. Availability of the internal properties data base;
• operating conditions (environmental temperature, heat transfer coefficient) can be defined as tabular functions on time;
• fire impact which can be defined either as a temperature ramp or as external time-depecndent heat flux;
• a reactor may have jacket and several cooling coils, every cooling coil can be characterized by the unique set of parameters (surface of heat exchange, heat exchange coefficient, cooling agent temperature). In addition to simple heat exchange with the jacket/coil based on Newton equation ARKS FK supports more precise balance-based calculation of heat exchange.

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;;
• manual inspection of the effect of controls variation
• 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;
• viewing results of simulation in tabular and graphic form in selectable axes;
• saving simulated responses as pseudo experimental ones into the database.

The video tutorials  FK Tutorial  Determining TMR and FK Tutorial Determining Tcr will give you more precise ideas about this module.

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; is provides a user with simple and efficient method of choosing the appropriate initial values of kinetic parameters;
• 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;
• NEW. Visulal representation of the parameters estimation course,
• 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
• NEW. Statistical assessment of the quality of the kinetics created using the coefficient of determination,
• saving results into database.

The video tutorial FK Tutorial model creation  demonstrates some basic steps of kinetics evaluation.

Installation

Requirements: CPU: Intel Pentium 1200 MHz and faster, Memory: 512 MB, Disk space: 50 MB, CD-ROM: present
                       OS: MS Windows  7, 8, 10, 11 

ATTENTION!

​1. When installing ARKS FK under Windows 7 and higher we strongly recommend to use the default path
    C:\Users\[username]\CISP\ARKS FK

2. When installing  TSS-ARKS applications one can meet the problem with Anti-virus tools you use.
Enigma Protector - one  of   the world  leaders in this     area) which sometimes causes alarm because anty-virus tools cannot look  inside the protected code. As a result the application will be blocked.  To avoid such problem ask your IT service to exclude  Users\[username]\CISP folder from virus  check. Some of them may suspect that TSS-ARKS programs are hazardous ones. Please don't worry. This  may happen due to new powerful protection system (provided by  the

    CISP guarantees that TSS-ARKS is 100% clean, which means its applications do not contain any form
    of malware, including but not limited to: spyware, viruses, trojans and backdoor.

Be aware - even if you are the licensed user of TSS or TSS-ARKS software with valid guarantee or maintenance when you upgrade ForK to ARKS FK  you will have to get new registration key. Please email us the request and don't forget to indicate your company and your name  

IMPORTANT! Be aware that on the expiration of the Warranty/maintenance Period the License on any TSS or TSS-ARKS application remains valid for the version last updated during maintenance Period. Therefore if your maintenance has expired you wouldn't be able to use new updates. If you nevertheless download the setup of new version and replace your working version with new one it won't work and you will lose working program! To avoid such situation check please whether you have valid maintenance before downloading any TSS-ARKS program. 

Download latest version of ARKS FK