Simulation of packed bed reactors using lattice Boltzmann methods

Lattice Boltzmann (LB) methods are used to simulate hydrodynamics, reaction and subsequent mass transfer in a disordered packed bed of catalyst particles at sub-pore length-scales. In contrast to previous studies, a variety of modifications are introduced in the LB method enabling particle Pe   numbers up to 108108, and hence realistic values of diffusivity, to be accessed. These include decoupling the hydrodynamics from mass transfer and the use of a rest fraction in the LB formulation of mass transfer. In addition the mass transfer simulations are modified to permit spatially varying values of diffusivity, essential to differentiate between intra- and inter-particle diffusivity (DintraDintra and DinterDinter, respectively). The simulation method is applied to both a disordered and ordered 2D packing for a range of Pe (15.6–1557.8) and Re   (0.16–1.56) numbers, as well as various ratios of Dintra/DinterDintra/Dinter (0–1), whilst simulating an esterfication reaction catalyzed by an ion-exchange resin. The value of DintraDintra is found to have limited effect, whilst reducing Pe   number results in a considerable increase in overall conversion. The simulation method is then applied to a 3D lattice for which experimental conversion data is available. This experimental data is straddled by the simulation case of Dintra=0Dintra=0 and Dintra=DinterDintra=Dinter, as expected.