Teléfono: +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 h5>
Research Interests
Oxidation of organic compounds under combustion conditions. Chemical kinetics modelling. Control of atmospheric pollution. Monitoring of air quality.
PUBLICATIONS h5>
2024
Marrodán, Lorena; Pérez, Teresa; Alzueta, María U
Conversion of methylamine in a flow reactor and its interaction with NO Artículo de revista
En: Combustion and Flame, vol. 259, pp. 113130, 2024, ISSN: 0010-2180.
@article{marrodan_conversion_2024,
title = {Conversion of methylamine in a flow reactor and its interaction with NO},
author = {Lorena Marrodán and Teresa Pérez and María U Alzueta},
url = {https://www.sciencedirect.com/science/article/pii/S0010218023005059},
doi = {10.1016/j.combustflame.2023.113130},
issn = {0010-2180},
year = {2024},
date = {2024-01-01},
urldate = {2024-01-01},
journal = {Combustion and Flame},
volume = {259},
pages = {113130},
abstract = {The conversion of methylamine (CH3NH2, 1000 ppm) has been studied in an atmospheric-pressure flow reactor from both experimental and modeling points of view. Several values of the oxygen excess ratio (λ), from pyrolysis to fuel-lean conditions, have been tested, and a large number of different species have been quantified experimentally by three different diagnostic techniques: gas chromatography, Fourier Transform Infra-red spectroscopy (FTIR) and an infra-red NO analyzer. For the first time, the influence of NO addition (500 and 1000 ppm) on the stoichiometric oxidation of methylamine has also been experimentally evaluated, and the main products of such interaction have been identified. Results indicate that, unlike the little influence of oxygen availability on methylamine conversion, the presence of different concentrations of NO promotes methylamine oxidation at lower temperatures. A literature mechanism has been validated against the present experimental data since previous experimental works under these conditions are scarce. The largest discrepancies have been found for the formation of NH3 and NO as oxidation products, which are under and overestimated by the model, respectively, and under pyrolysis conditions, where modification of the kinetic parameters for the reaction CH2NH2 ⇌ CH2NH + H from the original mechanism notably improves the agreement between experimental and simulated results.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The conversion of methylamine (CH3NH2, 1000 ppm) has been studied in an atmospheric-pressure flow reactor from both experimental and modeling points of view. Several values of the oxygen excess ratio (λ), from pyrolysis to fuel-lean conditions, have been tested, and a large number of different species have been quantified experimentally by three different diagnostic techniques: gas chromatography, Fourier Transform Infra-red spectroscopy (FTIR) and an infra-red NO analyzer. For the first time, the influence of NO addition (500 and 1000 ppm) on the stoichiometric oxidation of methylamine has also been experimentally evaluated, and the main products of such interaction have been identified. Results indicate that, unlike the little influence of oxygen availability on methylamine conversion, the presence of different concentrations of NO promotes methylamine oxidation at lower temperatures. A literature mechanism has been validated against the present experimental data since previous experimental works under these conditions are scarce. The largest discrepancies have been found for the formation of NH3 and NO as oxidation products, which are under and overestimated by the model, respectively, and under pyrolysis conditions, where modification of the kinetic parameters for the reaction CH2NH2 ⇌ CH2NH + H from the original mechanism notably improves the agreement between experimental and simulated results.
2022
Marrodán, Lorena; Millera, Ángela; Bilbao, Rafael; Alzueta, María U
An experimental and modeling study of acetylene-dimethyl ether mixtures oxidation at high-pressure Artículo de revista
En: Fuel, vol. 327, pp. 125143, 2022, ISSN: 0016-2361.
@article{Marrodan2022,
title = {An experimental and modeling study of acetylene-dimethyl ether mixtures oxidation at high-pressure},
author = {Lorena Marrodán and Ángela Millera and Rafael Bilbao and María U Alzueta},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0016236122019846},
doi = {10.1016/J.FUEL.2022.125143},
issn = {0016-2361},
year = {2022},
date = {2022-11-01},
urldate = {2022-11-01},
journal = {Fuel},
volume = {327},
pages = {125143},
publisher = {Elsevier},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Marrodán, Lorena; Millera, Ángela; Bilbao, Rafael; Alzueta, María U
Experimental and Modeling Evaluation of Dimethoxymethane as an Additive for High-Pressure Acetylene Oxidation Artículo de revista
En: The Journal of Physical Chemistry A, vol. 2022, pp. 6263, 2022, ISSN: 1089-5639.
@article{Marrodan2022b,
title = {Experimental and Modeling Evaluation of Dimethoxymethane as an Additive for High-Pressure Acetylene Oxidation},
author = {Lorena Marrodán and Ángela Millera and Rafael Bilbao and María U Alzueta},
url = {https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c03130},
doi = {10.1021/ACS.JPCA.2C03130},
issn = {1089-5639},
year = {2022},
date = {2022-09-01},
urldate = {2022-09-01},
journal = {The Journal of Physical Chemistry A},
volume = {2022},
pages = {6263},
publisher = {American Chemical Society},
abstract = {The high-pressure oxidation of acetylene–dimethoxymethane (C2H2–DMM) mixtures in a tubular flow reactor has been analyzed from both experimental and modeling perspectives. In addition to pressure (...},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The high-pressure oxidation of acetylene–dimethoxymethane (C2H2–DMM) mixtures in a tubular flow reactor has been analyzed from both experimental and modeling perspectives. In addition to pressure (…
Ilarri, Sergio; Trillo-Lado, Raquel; Marrodán, Lorena
Traffic and Pollution Modelling for Air Quality Awareness: An Experience in the City of Zaragoza Artículo de revista
En: SN Computer Science 2022 3:4, vol. 3, no 4, pp. 1–33, 2022, ISSN: 2661-8907.
