Effect of Feed-Stream Configuration on Gas-Phase Chlorination Reactor Performance

Chlorination of hydrocarbons is an industrially important process used for the production of commercially viable environmentally friendly chemicals. The highly exothermic nature of these reactions necessitates a thorough study of reactor stability and product feasibility. Here, computational fluid dynamics (CFD) is used to analyze the performance of a coaxial right-cylindrical insulated reactor for different inlet flow configurations. Chlorination reactions involve a large number of radicals and other intermediates, and hence, direct simulations using traditional CFD techniques are difficult because of the stiff nature of the reaction scheme involved. A novel algorithm for reaction computation, in situ adaptive tabulation (ISAT), is used to obtain considerable computational gains. The joint probability density function (JPDF) transport equation for the scalars with closed terms for reaction is solved using a Monte Carlo particle algorithm in tandem with a finite-volume (FV) Reynolds-averaged Navier−Stokes (RANS) method. The particle method handles transport of 15 scalars along with enthalpy and feeds back mean field values of temperature and molecular weight that are used by the FV code to correct the flow for reaction. The scalar scatter plots conditioned on the mixture fraction are used to study the details of the kinetics in different reactor zones. Comparison of premixed and segregated inlets is done to determine reactor stability and product yield. Conclusions are then drawn about fundamental properties of the reactor and broad considerations for reactor design.