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

Karagoz, S., UCLA
Lowd, J., University of California, Los Angeles
Manousiouthakis, V., University of California Los Angeles, Los Angeles
Tsotsis, T., University of Southern California
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.