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MULTICOMP is software package for multiscale modeling of polymer and nanocomposite systems.

Multicomp documents

Chemical Workbench 4.0

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
Mechanical properties

  • Distribution of stresses in nanocomposite
  • Stress-strain curves
  • Elastic constants, Young’s modulus, Poisson ratio
  • Dynamic factor
Thermophysical properties

  • Temperature dependence of density, glass temperature Tg
  • Thermal expansion coefficient
  • Thermal conductivity
Transport properties

  • Diffusion coefficients for small molecules (O2,N2,CO,CO2,NH4,He, Ar)


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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

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