Entrained-Flow Coal Gasification Process Simulation with the Emphasis on Empirical Char Conversion Models Optimization Procedure

Computational fluid dynamics (CFD) modeling of an entrained-flow reactor is demonstrated and compared with experimental data. The study is focused on char conversion modeling and its impact on gasification simulation results. An innovative procedure of optimizing input data to empirical char conversion kinetic-diffusion model is investigated, based on the complex carbon burnout kinetic model for oxidation (CBK/E) and gasification (CBK/G). The kinetics of the CBK/G model is determined using the data from char gasification experiments in a drop tube reactor. CFD simulations are performed for the laboratory-scale entrained-flow reactor at Brigham Young University for the bituminous coal. A substantial impact of applied kinetic parameters on the in-reactor gas composition and char conversion factor was observed. The effect was most considerable for the reduction zone, where gasification reactions dominate, although a non-negligible impact could also be observed in the flame zone. Based on the quantitative assessment of the incorporated optimization procedure, its application allowed to obtain one of the lowest errors of CO, H2, CO2, and H2O axial distribution with respect to the experimental data. The maximum errors for these species were equal to 18.48, 7.95, 10.15, and 20.22%, respectively, whereas the average errors were equal to 4.82, 5.47, 4.72, and 9.58%, respectively.

On the mathematical model simplification using constant Lewis number – Impact assessment on heterogeneous char conversion process

Reactive systems in a thermochemical conversion domain are modelled considering N-specie, 1-energy and 2-mass conservation equations assuming negligible pressure gradient resulting in N+3 non-linear coupled PDE system with dependency on thermodynamic and transport properties. Typically, simplistic temperature-dependent polynomials are chosen for estimating thermal conductivity and specific heat, however, the estimation of mass diffusion coefficient (Di;mix) follows a complicated procedure involving kinetic theory culminating in Chapman-Enskog equation. This renders the solution computationally intensive. The complexity is simplified by assuming a constant Lewis (Le) number, a standard practice in the analytical solution for conventional reactive systems. In fixing Le, (Di;mix) is equated to thermal diffusivity (a ratio of thermodynamic properties) resulting in the specie and energy equation yielding a similar solution and collapse of N+3 system of simultaneous equations to 3 equations. The current article explores the validity and limitation of assuming constant Le in the simulation of char conversion process in air and steam. Results of char conversion are compared for fixed Le and D estimated with Chapman{Enskog expresion. The analysis suggests that Le remains invariant only under a severely restricted set of conditions. Fixing Le influences, the conversion process either over-/under-predicting the conversion time scales and the product gas composition.