Reaction-Phase Equilibrium Analysis of CH4, CO, CO2, H2o, H2, C Ideal Mixtures in C, H, O Atom Space Using Gibbs Free Energy Global Minimization

Gibbs free energy minimization is employed to carry out thermodynamic equilibrium analysis studies of mixtures containing methane, carbon monoxide, carbon dioxide, water, and hydrogen ideal gases, and possibly solid carbon. The employed global minimization approach represents a general conceptual framework that allows reaction and phase equilibrium analysis to be simultaneously carried out in atom space, thus capturing in a unified manner the equilibrium behavior of a number of industrially important processes, such as methane reforming (steam, dry, energetically enhanced), methanation, and others. The obtained equilibrium results quantify in atom-mol space, the feasible region, as well as the carbon formation region and all species molar fractions normalized to the mixture’s total atom-moles, as a function of temperature and pressure.