golsun / GPS

CNF'16: "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms"

GPS

Global Pathway Selection (GPS) is an algorithm to effectively generates reduced (skeletal) chemistry mechanisms, which speeds up simulations and can be used as a systematic analytics tool to extract insights from complex reacting system.

How to install

This repo is developed with Python 2.7 and based on many packages. The easiest way is to install them with the Anaconda and Pip.

• You can simply set up the environment by typing conda env create -f env.yml in Anaconda Prompt
• Or, please use the following commands in Anaconda Prompt to set up the environment step-by-step.

    conda create -n gps python=2.7
    conda activate gps
    conda install -c cantera cantera
    conda install -c anaconda pyqt=4.11.4
    conda install -c anaconda networkx=1.10
    pip install matplotlib, scipy

How to use

• firstly activate the anaconda environment you created conda activate gps
• then GPS can be started by python GPS.py
• you can also plot flux graph with python plot_flux_graph.py

for more detailed tutorial, please see Tutorial_v1.0.0.pdf. The following interface should show up:

How to cite

To improve the accuracy of reduced mechanisms, GPS considers all-generation relation between species, and minimizes the risk of broken pathway or dead-end issue. This algorithm is developed by Prof. Wenting Sun's group at Georgia Tech [link]

• X. Gao, S. Yang, W. Sun, "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms", Combustion and Flame, 167 (2016) 238–247 [link]
• X. Gao, X. Gou, W. Sun, "Global Pathway Analysis: a hierarchical framework to understand complex chemical kinetics", Combustion Theory and Modelling, 2018 pp.1-23. [link]

Related publication

• Gao, X., Gou, X. and Sun, W., 2018. Global Pathway Analysis: a hierarchical framework to understand complex chemical kinetics. Combustion Theory and Modelling, pp.1-23.
• X. Gao, W. Sun, Using Global Pathway Selection Method to Understand Chemical Kinetics, 55th AIAA Aerospace Sciences Meeting, (2017) AIAA 2017-0836.
• X. Gao, W. Sun, Global Pathway Analysis of the Autoignition and Extinction of Aromatic/Alkane mixture, 53rd AIAA/SAE/ASEE Joint Propulsion Conference, Atlanta, Georgia, 2017.
• S. Yang, X. Gao, W. Sun, Global Pathway Analysis of the Extinction and Re-ignition of a Turbulent Non-Premixed Flame, 53rd AIAA/SAE/ASEE Joint Propulsion Conference, Atlanta, Georgia, 2017.