10.1021/acs.energyfuels.5b00740.s002
Qianqian Li
Qianqian
Li
Chenglong Tang
Chenglong
Tang
Yu Cheng
Yu
Cheng
Li Guan
Li
Guan
Zuohua Huang
Zuohua
Huang
Laminar Flame Speeds and Kinetic Modeling of <i>n</i>‑Pentanol and Its Isomers
American Chemical Society
2015
equivalence ratios
chemical kinetics
stoichiometric mixture
methyl
pentanol isomers decrease
laminar flame speed difference
laminar combustion characteristics
Results show
laminar flame speed
butene isomers
Kinetic Modeling
molecule reactions
propagating flames
laminar flame speeds
Laminar Flame Speeds
reaction pathways
pentanol isomer flames
chemical structure
0.75 MPa
Sensitivity analysis
ignition delay times
data show
model
2015-12-17 09:11:31
Dataset
https://acs.figshare.com/articles/dataset/Laminar_Flame_Speeds_and_Kinetic_Modeling_of_i_n_i_Pentanol_and_Its_Isomers/2052990
A comprehensive
experimental and computational study was conducted on the laminar
combustion characteristics and chemical kinetics of four pentanol
isomer–air mixtures (<i>n</i>-pentanol, 3-methyl-1-butanol,
2-methyl-1-butanol, and 2-methyl-2-butanol). Experiments were performed
at the equivalence ratios ranging from 0.6 to 1.8, three initial temperatures
(393, 433, and 473 K), and four pressures (0.1, 0.25, 0.5, and 0.75
MPa) using outwardly propagating flames. Results show that the laminar
flame speeds of the four pentanol isomers decrease in the order of <i>n</i>-pentanol, 2-methyl-1-butanol, 3-methyl-1-butanol, and
2-methyl-2-butanol. The most significant differences among the isomers
are observed around the stoichiometric mixture. Simulations on the
laminar flame speeds of <i>n</i>-pentanol and 3-methyl-1-butanol
were respectively performed using the model of Heufer et al. and Sarathy
et al. Comparisons between the simulations and experimental data show
the <i>n</i>-pentanol model yields satisfactory agreement
with the data at most conditions but slight overpredictions at rich
mixtures and atmospheric pressure and the 3-methyl-1-butanol model
yields close agreement with the data at all conditions. For 2-methyl-1-butanol,
a model based on the model proposed by Tang et al. was developed and
validated against the data of laminar flame speed as well as ignition
delay times. Sensitivity analysis indicates that the laminar flame
speeds of the isomer–air flames (<i>n</i>-pentanol,
3-methyl-1-butanol, and 2-methyl-1-butanol) are mainly sensitive to
small molecule reactions involving H<sub>2</sub>–O<sub>2</sub> and C<sub>1</sub>–C<sub>3</sub> species but not to fuel-specific
reactions. The concentrations of H<sub>2</sub>–O<sub>2</sub> and C<sub>1</sub>–C<sub>3</sub> intermediates are responsible
for the laminar flame speed difference among the isomers. Additionally,
butene isomers working as the important intermediates occupy different
fractions in various pentanol isomer flames, confirming the differences
on the chemical structure and the reaction pathways of the isomers.