Introduction

Let’s go straight to the point! Asali main features are:

  • Estimation of thermodynamic/transport properties of ideal gas mixture
  • Regression of thermodynamic/transport properties of ideal gas mixture
  • Evaluation of thermodynamic equilibrium of ideal gas mixture
  • Estimation of vacuum properties based of gas kinetic theory
  • Estimation of pressure drops in chemical reactors
  • Conversion of CHEMKIN input files into Cantera file.
  • Insert new species in CHEMKIN transport and thermodynamic properties files.

If you are interested in more details regarding models implemented in Asali have a look at the following paragraph; if not, jump to section number 2 for the installation instructions.

Thermodynamic/Transport properties

The thermodynamic and transport properties evaluated by Asali are:

  • Thermal conductivity
  • Viscosity
  • Binary and mixture diffusivity
  • Enthalpy
  • Entropy
  • Specific heat at constant pressure
  • Density
  • Molecular weight

Asali can be considered as a powerful user-friendly interface of Cantera, thus all the transport and thermodynamic properties are estimated following the approach implemented in Cantera. The transport properties are evaluated with the standard gas kinetic theory (Curtiss, Charles F., and Joseph O. Hirschfelder. “Transport properties of multicomponent gas mixtures.” The Journal of Chemical Physics 17.6 (1949): 550-555.). The thermodynamic properties of each species are based on the NASA parameters and calculated according to the approach proposed by Gordon and McBride (Gordon, S., and B. J. McBride. “Technical Report SP-273.” NASA Special Publication (1971)). Moreover, thermodynamic properties of the gaseous mixture are estimated by applying the Gibbs theorem.

Regression

This feature of Asali applies a least square fit to derive easy-to-handle functions of thermodynamic/transport properties. In particular, Asali estimates the thermodynamic/transport properties by using Cantera and derives power law, linear or logarithmic functions describing these properties as a function of temperature.

Thermodynamic equilibrium

Cantera calculates also the thermodynamic equilibrium of ideal gas mixtures. Therefore, Asali exploits this feature to evaluate the equilibrium at constant temperature or at constant pressure. For more information have a look at Cantera user’s guide.

Vacuum properties

The vacuum properties estimated by Asali are:

  • Knudsen number
  • Mean gas velocity
  • Mean free path length
  • Diffusivity

These properties are estimated according to the standard gas kinetic theory (Curtiss, Charles F., and Joseph O. Hirschfelder. “Transport properties of multicomponent gas mixtures.” The Journal of Chemical Physics 17.6 (1949): 550-555.). In particular, the diffusivity value is estimated considering both the viscous regime and the rarefied regime according to the Knudsen number.

Pressure drops

This feature of Asali allows to estimate pressure drops in tubular, honeycomb (both according to Bird R. B. et al. (1960)) and packed bed reactors (according to Ergun S. et al. (1949)).

CHEMKIN file handler

This feature of Asali allows to handle CHEMKIN input files to add new species and to convert them into the more usable Cantera format.