DesK

Purpose of the program 

The DesK (Descriptive Kinetics) software is intended for creation of complex multi-stage descriptive concentration-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, semi-BATCH and continuous stirred (CSTR) 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 convenient project-oriented interface facilitates DesK application.

DesK 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.

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, TDPro or RCPro databases for importing data. The possibility is also envisaged to paste responses from clipboard.

Storing data

DesK 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.

DesK 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.

Physical properties

Desk supports two sources of physical properties necessary for simulation:

• The simplified built-in database that is replenished by the User. The additive rules are applied for calculation of properties of multi-component mixtures
• The MIXTURE software capable of accurate calculation of properties of non-ideal multi-component mixtures

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.

Reactor’s model

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 tabular 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.
• 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 either by using the equilibrium data for every species or calculating 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; the unique feature supported by DesK is generation of the lists of key species. The key species denote the minimal set of species which concentrations must be measured in order to provide the uniqueness of a kinetic model. Information provided by this unique procedure allows a researcher more realistic estimate of the problem which is to be solved
• 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;
• 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

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

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

Requirements:

CPU: Intel Pentium 1200 MHz and faster

Memory: 512 MB

Disk space: 50 MB

CD-ROM: present

OS: MS Windows 2000, XP, VISTA, 7