(402e) Study of Adsorptive Reactor (AR): Dynamic Multi-Scale (Catalyst /Adsorbent/Reactor Scale) Modeling and Simulation

Hybrid configurations of coupling reaction systems with some form of separation systems substantially improve reactant conversion or product selectivity and, for reversible reactions, establish a more favorable reaction equilibrium than that which could be achieved under conventional reactor operation.

Catalyst-adsorbent configurations with fixed-bed columns can be employed as an Adsorptive Reactor (AR) for simultaneous reaction and separation. This study presents Dynamic Multi-Scale (Catalyst /Adsorbent/Reactor Scale) Adsorptive Reactor Modeling and Simulation. First, a single-catalyst pellet isothermal/non-isothermal dynamic and a single-adsorbent pellet isothermal/non -isothermal dynamic simulations are performed. Then, these pellets are coupled with an isothermal/non-isothermal dynamic packed-bed reactor model to form a hybrid multi-scale Adsorptive Reactor (AR) model. The catalyst/adsorbent pellets simulation is repeatedly carried out along the reactor bed length and is coupled with a reactor model that captures species transport/reaction along the reactor length. The velocity and speciesâ?? concentration profiles along the Adsorptive Reactor length are captured by momentum/species transport models accounting for convection/reaction /diffusion mechanisms. In the derivation of the modelâ??s equations, the Reynolds Transport Theorem was applied separately to each of the domains; the catalyst pelletâ??s domain, the adsorbent pelletâ??s domain and the adsorptive reactorâ??s domain.