Chemical WorkBench — интегрированный программный комплекс для построения кинетических механизмов и концептуального программный комплекс концептуального дизайна физико-химических процессов и устройств на их основе, а также анализа химических механизмов. Основными пользователями являются исследователи и инженеры, разрабатывающие технологии, в основе которых лежат физико-химические превращения, для энергетики, химической технологии, металлургии, микроэлектроники и экологии.

Fluid Workbench features

Fluid Workbench highlights

Gas properties calculated by FWB

FWB permits to calculate following properties of gases:

  • Equilibrium composition, ni
  • Constant pressure heat capacity Cp(T,P)
  • Enthalpy H(T,P)
  • Entropy, S(T,P)
  • Viscosity coefficient μ(T,P)
  • Binary diffusion coefficients Dij(T,P) for all pairs of particles (i,j)
  • Thermal conductivity coefficient λ(T,P)
  • Electrical conductivity σ(T,P)
  • Absorption coefficient kabs(T,P)
  • Net Emission Coefficient εnet(T,P)
  • Radiative heat conductivity λrad
  • Refraction index
  • Radiation spectrum
Calculation can be done in suggestion of Local Thermodynamic Equilibrium (LTE) and for non-equilibrium composition provided by user.

Kintech Database

Kintech DB provides the information for calculation of thermodynamic properties, radiation and gas transport properties.

DB contains nessecary information for calculation of radiation characteristic: electronic levels structure and transitions probabilities for atoms and molecules. There are data for 30 atoms and 20 molecules. Calculation can be done for wide range of temperatures 300-40000 K and pressure 0.01 - 100 atm.

DB for transport properties calculation contains all necessary information for calculation transport properties: diffusion coefficient, viscosity, thermal conductivity, electrical conductivity. Calculation of transport properties can be performed in temperature range 300-30000 K and pressure 0.1- 300 atm.

DB of thermodynamic properties contains data (entropy, enthalpy, Gibss potential, heat capacity) for 4150 species in gas, liquid and condensed states in temperature range 300-20000K (or more for multicharged ions).

Set of models

There are four principal models used for calculation of properties:

  • Thermodynamic Equilibrium Reactor (TER) model. This model is used for calculation of chemical composition and thermodynamic function of media.
  • Frozen composition model is used for calculation of thermodynamic properties of non-equilibrium systems.
  • Transport module calculates following properties: viscosity, diffusion coefficients, thermal conductivity, electrical conductivity, heat capacity.
  • Optical module calculates absorption coefficient and refraction index.

Postprocessing

Modules of postprocessing permits to analyse and use obtained properties of gases, plasma for:

  • modeling of radiation spectrum;
  • calculate of radiation flux (Net Emission Coefficient) of gases, plasma;
  • calculated input of trapped radiation in thermal conduction flux (Rosseland heat conduction coefficient).

Descrition of models and approaches (download)

Description of used approaches for calculation of chemical composition, thermodynamic, thermophysical and optical properties of gases and plasma can be found in Video and Tutorials section, or by direct link to the document.


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