(619f) Multiphysics Modeling in Chemical Reaction Engineering

von Schenck, H., COMSOL
Van Baten, J. M., AmsterCHEM

Mathematical modeling is a well established area within chemical and reaction engineering development, allowing engineers and researchers to optimize process efficiency and explore new designs. A process description combining several laws of physics is often required to produce accurate simulations. The modeling software COMSOL Multiphysics makes it possible to set up and solve arbitrary combinations of space and time-dependent governing equations, accounting for the couplings between them. This framework expands the possibilities and opportunities in chemical engineering modeling. In addition to modeling fluid flow, heat and mass transfer, it is possible to include the effects of electric and magnetic fields, acoustics, and structural mechanics. COMSOL Multiphysics allows the user to interact with model equations at a varying level of detail. Initially, the software provides a generous library of predefined governing equations, for instance, describing fluid flow, heat and mass transfer. The predefined equations are set up automatically and are presented, ready to use, in modeling interfaces. Then, using these modeling interfaces as building blocks, simulations of increasing complexity are readily set up. Should a desired governing equation be unavailable, the user is free to type in any space and time-dependent equation into COMSOL. Like predefined equations, user-defined equations can of course be coupled to other equations in the model. In addition to providing unique flexibility in formulating and solving mathematical models for chemical engineering applications, COMSOL Multiphysics also provides the means to include accurate property calculations for modeled fluid streams and reacting flows. The software features a CAPE-OPEN Thermo socket, supporting both 1.1 and 1.0 CAPE-OPEN standards. External property packages are accessed from the software's graphical user interface, where functions for thermodynamic and physical property calculations are set up. To be able to use external CAPE-OPEN thermodynamic calculations, one or more CAPE-OPEN compliant thermodynamic servers are required. Third party CAPE-OPEN compliant thermodynamic servers currently include AspenTech's AspenProperties, Infochem's Multiflash, TUV-NEL's PPDS, NIST's REFPROP, VMG Thermo, Prosim's Simulis, several university based thermodynamic servers and more. Several companies also utilize in-house thermodynamic properties via CAPE-OPEN. These property functions provide increased detail and accuracy for the modeling of Multiphysics processes based around fluid flow, heat and mass transfer. This paper covers the possibilities and opportunities COMSOL Multiphysics provides for the modeling of chemical reaction engineering processes, where the reactor monoliths and catalytic filters are in focus. The capabilities of the software and the modeling work-flow are presented by means of examples.