@article{Ilarri2022,
title = {Traffic and Pollution Modelling for Air Quality Awareness: An Experience in the City of Zaragoza},
author = {Sergio Ilarri and Raquel Trillo-Lado and Lorena Marrodán},
url = {https://link.springer.com/article/10.1007/s42979-022-01105-0},
doi = {10.1007/S42979-022-01105-0},
issn = {2661-8907},
year = {2022},
date = {2022-05-01},
journal = {SN Computer Science 2022 3:4},
volume = {3},
number = {4},
pages = {1--33},
publisher = {Springer},
abstract = {Air pollution due to the presence of small particles and gases in the atmosphere is a major cause of health problems. In urban areas, where most of the population is concentrated, traffic is a major source of air pollutants (such as nitrogen oxides or $$hbox NO_x$$ and carbon monoxide or CO). Therefore, for smart cities, carrying out an adequate traffic monitoring is a key issue, since it can help citizens to make better decisions and public administrations to define appropriate policies. Thus, citizens could use these data to make appropriate mobility decisions. In the same way, a city council can exploit the collected data for traffic management and for the establishment of suitable traffic policies throughout the city, such as restricting the traffic flow in certain areas. For this purpose, a suitable modelling approach that provides the estimated/predicted values of pollutants at each location is needed. In this paper, an approach followed to model traffic flow and air pollution dispersion in the city of Zaragoza (Spain) is described. Our goal is to estimate the air quality in different areas of the city, to raise awareness and help citizens to make better decisions; for this purpose, traffic data play an important role. In more detail, the proposal presented includes a traffic modelling approach to estimate and predict the amount of traffic at each road segment and hour, by combining historical measurements of real traffic of vehicles and the use of the SUMO traffic simulator on real city roadmaps, along with the application of a trajectory generation strategy that complements the functionalities of SUMO (for example, SUMO's calibrators). Furthermore, a pollution modelling approach is also provided, to estimate the impact of traffic flows in terms of pollutants in the atmosphere: an R package called Vehicular Emissions INventories (VEIN) is used to estimate the amount of $$hbox NO_x$$ generated by the traffic flows by taking into account the vehicular fleet composition (i.e., the types of vehicles, their size and the type of fuel they use) of the studied area. Finally, considering this estimation of $$hbox NO_x$$ , a service capable of offering maps with the prediction of the dispersion of these atmospheric pollutants in the air has been established, which uses the Graz Lagrangian Model (GRAL) and takes into account the meteorological conditions and morphology of the city. The results obtained in the experimental evaluation of the proposal indicate a good accuracy in the modelling of traffic flows, whereas the comparison of the prediction of air pollutants with real measurements shows a general underestimation, due to some limitations of the input data considered. In any case, the results indicate that this first approach can be used for forecasting the air pollution within the city.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Air pollution due to the presence of small particles and gases in the atmosphere is a major cause of health problems. In urban areas, where most of the population is concentrated, traffic is a major source of air pollutants (such as nitrogen oxides or $$hbox NO_x$$ and carbon monoxide or CO). Therefore, for smart cities, carrying out an adequate traffic monitoring is a key issue, since it can help citizens to make better decisions and public administrations to define appropriate policies. Thus, citizens could use these data to make appropriate mobility decisions. In the same way, a city council can exploit the collected data for traffic management and for the establishment of suitable traffic policies throughout the city, such as restricting the traffic flow in certain areas. For this purpose, a suitable modelling approach that provides the estimated/predicted values of pollutants at each location is needed. In this paper, an approach followed to model traffic flow and air pollution dispersion in the city of Zaragoza (Spain) is described. Our goal is to estimate the air quality in different areas of the city, to raise awareness and help citizens to make better decisions; for this purpose, traffic data play an important role. In more detail, the proposal presented includes a traffic modelling approach to estimate and predict the amount of traffic at each road segment and hour, by combining historical measurements of real traffic of vehicles and the use of the SUMO traffic simulator on real city roadmaps, along with the application of a trajectory generation strategy that complements the functionalities of SUMO (for example, SUMO’s calibrators). Furthermore, a pollution modelling approach is also provided, to estimate the impact of traffic flows in terms of pollutants in the atmosphere: an R package called Vehicular Emissions INventories (VEIN) is used to estimate the amount of $$hbox NO_x$$ generated by the traffic flows by taking into account the vehicular fleet composition (i.e., the types of vehicles, their size and the type of fuel they use) of the studied area. Finally, considering this estimation of $$hbox NO_x$$ , a service capable of offering maps with the prediction of the dispersion of these atmospheric pollutants in the air has been established, which uses the Graz Lagrangian Model (GRAL) and takes into account the meteorological conditions and morphology of the city. The results obtained in the experimental evaluation of the proposal indicate a good accuracy in the modelling of traffic flows, whereas the comparison of the prediction of air pollutants with real measurements shows a general underestimation, due to some limitations of the input data considered. In any case, the results indicate that this first approach can be used for forecasting the air pollution within the city.
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 Artículo de revista
En: 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}
}
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.