Fixed bed reactors are frequently used at industrial scale for processes that can make use of relatively large (Dp &gt; 0.5 mm) formed catalyst pellets, because they offer the advantages of simplicity and low cost. However, there are well known mass and heat transfer (MHT) and pressure drop limitations that grow in importance as reactor size is increased. The use of computational reactor models to assess industrial scale feasibility at early stages can provide critical guidance and derisking at relatively low cost. The Consortium for Computational Physics and Chemistry (CCPC) assists technology transfer to industrial scale by applying computational modeling based on fundamental science. CCPC is a DOE-funded multi-lab consortium that develops and applies models across the full span of chemical engineering: atomic, meso and reactor scale. CCPC’s reactor scale toolbox includes fluid bed, moving bed and fixed bed models. The fixed bed modeling framework is based largely on the COMSOL® software package and makes extensive use of the Reactive Pellet Bed (RPB) feature. The framework includes the physics necessary to describe MHT phenomena at both reactor and particle scale, along with chemical reactions having varying numbers of chemical species and reaction steps. On top of this, trickle bed reactors are also modeled, requiring additional computations for vapor-liquid equilibria (VLE), multiphase MHT, and more. Given all this complexity, judicious choices are required to perform fixed bed modeling with acceptable levels of accuracy and productivity on engineering workstations. This presentation shares highlights from CCPC’s fixed bed modeling over the past four years, including steady-state models of five different biomass conversion processes (four vapor phase and one trickle bed) and two transient models focused on coke deactivation and subsequent oxidative decarbonization. The presentation demonstrates the successful application of fixed-bed modeling to holistic optimization of catalyst, bed, reactor and operating conditions.

Computational evaluations of fixed bed catalytic reactors for production of renewable fuels and chemicals

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.