Codes implementing PFR and PaSR models as part of the project:

"An Open-Source Framework for the Computational Analysis and Design of 
Autothermal Chemical Processes"

Prepared by:

- Aziz D. Ilgun, Graduate Student,
  Department of Mechanical Engineering, Iowa State University.

- Shankar Subramaniam, Full Professor, 
  Department of Mechanical Engineering, Iowa State University.

- Alberto Passalacqua, Associate Professor, 
  Department of Mechanical Engineering, Iowa State University.

Acknowledgment
--------------

This material is based upon work supported by the U.S. Department of Energy’s 
Office of Energy Efficiency and Renewable Energy (EERE) under the Advanced 
Manufacturing Office (AMO), Emerging Research Initiative Award Number 
DE-EE0008326.

Disclaimer
----------

This software was prepared as an account of work sponsored by an agency of the 
United States Government. Neither the United States Government nor any agency 
thereof, nor any of its employees, makes any warranty, express or implied, or 
assumes any legal liability or responsibility for the accuracy, completeness, 
or usefulness of any information, apparatus, product, or process disclosed, 
or represents that its use would not infringe privately owned rights. 
Reference herein to any specific commercial product, process, or service by 
trade name, trademark, manufacturer, or otherwise does not necessarily 
constitute or imply its endorsement, recommendation, or favoring by the 
United States Government or any agency thereof.  The views and opinions of 
authors expressed herein do not necessarily state or reflect those of the 
United States Government or any agency thereof.

Purpose
-------

Zero-dimenisonal flow reactor solvers for the evolution of mass fractions and 
temperature inside a flow reactor. 

Simulation methods
------------------
Two approaches have been adopted:

	1. Perfectly mixed reactor (represeted by Plug Flow Reactor)
	2. In the presecense of molecular mixing effects (Mixing effects are 
     accounted via Partially Stirred Reactor (PaSR) Model)

Installation
------------

    Requirements 
    ------------
      - Sundials software for the solution of ordinary differential equations. 
        (Download: https://computing.llnl.gov/projects/sundials/sundials-software)

      - Installation steps of Sundials can be found in 
        https://scikits-odes.readthedocs.io/en/stable/installation.html#requirements-before-install
		
Python packages 
---------------

The main scripts are developed via Python - 3.6.9 and run with gcc compiler of 
version 8.4.0 on a linux machine. 
The python packages used in the simulations are maintained via open-source 
package management system "miniconda". Installation instructions for conda can 
be found on GitHub at https://github.com/conda/conda

The dependencies for the conda environment are:

  - python=3.6
  - cantera
  - scikits.odes
  - spyder
  - matplotlib
  - pandas
  - parallel
  - openpyxl 

Alternatively, the identical environment that was used in the simulations can 
be created for any operating system by using the provided spec-file.txt via:

On command line prompt :
  conda create --name myenv --file spec-file.txt

That commang will install all the required python packages that were used in the 
simulations with the corresponding versions. Once the installation of Sundials 
and conda along with its environment are done, scipts can be run on the command 
line after activating created conda environment:

conda activate myenv

Running the scripts
-------------------

When conda environment activated the scripts can be run by simple writing the 
name of the *.py file followed by ./ 

Usage
-----

By default, in PaSR solver the mixing time scale (represented by tau_m in the 
script) is set to 0.1.