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Equilibrium modelling of sulfur vapours (S2 - S8)
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README.md

Sulfur equilibrium models

DOI

Equilibrium modelling for sulfur vapours, with data from ab initio calculations. The data required for modelling is provided in JSON files under data/. Raw data from ab initio calculations is available with DOI:10.6084/m9.figshare.1566812.

The accompanying academic paper has accepted to Chemical Science and assigned the DOI:10.1039/C5SC03088A. Chemical Science is publishing the article with Open Acess; alternatively a pre-print is available (arXiv:1509.00722).

Usage

  • The core functions are implemented as a Python library in the sulfur folder.

  • Energy and frequency data from density functional theory (DFT) calculations is stored in ASE databases in JSON format in the data directory.

  • Scripts in the scripts folder can be used to explore the model:

    • scripts/plots.py generates all the plots in the academic paper from the .json data files.
    • frequency_table.py writes a summary table of all the frequency data to standard output.
    • scripts/gen_sulfur_db.py is the script used to generate .json data files from the collected ab initio data (to be made available separately with DOI:10.6084/m9.figshare.1566812)

Requirements

  • Python 2.7

  • Atomic Simulation Environment (ASE). https://wiki.fysik.dtu.dk/ase/index.html

    • Tested with version 3.8.1
    • At the time of writing, the development version 3.9.x is not compatible due to problems with the JSON database features

Citations

  • The accompanying paper: Jackson, A. J., Tiana, D. and Walsh, A., "A universal chemical potential for sulfur vapours", Chem. Sci. (2015)

  • The data files data/S2.dat and data/S8.dat contain data from Chase, M. W. J. NIST-JANAF Thermochemical Tables, Fourth Edition. J. Phys. Chem. Ref. Data, Monogr. 9, 1-1951 (1998). They are also used in http://github.com/WMD-Bath/CZTS-model

License

Use at your own risk. This work is licensed under the GNU Public License, version 3.

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