U.S. DOE funds Reaction Design to lead study on biofuel combustion processes

Clean technology chemistry company Reaction Design today announced that it has been awarded a grant from the U.S. Department of Energy 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 that show promise in reducing dependence upon foreign petroleum.

Project funding comes from the U.S. Department of Energy’s Office of FreedomCAR and Vehicle Technologies (OFCVT) with a mission to develop more energy-efficient and environmentally friendly highway transportation technologies that enable America to use less petroleum.

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 U.S. 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:
energy :: sustainability :: ethanol :: biodiesel :: biomass :: bioenergy :: biofuels :: Fischer-Tropsch :: particulate emissions :: combustion ::

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. Ultimately, the goal of our research is to aid our nation’s energy security by speeding the development and integration of US-based biofuels into the market and reducing our dependence on foreign petroleum. - Bernie Rosenthal, CEO of Reaction Design.

Earlier, Reaction Design was selected by NASA to develop fuel models for simulating the operation of jet engines with alternative fuels. The project will focus on providing needed tools for accurate simulation of combustion of Fischer-Tropsch fuels and biofuels in jet engines, with applications for both commercial and military jet engines.

The 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. The results will provide guidance to the planning and design of optimal fuel-production processes. Fischer-Tropsch fuels are produced from hydrogen and carbon monoxide, which can be developed from either coal or biomass fuel stocks. Combining large American coal reserves with clean technology processes such as Fischer-Tropsch, that convert the coal into liquid fuels that take advantage of abundant coal and agricultural resources increases U.S. independence from foreign oil.

Both the understanding of detailed chemistry and the processing power of computers have greatly increased in the last decade, enabling accurate simulation of combustion for enhanced, clean-technology design. Petroleum fuels, such as kerosene, contain hundreds of different hydrocarbon species that all contribute in specific ways towards ignition, flame propagation and pollutant formation. The traditional technique of simulating these fuels using empirically derived chemistry parameters does not provide the accurate emissions predictions nor the necessary detail required for use in design and optimization. Thus, the development of accurate surrogate fuel models for use in chemical kinetic simulations is a critical step toward enabling computer-aided engine and fuel design for petroleum and alternative fuels alike.

The two-year project will be led by Reaction Design with experimental support from researchers at the University of Southern California . 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.

Reaction Design also leads the Model Fuels Consortium (MFC) to address the emerging challenges experienced by the automotive and fuel industry. The MFC engages industry luminaries in accelerating the development of software tools and databases to enable the design of cleaner burning, more efficient engines and fuels. Current members include Chevron, Conoco Phillips, Cummins, Dow Chemical Company, Ford Motor Company, Honda, L'Institut Francais du Petrole, Mazda, Mitsubishi Motors, Nissan, PSA Peugeot Citroen, and Toyota.


Reaction Design helps transportation manufacturers and energy companies rapidly achieve their Clean Technology goals by automating the analysis of chemical processes via simulation and modeling solutions.

Reaction Design is the exclusive developer and distributor of CHEMKIN (illustration showing a modelling sample), the de facto standard for modeling gas-phase and surface chemistry that provides engineers ultra-fast access to reliable answers that save time and money in the development process. Reaction Design also offers the KINetics software package, which brings detailed kinetics modeling to other engineering applications, such as Computational Fluid Dynamics (CFD) programs. Reaction Design’s world-class engineers, chemists and programmers have expertise that spans multi-scale engineering from the molecule to the plant. Reaction Design serves more than 350 customers in the commercial, government and academic markets.