Computation of Gaseous Chemical Equilibrium of Reforming Reaction Using Numerical Methods

In most chemical processes quantitative determination of chemical species is of significant importance. The phase equilibrium modeling for multi-component systems is essential in the design, operation, optimization and control of separation schemes. Phase equilibrium calculations are usually executed in process simulators of the chemical, petroleum, petrochemical, pharmaceutical and other process industries where separation units are the core of process performance. Hence, these calculations must be performed reliably and efficiently, to avoid uncertainties and errors in process design. While molecular weights, specific heats and heat quantity of gaseous systems is a function of species concentration, knowing chemical composition in computation of heat transferred and total pressure of gaseous systems is important in chemical process control. In the past decades computational methods of chemical compositions has been investigated. In the presents study two general approach for computation of chemical composition including equilibrium methods and minimum Gibbs free energy methods has been discussed. Lagrange multiplier method as an optimization method has been used for chemical equilibrium calculation of methane reforming and change in reacting species composition has been obtained as a function of temperature. Results of computation shown as the reaction temperature increase from 800 to 1200, the amount of H2 and CO2 increased. This is due to the nature of the endothermic reactions and the selectivity of H2 and CO2 as final products at high temperature.