Extending database

Since, the thermochemical database is fed via dictionary (dict_of_all_sp_grt), the thermochemical database can be easily modified by either providing NASA 9 polynomial in thermo_dict or directly providing chemical potentials to dict_of_all_sp_grt at specified temperature.

References

[Kenneth1956]

Kenneth Denbigh, 1956. The Principles of Chemical Equilibrium, with Applications in Chemistry and Chemical Engineering., \(4^{th}\) Edition. Cambridge University Press, Cambridge.

[Bertsekas2014]

Bertsekas, D. P., 2014. Constrained Optimization and Lagrange Multiplier Methods. Academic Press.

[Weisstein2020]

Weisstein, E. W., 2020. Lagrange Multiplier. http://mathworld.wolfram.com/LagrangeMultiplier.html.

[White1958]

White, W. B., Johnson, S. M., Dantzig, G. B., 1958. Chemical Equilibrium in Complex Mixtures. The Journal of Chemical Physics 28 (5), 751–755.

[McBride_and_Gordon1996a]

McBride, B. J., Gordon, S., 1996b. Computer Program for Calculation of Complex Chemical Equilibrium Compositions and Applications-II: User Manual and Program Description. Vol. 2. National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Program, Cleveland, Ohio, 44135.

[Eriksson1979]

Eriksson, G., 1979. An algorithm for the computation of aqueous multi-component, multiphase equilibria. Analytica Chimica Acta 112 (4), 375–383.

[Eriksson_and_Hack1990]

Eriksson, G., Hack, K., 1990. ChemSage—a computer program for the calculation of complex chemical equilibria. Metallurgical transactions B 21 (6), 1013–1023.

[Gunnar_Eriksson1971]

Gunnar Eriksson, 1971. Thermodynamic Studies of High Temperature Equilibria. III. SOLGAS, a Computer Program for Calculating the Composition and Heat Condition of an Equilibrium Mixture. Acta Chemica Scandinavica 25, 2651–2658.