A molecular collision based Lattice Boltzmann method for simulation of homogeneous and heterogeneous reactions

Lattice Boltzmann Methods for Industrial Applications

“…There are four types of numerical models to address chemical reactions: (1) macroscopic, (2) mesoscopic, (3) microscopic, and (4) multiscale. 87 The atom−atom or molecule−molecule interaction come under microscopic approach (molecular dynamics), which is very computationally costly for hydrodynamics. The macroscopic numerical approaches include techniques such as FDM, FVM, and FEM, which are well-known to solve fluid flow.…”

“…However, these methods are not very efficient with regard to solving reactive flows, because, in reactive flows, there are complex boundary conditions that these models cannot take into account to address the complexity of fluid/solid interfaces, and these models are a continuum approach that overlooks the microscopic features of the fluid/solid interfaces. 87 We have already discussed that LBM is a kinetic approach and can solve flow at the micro/meso level and can be extended to describe the hydrodynamic description of the flow system. Because of its kinetic nature, it can naturally address the complex boundary conditions and interfacial phenomena.…”

“…where τ f is the relaxation time for flow field. The LBE for concentration 87,229 (which is a scalar quantity obeying the advection-diffusion equation) can be written as…”

“…Shu and Yang 86 presented the direct numerical simulation (DNS) of bubble dynamics using MRT LBM. Abdollahzadeh et al 87 recently developed a BGK-LBM considering molecular collision to simulate homogeneous and heterogeneous chemical reactions. Benamour et al 88 also very recently combined the volume penalization method with BGK-LBM to simulate fluid−structure interaction.…”

Analytical and computational study of cascade reaction processes in catalytic fibrous membranes

“…Most work in this area considers the movement by diffusion only [11][12][13][14]. Studies which take into account external flow include Brownian dynamics simulations for spherical catalyst geometries [15,16], 2D simulations with reacting boundaries [17,18] or microchannels with obstacles [19].…”