Chemical Workbench is an integrated software package for constructing kinetic mechanisms and a for the conceptual design of physical and chemical processes and devices based on them, as well as the analysis of chemical mechanisms. The main users are researchers and engineers developing technologies based on physicochemical transformations for energy, chemical technology, metallurgy, microelectronics and ecology
Multicomp features
Purpose of Multicomp code
- The code is aimed for development of new composite materials with polymer matrix
- The code is specially developed for high-performance materials screening using supercomputer resources
- The code can predict the following materials properties:
- structural
- mechanical
- Waste treatment and recovering
- transport
Advantages of Multicomp code
- Advanced simulation modules for generation of nanocomposite structures
- Integration of simulation models of nanocomposites at micro-meso- and macro scale
- Scientific workflow system for automatic calculations
- Client-server architecture for deployment on high-performance computer resources
- Open architecture: possibility to add, modify and replace simulation modules without developer support
- Flexibility in adaptation and configuration
- Convenient graphical user’s interface
- 1D-2D-3D-visualization of calculation results
Calculated physical properties
Structural properties
- Radial distribution function
- Structural factor S(q) (X-ray, neutron)
- Porosity
- Clusterization and percolation
- Topology of polymer network
- Distribution of stresses in nanocomposite
- Stress-strain curves
- Elastic constants, Young’s modulus, Poisson ratio
- Dynamic factor
- Temperature dependence of density, glass temperature Tg
- Thermal expansion coefficient
- Thermal conductivity
- Diffusion coefficients for small molecules (O2,N2,CO,CO2,NH4,He, Ar)
Request
If you are interested in Multicomp package, please contact info@kintechlab.com
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 library
Chemical Workbench Documentation and tutorials
Chemical Workbench documentation will be placed here soon.
Explore the problems, solved with Chemical Workbench
Chemical Workbench literature will be placed here soon.
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