CHEMICAL KINETIC MODELING OF ALKANE COMBUSTION

​Linear and branched alkanes are present in many fuels and their specific molecular structure strongly affects combustion properties.  This work investigates the effects of updating the thermochemistry, reaction pathways, and rate rules on the simulated combustion kinetics of various alkanes. Models were validated against shock tube and rapid compression machine ignition delay data, as well as flame speed and flow reactor data.

ACCOMPLISHMENTS

Thermodynamic data and the kinetic mechanism for various alkanes were updated by adding alternative pathways and 3rd O2 addition reactions. The updated model was more reactive at low and intermediate temperatures than the experimental data.

Manual tuning and automated optimization techniques were adopted to improve model agreement.

 

Figure. Final model after tuning compared to HPST (solid line and square symbols) and RCM (dashed line and circle symbols) data. Insets illustrate 1st stage ignition measured in the HPST.


 

Figure . Ignition delay time (IDT) profiles and corresponding simulations of iso-octane measured experimentally at the UCONN RCM facility. Straight and dashed lines represent simulations using the updated model and original model respectively. Insets show first stage IDT profiles.

PUBLICATIONS

S. Y. Mohamed, L.Cai, F. Khaled, C. Banyon, Z.Wang, M. Rashidi, H. Pitsch, H. Curran, A. Farooq, S. M. Sarathy
The Journal of Physical Chemistry A 120 (14), 2201-2217, (2016)
S. Y. Mohamed, S. M. Sarathy
Proceedings of the European Combustion Meeting, (2015)
  • Chemical Kinetic Modeling of 2-Methylhexane Combustion
S. Y. Mohamed, F. Khaled, M. Rachidi, A. Farooq, S. M. Sarathy
SAS-CI Meeting, Riyadh, Saudi Arabia, May (2015)
N. Atef, G. Kukkadapu, S. Y. Mohamed, M. Al Rashidi, C. Banyon, M. Mehl, A. Heufer, E. F. Nasir, A. Alfazazi, Apurba K. Das, C. K. Westbrook, W. J. Pitz, A. Farooq, C-J Sung, H. J. Curran, S. M. Sarathy
Combustion and Flame 178, 111-134(2017)
  • ​Updating the iso-Octane model
N. Atef, G. Kukkadapu, S. Y. Mohamed, M. Al Rashidi, C. Banyon, M. Mehl, A. Heufer, E. F. Nasir, A. Alfazazi, Apurba K. Das, C. K. Westbrook, W. J. Pitz, A. Farooq, C-J Sung, H. J. Curran, S. M. Sarathy
SAS-CI Meeting, Dahhran, Saudi Arabia, May (2016)
  • ​Updating the iso-Octane model
N. Atef, G. Kukkadapu, S. Y. Mohamed, M. Al Rashidi, C. Banyon, M. Mehl, A. Heufer, E. F. Nasir, A. Alfazazi, Apurba K. Das, C. K. Westbrook, W. J. Pitz, A. Farooq, C-J Sung, H. J. Curran, S. M. Sarathy
24th International Symposium on Gas Kinetics and Related Phenomena, York, United Kingdom,  July (2016)
L. Cai, H. Pitsch, S.Y. Mohamed, V. Raman, J. Bugler, H.J. Curran, S.M. Sarathy
Combustion and Flame 173, 468-482, (2016)
B. Chen, C. Togbé, Z. Wang, P. Dagaut, S.M. Sarathy
Proc. Combust. Inst. 36, 517-524, (2017)
Z. Wang, S.M. Sarathy
Combustion and Flame 165, 364–372 (2016)
M. Lapuerta, J.J. Hernández, S.M. Sarathy
Combustion and Flame 164, 259–269, (2016)
Z. Wang, L. Zhang, K. Moshammer, D.M. Popolan-Vaida, V.S.B. Shankar, A. Lucassen, C. Hemken, C.A. Taatjes, S.R. Leone, K. Kohse-Höinghaus, N. Hansen, P. Dagaut, S.M. Sarathy Combustion and Flame 164, 386-396, (2016)
H. Selim, S.Y. Mohamed, A. Lucassen, N. Hansen, S.M. Sarathy
Energy and Fuels, 2696-2708, (2015)
S. Li, S.M. Sarathy, D.F. Davidson*, R.K. Hanson, C.K. Westbrook
Combustion and Flame, 2296–2306 (2015)
S.M. Sarathy, G. Kukkadapu, M. Mehl, W. Wang, T. Javed, S. Park, A. Elwardani, M.A. Oehlschlaeger, A. Farooq, W.J. Pitz, C-J. Sung,. Proc. Combust. Inst., 2015, 249-257
S.M. Sarathy, T. Javed, F. Karsenty, A. Heufer, W. Wang, S. Park, A. Elwardani, A. Farooq, C.K. Westbrook, W.J. Pitz, M.A. Oehlschlaeger, G. Dayma, H.J. Curran, P. Dagaut
Combustion and Flame, 1444–1459, (2014)