by jasper » 05 November 2018, 08:46
The process type suggests that, as the concentration of CO2 is used in the kinetics, electrolyte thermodynamics should be used for an accurate description. However, the article itself states that SRK is used.
Modelling of the CSTR seems fairly straight forward, using e.g. Excel, Matlab or Scilab and a simple equation solver to solve for the reaction extents for which the reaction rates match the kinetic expression.
Modelling of the Gibbs reactor requires inclusion of a Gibbs term for carbon. The remaining terms can simply be obtained from G = H - T * S where H = enthalpyF and S is entropyF. Also this can be done in Excel, Matlab or Scilab, using a multi-dimensional minimization (e.g. modify reaction extents so that total Gibbs energy is minimized).