ABOUT ME
Research Interests
Oxidation of organic compounds under combustion conditions. Chemical kinetics modelling. Control of atmospheric pollution. Monitoring of air quality.
PUBLICATIONS
2019
Marrodán, Lorena; Song, Yu; Lavadera, Marco Lubrano; Herbinet, Olivier; Joannon, Mara De; Ju, Yiguang; Alzueta, María U; Battin-Leclerc, Frédérique
Effects of bath gas and NOx addition on n-pentane low-temperature oxidation in a jet-stirred reactor Journal Article
In: Energy and Fuels, vol. 33, no. 6, pp. 5655–5663, 2019, ISSN: 15205029.
@article{Marrodan2019a,
title = {Effects of bath gas and NOx addition on n-pentane low-temperature oxidation in a jet-stirred reactor},
author = {Lorena Marrodán and Yu Song and Marco Lubrano Lavadera and Olivier Herbinet and Mara De Joannon and Yiguang Ju and María U Alzueta and Frédérique Battin-Leclerc},
doi = {10.1021/acs.energyfuels.9b00536},
issn = {15205029},
year = {2019},
date = {2019-06-01},
journal = {Energy and Fuels},
volume = {33},
number = {6},
pages = {5655--5663},
publisher = {American Chemical Society},
abstract = {The oxidation of n-pentane (C5H12) in different bath gases (He, Ar, and CO2) and in Ar with NO2 or NO addition has been studied in a jet-stirred reactor at 107 kPa, temperatures between 500 and 1100 K, with a fixed residence time of 2.0 s, under stoichiometric conditions. Four different quantification diagnostics were used: Gas chromatography, a chemiluminescence NOx analyzer, continuous wave cavity ring-down spectroscopy, and Fourier transform infrared spectroscopy. The results showed that the onset temperature of the fuel reactivity was the same (575 K) regardless of the type of bath gases. Although the low-temperature fuel oxidation window was not affected by the type of bath gas, the n-pentane conversion was slightly larger when diluted in Ar through the negative temperature coefficient (NTC) region (625-725 K). Above 800 K, the reactivity according to the diluent was in the order CO2 > Ar > He. In the presence of NO2 or NO, it was found that the consumption rate of n-pentane exhibited a different trend below 700 K. The presence of NO2 did not modify the fuel conversion below 675 K. On the contrary, NO addition increased the onset temperature of the fuel reactivity by 75 K and almost no NTC zone was observed. This clearly indicated that NO addition inhibited n-pentane oxidation below 675 K. Above 700 K, n-pentane conversion was promoted by the presence of both NOx additives. The intermediate species HONO was quantified, and a search for HCN and CH3NO2 species was also attempted. A new detailed kinetic mechanism was developed, which allowed a good prediction of the experimental data. Reaction rate and sensitivity analyses were conducted to illustrate the different kinetic regimes induced by the NOx addition. The inhibition by NO of the n-pentane oxidation below 675 K can be explained by its direct reaction with C5H11O2 radicals disfavoring the classical promoting channels via isomerizations, second O2 addition, and formation of ketohydroperoxides, the well-known branching agents during alkane oxidation. With respect to NO2 addition, the major consumption route is via NO2 + CH3 = NO + CH3O, which is not directly related to the direct fuel consumption. HONO formation mainly derives from NO2 reacting with CHiO (i = 2, 3). The reaction, HONO + M = OH + NO + M, is one of the most sensitive reactions for HONO depletion.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Marrodán, Lorena; Song, Yu; Herbinet, Olivier; Alzueta, María U; Fittschen, Christa; Ju, Yiguang; Battin-Leclerc, Frédérique
First detection of a key intermediate in the oxidation of fuel + NO systems: HONO Journal Article
In: Chemical Physics Letters, vol. 719, pp. 22–26, 2019, ISSN: 00092614.
@article{Marrodan2019b,
title = {First detection of a key intermediate in the oxidation of fuel + NO systems: HONO},
author = {Lorena Marrodán and Yu Song and Olivier Herbinet and María U Alzueta and Christa Fittschen and Yiguang Ju and Frédérique Battin-Leclerc},
doi = {10.1016/j.cplett.2019.01.038},
issn = {00092614},
year = {2019},
date = {2019-03-01},
journal = {Chemical Physics Letters},
volume = {719},
pages = {22--26},
publisher = {Elsevier B.V.},
abstract = {This paper reports the first online gas phase detection of absolute concentrations of HONO under engine relevant conditions, during the oxidation of an alkane in the presence of NOx. The detection was achieved at laboratory scale thanks to the coupling of a jet-stirred reactor to a continuous-wave Cavity Ring-Down Spectroscopy cell. The evidence of the formation of HONO was obtained by comparing measured cw-CRDS spectra with a literature one. The formation of HONO was simultaneously observed with the appearance of another nitrogen compound: NO2. This confirms that HONO could also be formed from NO2 under engine conditions.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Song, Yu; Marrodán, Lorena; Vin, N; Herbinet, Olivier; Assaf, E; Fittschen, Christa; Stagni, A; Faravelli, Tiziano; Alzueta, María U; Battin-Leclerc, Frédérique
The sensitizing effects of NO 2 and NO on methane low temperature oxidation in a jet stirred reactor Journal Article
In: Proceedings of the Combustion Institute, vol. 37, no. 1, pp. 667–675, 2019, ISSN: 15407489.
