Surface reaction rate data pertaining to heterogeneously catalyzed gas-phase combustion systems at different flow velocities

To obtain the solution of the surface reaction rate problem, numerical simulations are performed using fluid mechanics. The problem is solved using structured meshes. The mesh is refined in the computational domains of the catalytically active layers. A mesh independence study is carried out. The solution is independent of the mesh resolution. Numerical simulations are performed within ANSYS FLUENT. Boundary conditions are specified and physical properties are defined for the fluids, solids, and mixtures. Physical properties depend on temperature and composition. A piecewise-polynomial function is specified for the temperature dependence. To define composition-dependent properties for the mixtures, the mass-weighted-mixing-law is applied. The mathematical formalism developed to describe transport phenomena and chemical kinetics is implemented into ANSYS FLUENT. The computer code and its usage are fully documented. More specifically, ANSYS FLUENT is applied to define the terms in the equations relating to conservation, thermodynamics, chemical production rates, and equation of state, and then combine the results to define the problem involving surface chemistry. To describe the surface reaction mechanisms in symbolic form, the following information is required, including the thermochemical properties of surface species in the surface phases, names of the surface species, site densities, names of all surface phases, Arrhenius rate coefficients, reaction descriptions, and any optional coverage parameters.
Contributor: Junjie Chen, E-mail address: [e-mail], ORCID: 0000-0002-5022-6863, Department of Energy and Power Engineering, School of Mechanical and Power Engineering, Henan Polytechnic University, 2000 Century Avenue, Jiaozuo, Henan, 454000, P.R. China