Kintech Lab - Intagrated Tools for Inventive Solutions

Chemical WorkBench is a software for kinetic mechanism analysis and device/reactor scale kinetic modeling of processes in gases, plasma and at the gas-solid interfaces. The primary users are researchers and engineers, involved into kinetic models development as well as thermodynamic and kinetic modeling for chemical engineering, combustion, catalysis, metallurgy and microelectronics areas.

Chemical Workbench 4.0

Conceptual design of industrial processes

Wide range of target industries

  • General chemical kinetics and thermodynamics
  • High-temperature chemistry
  • Power generation
  • Propulsion and transportation
  • Catalysis and chemical engineering
  • Thin films growth for microelectronics
  • Waste treatment and recovering
  • Plasma light sources and plasma chemistry
  • Education

Equivalent reactors network builder

The chemical Workbench exploits the sequential in time and space organization of most industrial processes to build equivalent reactors networks (ERNs). Simplified description of hydrodynamics (0D and 1D models) of every stage makes feasible simulation with detailed chemical kinetic mechanisms and allow to concentrate on exploration of chemistry effects on process performance.

  • Building of equivalent reactor networks (ERN)
  • Recycling inside of the ERN
  • Automatic data transfer and transformation between reactors in ERN (e.g. from gas-phase to plasma-chemical model, gas-phase to surface-chemistry models)

Rich library of reactor models for chemical kinetic mechanism validation

  • Thermodynamic Models (a set of models for calculating the thermodynamic properties of multicomponent multi-phase mixture)
  • Gas-Phase Kinetic Models (closed batch, plug flow and well-stirred reactor models for general gas-phase kinetic modeling)
  • Flame models (Premixed laminar flame is a 1D model for calculation of laminar flame front velocity and structure, Counter-flow laminar flame is 1D model for calculation of structure of laminar diffusion flame)
  • Heterogeneous Kinetic Models (a set of models for surface chemistry modeling in batch, plug flow and well-stirred reactors)
  • Non-Equilibrium Plasma Models (A set of comprehensive models for non-equilibrium plasma process. Along with thermal kinetic processes, the models take into account electron energy distribution function derived from the Boltzmann equitation, as well as equation for external circuit to model real electric discharges).
  • Detonation Model (Model for estimating of wave parameters and modeling of advanced propulsion systems)
  • Separators and Mixers (Various tools to control reactor's streams, and a membrane reactor model for calculating separation characteristic of membrane unit)

User-defined reaction rate equations

  • Built-in script language
  • Access to all process variables (species concentrations, temperature, pressure, mixture properties, mixture thermodynamic functions)

Post-processing and visualization

  • Automatic extraction of process parameters for comparison with experimental data (induction time, reaction time, laminar flame speed)
  • Import of external experimental results: ignition delay time and reaction time, laminar flame speed, temperature and species profiles
  • User-defined operations with simulation results for advanced post-processing
  • Plot pre-setup and automatic update at recalculations
  • Export of tables into Excel and Origin readable formats
  • Export of plots into image files

Integration with Kintech Lab and third-party software

  • Load kinetic mechanisms from KintechDB database, save kinetic mechanisms into KintechDB
  • Kinetic mechanism import and export in CHEMKIN® Gas-Phase Kinetic mechanism format: full support
  • Automatic run of the Khimera from Chemical Workbench GUI for mechanism improvement study
  • Automatic load of thermodynamic properties of substances from KintechDB when entering

Computational performance

  • Automatic parametric runs for process optimization
  • Multi-core CPU support for parallel parametric runs
Chemical Workbench features

Chemical kinetics mechanism analysis

Rich library of reactor models for chemical kinetic mechanism validation

The reactor models library covers general chemical kinetics, combustion, non-equilibrium plasma and heterogeneous reactions at the gas-solid interfaces, which correspond to a standard design experiments for investigation of the kinetic characteristics of the processes under consideration.
General chemical kinetics and Combustion models
  • Adiabatic and isothermal batch reactors for modeling shock-tube and Rapid Compression Machine (RCM) experiments
  • Adiabatic and iso-thermal plug flow reactors for modeling flow reactor experiments
  • Adiabatic and iso-thermal well-stirred reactor models for modeling Jet-Stirred Reactor (JSR) experiments
  • Laminar premixed flame for modeling burner-stabilized and freely propagating laminar flame experiments
  • Laminar counter-flow flame for modeling counter-flow diffusion flame experiments
  • Zeldovich-Neumann-Doering detonation wave model
Non-equilibrium plasma models
  • 0D Gas Phase and Heterogeneous Models
  • 1D cylindrical geometry Gas Phase and Heterogeneous models
User-defined reaction rate equations
  • Built-in script language
  • Access to all process variables (species concentrations, temperature, pressure, mixture properties, mixture thermodynamic functions)

Sensitivity analysis of chemical kinetic mechanisms

Sensitivity analysis models allow to determine the reactions, which have the largest influence on results of simulations. This sets the basis for mechanism refinement and improvement.

  • Differential sensitivity analysis based on adiabatic and isothermal batch reactor models
  • Global sensitivity analysis based on adiabatic and isothermal batch reactor models
  • Global sensitivity analysis based on laminar premixed flame reactor model
  • local and remote access to the database through the internet

Post-processing and visualization

  • Automatic extraction of process parameters for comparison with experimental data (induction time, reaction time, laminar flame speed)
  • Import of external experimental results: ignition delay time and reaction time, laminar flame speed, temperature and species profiles
  • User-defined operations with simulation results for advanced post-processing
  • Plot pre-setup and automatic update at recalculations
  • Export of tables into Excel and Origin readable formats
  • Export of plots into image files

Integration with Kintech Lab and third-party software

  • Load kinetic mechanisms from KintechDB database, save kinetic mechanisms into KintechDB
  • Kinetic mechanism import and export in CHEMKIN® Gas-Phase Kinetic mechanism format: full support
  • Automatic run of the Khimera from Chemical Workbench GUI for mechanism improvement study
  • Automatic load of thermodynamic properties of substances from KintechDB when entering

Computational performance

  • Multi-core CPU support for parallel parametric runs
Chemical Workbench 4.0

Chemical Workbench library

Chemical Workbench Documentation and tutorials

Chemical Workbench literature will be placed here soon.

Explore the problems, solved with Chemical Workbench

Chemical Workbench literature will be placed here soon.


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