The software represents an implementation of the Gibbs free energy minimization method [1, 2] to derive the equilibrium composition for reacting systems. Fugacity coefficients are calculated by Soave-Redlich-Kwong equation of state [3]. Acentric factors and critical properties are obtained from [2] and Gibbs free energy of formation data from [4].
Details will be added.
If the requirements (provided in requirements.txt) are fulfilled the Python-file can be executed and a comparison of the simulated chemical equilibrium with data provided in [1] is shown graphically.
Contact: https://www.uni-ulm.de/en/nawi/ciw/members/overview/guettel/
Theresa Kunz and Robert Güttel, Institute of Chemical Engineering, Ulm University, Germany
MIT
The current state is that the implementation is being validated for methanation (hydrogenation of CO2 into CH4) with data provided in [1].
[1] J. Gao, Y. Wang, Y. Ping, D. Hu, G. Xu, F. Gu and F. Su, RSC Adv. 2 (2012) 2358-2368. doi:10.1039/c2ra00632d
[2] R.H. Perry (Ed.), Perry's chemical engineers' handbook, 7th ed., McGraw-Hill, Montréal, 1997.
[3] G. Soave, Chem. Eng. Sci. 27 (1972) 1197–1203. doi: 10.1016/0009-2509(72)80096-4.
[4] T.C. Allison, NIST-JANAF Thermochemical Tables - SRD 13, 2013 (accessed 16 November 2022). doi: 10.18434/T42S31