A physico-chemical algorithm to calculate the thermochemical properties of a stationary chemical reactor is presented. The reactor is considered either as a set of closed systems or as elements of a continuous system. The reactor conditions then are simulated by the timely invariant steady state properties of the volume elements.
The extent of the global chemical reaction is followed by the overall reaction rate. Other properties for the reactor volume elements are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the kinetically constrained multi-component system and takes into account the heat exchange between the reaction system and its surroundings. The stationary state within each volume element requires constant heat flow at the fixed reactor position and constant values of the thermodynamic quantities such as Entropy and Gibbs free energy for the element itself. The proposed algorithm pursues to satisfy both the overall reaction rate and the thermodynamic requirements of the stationary state, resulting with a sequence of calculated, intermediate reactor ‘states’. The method has been used to compute temperature, velocity and composition profiles in a tubular high-temperature flame reactor, which is used in titanium dioxide production.