Molecules to Engines: Combustion Chemistry of Butanol and their Application to Advanced Engines

摘要

A major challenge in energy is the identification of viable liquid fuels as alternatives to petroleum‐based fuels. There are a wide variety of candidate fuels to select from and assessing each new fuel is far from trivial, since rather small variations in chemical structure can cause large changes in fuel performance. Also, engine designs are changing rapidly; simulations which accurately predict how future fuels will perform in future engines are in many ways more valuable than knowing which fuels perform well in today’s engines. A new combined computational‐experimental approach is presented which makes it practical to rapidly construct accurate combustion chemistry simulations for proposed new fuels. In the new approach experiments and quantum chemical calculations are done in parallel, informing an evolving chemical kinetic model. This approach is used to understand and predict the combustion chemistry of the isomers of butanol.