2024 AIChE Annual Meeting

(569et) Reactor Scale Modeling for Cell-Free Conversion of Cellulosic Glucose to Terpenes

Authors

Li, Y. - Presenter, National Renewable Energy Laboratory
Samaniuk, J., Colorado School of Mines
Sitaraman, H., National Renewable Energy Laboratory
Bomble, Y., National Renewable Energy Laboratory
Biofuels produced from biomass wastes are important for achieving sustainable low carbon emissions in the transportation sector. Cell-free systems are emerging technologies offering advantages over in vivo synthesis. Compared with conversion using living organisms, a cell-free system eliminates biological growth constraints and offers easy manipulation of the reaction conditions via enzyme immobilization. The conversion of cellulosic glucose to terpenes in a cell-free system is a promising pathway for producing sustainable fuels and chemicals. However, existing studies on the glucose to terpenes conversion[1,2] have mostly focused on bench scale optimization which has shown promising results, but there is significant knowledge gap regarding reactor design and scale-up. Therefore, in our study, we developed a reactor scale computational fluid dynamics model to simulate a cell-free system to convert glucose to terpenes.

Our numerical model solves the flow and transport equations with enzymatic chemistry within a finite volume framework using the OpenFOAM library. We also compare plug flow models with our multi-dimensional simulations in this work. Our work shows that enzyme loading and starting co-factor concentration can significantly affect the final product yield. We studied the impact of hexokinase loading and phosphate initial concentration on the final limonene product yield. The reactor design can also significantly impact the transport of chemical species which will affect the reaction rate and the yield of the conversion of glucose to products. In this work, the design parameters of a fixed bed reactor we studied are the length/width ratio, bed porosity and fluid flow rate, as shown in Figure 1. We also perform simulations of horizontal flow in a rotating fixed bed reactor geometries for improving product yield in this study.

[1] Dudley, Q.M., Nash, C.J. and Jewett, M.C., 2019. Synthetic Biology, 4(1), p.ysz003.

[2] Korman, T.P., Opgenorth, P.H. and Bowie, J.U., 2017. Nature communications, 8(1), p.15526.