Running the code

Before running the code, please check Requirements, for the necessary python packages required to run the code. To run this program following files are required:

  • chem_parse.py
  • data_process.py
  • mini.py
  • plot_hv.py
  • pythormoread.py
  • rf.py
  • species_search.py
  • stoichiometric_coeff_matrix_generator.py

MINICHEM uses following input file.

Input file:

  • thermo_chemical_database.txt

The code generates following output files.

Output files:

  • iom.txt: Gives the released mole, RF, and details about considered and released species.
  • released_sp.txt: Gives the released species mole
  • released_mole_el.txt: element wise result of the released mole.

Defining input inventory

The input inventory can be specified by modifying the input1 list in minichemp.py. Each list input element should be specified as string starting with its the mole number followed by the element name.

For example,

Defining temperature, pressure, volume parameters

For each case ((T, P) or (T, V)), the temperature (in K), P (in bars) and V (in \(m^3\)) needs to specified, even if one of these parameter is redundant.

Method

MINICHEM can calculate (T, P) or (T, V) chemical equilibrium using two method: 1. Quadratic gradient descent minimising method 2. Sequential Quadratic Programming

For this, there are two switch provided named method and switch - The valid value for the method is SLSQP or MINI (which calculates chemical equilibrium using Quadratic gradient descent minimising method) - The valid value for the switch is TP or TV.

Trace

By default the value of trace is set to \(10^{-25}\).