Call: +34 876555451
Email: marrodan@unizar.es
Address: Office 4.01.02 Mariano Equillor s/n. Campus Río Ebro. Edificio I+D+i. 50018. Zaragoza. Aragón. Spain.
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; 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}
}
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.
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}
}
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.
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}
}
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.
Marrodán, Lorena; Arnal, Álvaro J; Millera, Ángela; Bilbao, Rafael; Alzueta, María U
High-pressure ethanol oxidation and its interaction with NO Journal Article
In: Fuel, vol. 223, pp. 394–400, 2018, ISSN: 00162361.
@article{Marrodan2018b,
title = {High-pressure ethanol oxidation and its interaction with NO},
author = {Lorena Marrodán and Álvaro J Arnal and Ángela Millera and Rafael Bilbao and María U Alzueta},
doi = {10.1016/j.fuel.2018.03.048},
issn = {00162361},
year = {2018},
date = {2018-07-01},
journal = {Fuel},
volume = {223},
pages = {394--400},
publisher = {Elsevier Ltd},
abstract = {Ethanol has become a promising biofuel, widely used as a renewable fuel and gasoline additive. Describing the oxidation kinetics of ethanol with high accuracy is required for the development of future efficient combustion devices with lower pollutant emissions. The oxidation process of ethanol, from reducing to oxidizing conditions, and its pressure dependence (20, 40 and 60 bar) has been analyzed in the 500–1100 K temperature range, in a tubular flow reactor under well controlled conditions. The effect of the presence of NO has been also investigated. The experimental results have been interpreted in terms of a detailed chemical kinetic mechanism with the GADM mechanism (Glarborg P, Alzueta MU, Dam-Johansen K and Miller JA, 1998) as a base mechanism but updated, validated, extended by our research group with reactions added from the ethanol oxidation mechanism of Alzueta and Hernández (Alzueta MU and Hernández JM, 2002), and revised according to the present high-pressure conditions and the presence of NO. The final mechanism is able to reproduce the experimental trends observed on the reactants consumption and main products formation during the ethanol oxidation under the conditions studied in this work. The results show that the oxygen availability in the reactant mixture has an almost imperceptible effect on the temperature for the onset of ethanol consumption at a constant pressure, but this consumption is faster for the highest value of air excess ratio ($łambda$) analyzed. Moreover, as the pressure becomes higher, the oxidation of ethanol starts at lower temperatures. The presence of NO promotes ethanol oxidation, due to the increased relevance of the interactions of CH3 radicals and NO2 (from the conversion of NO to NO2 at high pressures and in presence of O2) and the increased concentration of OH radicals from the interaction of NO2 and water.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Ethanol has become a promising biofuel, widely used as a renewable fuel and gasoline additive. Describing the oxidation kinetics of ethanol with high accuracy is required for the development of future efficient combustion devices with lower pollutant emissions. The oxidation process of ethanol, from reducing to oxidizing conditions, and its pressure dependence (20, 40 and 60 bar) has been analyzed in the 500–1100 K temperature range, in a tubular flow reactor under well controlled conditions. The effect of the presence of NO has been also investigated. The experimental results have been interpreted in terms of a detailed chemical kinetic mechanism with the GADM mechanism (Glarborg P, Alzueta MU, Dam-Johansen K and Miller JA, 1998) as a base mechanism but updated, validated, extended by our research group with reactions added from the ethanol oxidation mechanism of Alzueta and Hernández (Alzueta MU and Hernández JM, 2002), and revised according to the present high-pressure conditions and the presence of NO. The final mechanism is able to reproduce the experimental trends observed on the reactants consumption and main products formation during the ethanol oxidation under the conditions studied in this work. The results show that the oxygen availability in the reactant mixture has an almost imperceptible effect on the temperature for the onset of ethanol consumption at a constant pressure, but this consumption is faster for the highest value of air excess ratio ($łambda$) analyzed. Moreover, as the pressure becomes higher, the oxidation of ethanol starts at lower temperatures. The presence of NO promotes ethanol oxidation, due to the increased relevance of the interactions of CH3 radicals and NO2 (from the conversion of NO to NO2 at high pressures and in presence of O2) and the increased concentration of OH radicals from the interaction of NO2 and water.