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
2024
Marrodán, Lorena; Pérez, Teresa; Alzueta, María U
Conversion of methylamine in a flow reactor and its interaction with NO Journal Article
In: 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.
Alzueta, María U; Pérez, Teresa; Marrodán, Lorena
Oxidation of methylamine (CH3NH2)/CH4/NO mixtures in an atmospheric-pressure flow reactor Journal Article
In: Proceedings of the Combustion Institute, vol. 40, no. 1, pp. 105456, 2024, ISSN: 1540-7489.
@article{alzueta_oxidation_2024,
title = {Oxidation of methylamine (CH3NH2)/CH4/NO mixtures in an atmospheric-pressure flow reactor},
author = {María U Alzueta and Teresa Pérez and Lorena Marrodán},
url = {https://www.sciencedirect.com/science/article/pii/S1540748924002645},
doi = {10.1016/j.proci.2024.105456},
issn = {1540-7489},
year = {2024},
date = {2024-01-01},
urldate = {2024-01-01},
journal = {Proceedings of the Combustion Institute},
volume = {40},
number = {1},
pages = {105456},
abstract = {The oxidation of methylamine (CH3NH2) and methane mixtures has been studied by experiments in a flow reactor at atmospheric pressure and temperatures of 350–1450 K. In addition to temperature, stoichiometry (ranging from fuel-rich to fuel-lean conditions) and the presence of NO have been evaluated. Several diagnostic techniques have been used to experimentally quantify many different species: gas chromatography, Fourier Transform Infra-red spectroscopy (FTIR) and an infra-red NO analyzer. Results show a negligible influence of stoichiometry both on the conversion of MEA and CH4 in the absence of NO, while the presence of NO acts to inhibit the conversion of CH4 with no appreciable influence on MEA conversion. This indicates the complex interaction occurring in the MEA/CH4/NO mixtures, for which the mechanism is not able to properly predict the conversion of CH4 in the presence of NO, while the rest of compounds are well reproduced both in the absence and presence of NO. This fact, together with the probable formation of species containing C and N, due to the presence of additional unidentified species and the deep analysis of the mass balances carried out, supports the idea of the formation of C-N species, not clearly identified so far. The literature mechanism used in simulations has provided good results in reproducing most of the species and conditions considered. The largest discrepancy has been observed for CH4 conversion in the presence of NO, supporting the existence of missing interactions in the mechanism.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The oxidation of methylamine (CH3NH2) and methane mixtures has been studied by experiments in a flow reactor at atmospheric pressure and temperatures of 350–1450 K. In addition to temperature, stoichiometry (ranging from fuel-rich to fuel-lean conditions) and the presence of NO have been evaluated. Several diagnostic techniques have been used to experimentally quantify many different species: gas chromatography, Fourier Transform Infra-red spectroscopy (FTIR) and an infra-red NO analyzer. Results show a negligible influence of stoichiometry both on the conversion of MEA and CH4 in the absence of NO, while the presence of NO acts to inhibit the conversion of CH4 with no appreciable influence on MEA conversion. This indicates the complex interaction occurring in the MEA/CH4/NO mixtures, for which the mechanism is not able to properly predict the conversion of CH4 in the presence of NO, while the rest of compounds are well reproduced both in the absence and presence of NO. This fact, together with the probable formation of species containing C and N, due to the presence of additional unidentified species and the deep analysis of the mass balances carried out, supports the idea of the formation of C-N species, not clearly identified so far. The literature mechanism used in simulations has provided good results in reproducing most of the species and conditions considered. The largest discrepancy has been observed for CH4 conversion in the presence of NO, supporting the existence of missing interactions in the mechanism.
2022
Marrodán, Lorena; Millera, Ángela; Bilbao, Rafael; Alzueta, María U
An experimental and modeling study of acetylene-dimethyl ether mixtures oxidation at high-pressure Journal Article
In: 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 Journal Article
In: 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 Journal Article
In: 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.