@article{Song2019,
title = {The sensitizing effects of NO 2 and NO on methane low temperature oxidation in a jet stirred reactor},
author = {Yu Song and Lorena Marrodán and N Vin and Olivier Herbinet and E Assaf and Christa Fittschen and A Stagni and Tiziano Faravelli and María U Alzueta and Frédérique Battin-Leclerc},
doi = {10.1016/j.proci.2018.06.115},
issn = {15407489},
year = {2019},
date = {2019-01-01},
journal = {Proceedings of the Combustion Institute},
volume = {37},
number = {1},
pages = {667--675},
publisher = {Elsevier Ltd},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
2018
Marrodán, Lorena; Arnal, Álvaro J; Millera, Ángela; Bilbao, Rafael; Alzueta, María U
The inhibiting effect of NO addition on dimethyl ether high-pressure oxidation Journal Article
In: Combustion and Flame, vol. 197, pp. 1–10, 2018, ISSN: 15562921.
@article{Marrodan2018a,
title = {The inhibiting effect of NO addition on dimethyl ether high-pressure oxidation},
author = {Lorena Marrodán and Álvaro J Arnal and Ángela Millera and Rafael Bilbao and María U Alzueta},
doi = {10.1016/j.combustflame.2018.07.005},
issn = {15562921},
year = {2018},
date = {2018-11-01},
journal = {Combustion and Flame},
volume = {197},
pages = {1--10},
publisher = {Elsevier Inc.},
abstract = {The high-pressure dimethyl ether (DME, CH3OCH3) oxidation has been investigated in a plug flow reactor in the 450–1050 K temperature range. Different pressures (20, 40 and 60 bar), air excess ratios ($łambda$ = 0.7, 1 and 35), and the absence/presence of NO have been tested, for the first time under these conditions. An early reactivity of DME and a negative temperature coefficient (NTC) zone have been observed under the studied conditions, although under very oxidizing conditions ($łambda$ = 35), NTC zone is almost imperceptible because DME is completely consumed at lower temperatures. A chemical kinetic mechanism has been used to describe the DME high-pressure oxidation, with a good agreement with the experimental trends observed. In general, modeling calculations with the present mechanism have been successfully compared with experimental data from literature. The presence of NO has an inhibiting effect on DME high-pressure consumption at low-temperatures because of: (i) the competition between CH3OCH2+O2⇌CH3OCH2O2 and CH3OCH2+NO2⇌CH3OCH2O+NO reactions, and (ii) the participation of NO in CH3OCH2O2+NO⇌CH3OCH2O+NO2 reaction, preventing CH3OCH2O2 radicals continue reacting through a complex mechanism, which includes a second O2 addition and several isomerizations and decompositions, during which highly reactive OH radicals are generated. Consequently, NO and NO2 are interchanged in a cycle but never consumed.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Marrodán, Lorena; Fuster, Miguel; Millera, Ángela; Bilbao, Rafael; Alzueta, María U
Ethanol as a Fuel Additive: High-Pressure Oxidation of Its Mixtures with Acetylene Journal Article
In: Energy and Fuels, vol. 32, no. 10, pp. 10078–10087, 2018, ISSN: 15205029.
@article{Marrodan2018c,
title = {Ethanol as a Fuel Additive: High-Pressure Oxidation of Its Mixtures with Acetylene},
author = {Lorena Marrodán and Miguel Fuster and Ángela Millera and Rafael Bilbao and María U Alzueta},
url = {https://pubs.acs.org/sharingguidelines},
doi = {10.1021/acs.energyfuels.8b00920},
issn = {15205029},
year = {2018},
date = {2018-10-01},
journal = {Energy and Fuels},
volume = {32},
number = {10},
pages = {10078--10087},
publisher = {American Chemical Society},
abstract = {An experimental and modeling study of the oxidation of acetylene-ethanol mixtures under high-pressure conditions (10-40 bar) has been carried out in the 575-1075 K temperature range in a plug-flow reactor. The influence on the oxidation process of the oxygen inlet concentration (determined by the air excess ratio, $łambda$) and the amount of ethanol (0-200 ppm) present in the reactant mixture has also been evaluated. In general, the predictions obtained with the proposed model are in satisfactory agreement with the experimental data. For a given pressure, the onset temperature for acetylene conversion is almost the same independent of the oxygen or ethanol concentration in the reactant mixture but is shifted to lower temperatures when the pressure is increased. Under the conditions of this study, the ethanol presence does not modify the main reaction routes for acetylene conversion, with its main effect being the modification of the radical pool composition.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}