Reaction Design To Lead Study on Chemical Mechanisms of Biofuel Combustion

6 September 2007

The US Department of Energy (DOE) has awarded Reaction Design a grant for a two-year study of the chemical and transport phenomena that take place during biofuel combustion.

Reaction Design will lead a team of researchers from Chevron and the University of Southern California (USC) to create computer simulation tools that will speed the development process for engine designers and fuel manufacturers as they strive to integrate biofuels into their products. The development and validation of the detailed chemical mechanisms that govern biofuel combustion will focus on US domestic alternatives.

Project funding comes from the US Department of Energy’s Office of FreedomCAR and Vehicle Technologies (OFCVT). Specific goals of the FreedomCAR program are to identify fuel formulations optimized for use in 2007- and 2010-technology diesel engines that incorporate non-petroleum-based blending components, with the potential to achieve at least a five percent replacement of petroleum fuels. An additional five percent replacement is targeted for 2010 engine designs.

The US Department of Energy is interested in advancing the characterization, understanding, and use of biodiesel fuels. There is growing evidence that fuel additives originating from biomass reduce soot formation in diesel engines during the combustion process by providing more efficient oxidation of hydrocarbon fuel fragments.

Reaction Design’s work will focus on the detailed chemical mechanisms and simulation tools that enable accurate simulation of the combustion process. Armed with these simulation tools, fuel manufacturers can fully understand how various fuel components impact combustion behavior in current and future engine designs.

The results of this study will provide critical insight into the chemical behavior of biofuels. We are especially interested in biofuel combustion behaviors as well as their effects on emissions.

—Bernie Rosenthal, CEO of Reaction Design

In June, the National Aeronautics and Space Administration (NASA) awarded a grant to Reaction Design to develop fuel models for simulating the operation of jet engines with alternative fuels. That project will focus on providing tools for accurate simulation of combustion of Fischer-Tropsch fuels and biofuels in jet engines, with applications for both commercial and military jet engines. (Earlier post.)

The NASA project’s key objective is to develop a comprehensive set of fundamental data on the combustion of alternative jet fuels, using a surrogate fuel approach. Detailed chemical kinetics models will be developed and validated with experimental data to allow prediction of important parameters related to ignition, extinction, and pollutant formation for Fischer-Tropsch fuels and biofuels. The results will provide guidance to the planning and design of optimal fuel-production processes.

This is also a two-year project, and will have experimental support from researchers at the University of Southern California.

Reaction Design provides software to automate the analysis of chemical processes via simulation and modeling solutions. Reaction Design is the exclusive developer and distributor of CHEMKIN for modeling gas-phase and surface chemistry and KINetics, which brings detailed kinetics modeling to other engineering applications, such as Computational Fluid Dynamics (CFD) programs.

Reaction Design also leads the Model Fuels Consortium.