Diesel combustion chemistry

Diesel engines are extensively used in trucks, ships and industrial powertrains. To intend extremely high efficiency and low NOx and PM emissions, accurate reaction model of diesel combustion is necessary to design and development with simulations.

This project developed reaction models of diesel components and diesel additives through modeling using quantum computations and extensive validation with experimental ignition data obtained by shock tubes, rapid compression machines and flow reactors. The studies were conducted with international collaboration with Ireland, USA, Saudi Arabia, France, USA and Colombia.

Transition state of low-temperature oxidation of a diesel additive obtained by quantum computation

Related references

• Hisashi Nakamura, Henry J. Curran, Angel Polo Córdoba, William J. Pitz, Philippe Dagaut, Casimir Togbé, S. Mani Sarathy, Marco Mehl, John R. Agudelo, Felipe Bustamante, An experimental and modeling study of diethyl carbonate oxidation, Combustion and Flame, Vol. 162: 1395-1405 (2015). doi:10.1016/j.combustflame.2014.11.002
• Daniel Darcy, Hisashi Nakamura, Colin J. Tobin, Marco Mehl, Wayne K. Metcalfe, William J. Pitz, Charles K. Westbrook, Henry J. Curran, An experimental and modeling study of surrogate mixtures of n-propyl- and n-butylbenzene in n-heptane to simulate n-decylbenzene ignition, Combustion and Flame, Vol. 161: 1460-1473 (2014). doi:10.1016/j.combustflame.2013.12.006
• D. Darcy, H. Nakamura, C.J. Tobin, M. Mehl, W.K. Metcalfe, W.J. Pitz, C.K. Westbrook, H.J. Curran, A high-pressure rapid compression machine study of n-propylbenzene ignition, Combustion and Flame, Vol. 161: 65-74 (2014). doi:10.1016/j.combustflame.2013.08.001
• Hisashi Nakamura, Daniel Darcy, Marco Mehl, Colin J. Tobin, Wayne K. Metcalfe, William J. Pitz, Charles K. Westbrook, Henry J. Curran, An experimental and modeling study of shock tube and rapid compression machine ignition of n-butylbenzene/air mixtures, Combustion and Flame, Vol. 161: 49-64 (2014). doi:10.1016/j.combustflame.2013.08.002