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The Computational Chemistry Consortium (C3) is dedicated to leading the advancement of combustion and emissions modeling. The C3 cluster combines the expertise of different groups involved in combustion research aiming to refine existing chemistry models and to develop more efficient tools for the generation of surrogate and multi-fuel mechanisms, and suitable mechanisms for CFD applications. In addition to the development of more accurate kinetic models for different components of interest in real fuel surrogates and for pollutants formation (NOx, PAH, soot), the core activity of C3 is to develop a tool capable of merging high-fidelity kinetics from different partners, resulting in a high-fidelity model for a specific application. A core mechanism forms the basis of a gasoline surrogate model containing larger components including n-heptane, iso-octane, n-dodecane, toluene and other larger hydrocarbons.

Laminar burning velocity (LBV) measurements are reported for promising high-performance fuels selected as drop-in transportation fuels to automotive grade gasoline as part of the United States Department of Energy’s Co-Optimization of Fuels and Engines Initiative (Co-Optima). LBV measurements were conducted for ethanol, methyl acetate, and 2-methylfuran with synthetic air (79.0 % N2 and 21.0 % O2 by volume) within a constant-volume spherical combustion rig. Mixture initial temperature was fixed at 428±4 K, with the corresponding initial pressure of 1.00±0.02 atm. Current LBV of ethanol is in good agreement with literature data. LBV of ethanol and 2-methylfuran showed similar values over the range of equivalence ratios, while methyl acetate exhibited an LBV significantly lower over the range of tested equivalence ratios. The maximum laminar burning velocity occurred at slightly richer equivalence ratio from the stoichiometric value for all fuels tested.