Kintech Lab - Intagrated Tools for Inventive Solutions

Khimera is used to calculate the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and gas-solid phases boundary. 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.

Khimera ideally fits the needs of multi scale modeling providing the link between fundamental molecular properties of individual molecules and meso-scale ensemble averaged characteristics of the reactive medium: thermodynamic and transport properties as well as rates of chemical reactions. All the models can use the results of quantum-chemical simulations as an input, thus providing the possibility to recover properties without any experimental input from user side.

Kintech Database features

Fundamental models for calculation of rates of elementary processes in gases, plasma and gas-solid interface

The fundamental models, implemented in Khimera software, allow one to calculate the kinetic parameters of elementary processes in gases, plasma and at gas-solid interface from the data on the molecular structures and properties. The models are available for the following classes and sub-classes of chemical reactions:
Chemistry of Heavy Particles
  • Direct bimolecular reactions
  • Bimolecular reactions via long-lived intermediate complexes
  • Multi-channel unimolecular reactions
  • Dissociation of diatomic molecules
  • Ion-molecular reactions
Surface Processes
  • Gas-surface reactions
  • Surface reactions
  • Surface diffusion
Electron-Molecular Reaction
  • Elastic electron-molecule scattering
  • Electronic excitation by electron impact
  • Ionization by electron impact
  • Electron-ion recombination
Vibrational Energy Transfer
  • VT and VV energy exchange
  • VRT and VVR energy exchange
Photochemical Reactions and Electronic Energy Transfer
  • Photoexcitation of diatomic molecules
  • Photodissociation of diatomic molecules
  • Dissociative electronic energy transfer
  • Predissociation of diatomic molecules
  • Inelastic atomic collisions
Reactions in non-polar solvents
  • Diffusion coefficients
  • Unimolecular reactions of neutral molecules
  • Bimolecular reactions of neutral molecules
  • Fluorescence quenching and excitation transfer
Reactions in polar solvents
  • Bimolecular reactions of neutral molecules
  • Charge transfer
  • Reaction between ions
  • Ion recombination

Fundamental models for calculation of thermodynamic and transport properties of gases and plasma

The fundamental models, implemented in frame of Khimera software, allow one to calculate the thermodynamic properties of individual substances in gas phase and transport properties of multi-component reacting gases and plasma from the data on molecular structures and properties.
Thermodynamic properties of pure substances in gas phase
The parameters of substance molecular structure are used to calculate:

  • Specific heat
  • Enthalpy of formation
  • Entropy
The independent sets of models are implemented for:

  • Di-atomic molecules
  • Poly-atomic molecules, including internal rotations
  • Atoms with account for electronically excited states
Multicomponent Reactive Gas Transport Properties
The Chapman-Enskog method is used to calculate transport properties of reactive gas mixture. The choice of model (Lennard-Jones, HFD-B, Stockmayer, Buckingham-Corner, Born-Mayer) or ab initio interaction potentials is available. The following properties are calculated:

  • Viscosity of mixture
  • Thermal conductivity (translational, internal, reaction, efficient)
  • Binary diffusion and thermo-diffusion coefficients

Post-processing and visualization

All the properties are calculated as function of temperature, gas pressure, gas composition, electron energy and stored in tabular form. Tabular data are used for:

  • Export into Excel and Origin readable text files
  • Built-in plots for calculated dependences of properties on temperature, gas pressure, gas composition, electron energy, etc.
  • Fitting of the calculated dependences of properties to widely used approximations:
    • NASA and IVTAN polynomials for thermodynamic functions
    • Arrhenius, Lindeman, Troe, SRI approximations for reaction rate constants

Integration with Kintech Lab and third-party software

To accelerate the collection of input data for running the models, Khimera is integrated with a set of Kitech Lab and third-party software:

  • Automatically download molecular properties of species from KintechDB database and fill in corresponding model parameters in Khimera GUI
  • Automatically parse results of the quantum-chemical simulations with widely used QC codes (Gaussian, GAMESS, ADF, Jaguar) and fill in corresponding model parameters in Khimera GUI
  • Store the calculated approximations of the thermodynamic function and rate constants (NASA and IVTAN polynomials, Arrhenius, Lindeman, Troe, SRI approximations) into KintechDB database and export into Chemical Workbench software

Khimera Apllications Library


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