Cantera Atmospheric Coupling Documentation

In this repository is all the code I have used to test and develop my couplings of atmospheric chemistry to Cantera. All saved or stored results for studies can be found in the study directory.

Getting Started

The easiest way to repeat or use my analyses is to install this package with

pip install -e .

from the github repository.

Verifications

All verifications can be run with verify_*. The outputs for these commands default to ./cac/data/verification.

• Box model: verify_box_model
• Atmospheric model verify_atmosphere
• Combustor model verify_combustor

Tools

A set of tools was developed in the process to perform these analyses, namely extractor and merger commands.

• extractor: This converts a model extracted from the Master Chemical Mechanisms as a *.fac file to a *.yaml for use in Cantera.
• merger: This merges any number of models based on the smiles and inchi fields in each species element.

Simulation

The setup simulation in its latest state can be run with the combustor command.

Usage: combustor [OPTIONS]

Options:
  --equiv_ratio FLOAT  Equivalence ratio for the fuel
  --nsteps INTEGER     The number of steps to take between records
  --farnesane FLOAT    Farnesane blend percentage
  --sulfur FLOAT       Sulfur amount in mole fraction
  --outdir TEXT        Output directory for data
  --help               Show this message and exit.