DesK (Descriptive Kinetics)
 | Purpose of the program |  |
The Descriptive Kinetics (DesK) program is intended for solving the main problems of reaction's kinetics: - inverse task of chemical kinetics or kinetics evaluation - creation of a kinetic model of a chemical reaction on the basis of available sets of experimental data;
- direct task of chemical kinetics or simulation - simulation of a reaction's behavior on the basis of predefined mathematical model of a reaction, type of a reactor where this reaction proceeds, and conditions of the process.
| Loading data | |
DesK allows handling multi response data containing integral and/or derivative responses: heat, gas generation and concentrations of species. DesK provides direct access to experimental data stored in ADPro and TDPro databases for importing data. The possibility is also envisaged to paste responses from clipboard. | Storing data | |
DesK provides storage of 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, or kinetic model. DesK allows saving 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. | Type of kinetic models | |
DesK supports application of complex multi stage descriptive kinetic models that are based on concentrations as state variables and obey the generalized Law of Mass Action. Creation of a model is implemented by defining the stochiometric scheme of a reaction. No programming is required. | Type of reactor's models | |
A chemical reaction is considered to proceed in a continuous stirred tank reactor (CSTR) 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, inlets and outlet flows) can be defined as table functions on time;
- a reactor can have several multi component inlets. Composition of a mixture and its temperature can be defined separately for every inlet.
| Simulation module | |
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;
- loading conditions from database or defining original conditions;
- loading existing responses and conditions;
- defining parameters of numerical integration method;
- viewing results of simulation in graphic and table form;
- saving simulated responses as pseudo experimental ones into the database.
| Estimation module | |
Estimation module provides 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;
- loading complete project;
- simultaneous processing of several data sets obtained under different conditions and/or by using different experimental methods;
- editing data;
- applying set of simplified methods for obtaining preliminary estimates of parameters;
- 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;
- saving results into database.
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