Teléfono:
Email: uxue@unizar.es
Address: Office 4.1.01 Aragón Institute Engineering Research (I3A) R&D Building 50018 Zaragoza, Spain
SOBRE MÍ
Research interests
- High temperature chemistry
- Combustion
- Chemical kinetic modelling
- Biofuel conversion
- Thermochemical processes
- Minimization of pollutant emissions (NOx, SO2, PAH, soot, etc)
PUBLICATIONS
2024
Alzueta, María U; Pérez, Teresa; Marrodán, Lorena
Oxidation of methylamine (CH3NH2)/CH4/NO mixtures in an atmospheric-pressure flow reactor Artículo de revista
En: 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.
García-Ruiz, Pedro; Salas, Iris; Casanova, Eva; Bilbao, Rafael; Alzueta, María U
Experimental and Modeling High-Pressure Study of Ammonia–Methane Oxidation in a Flow Reactor Artículo de revista
En: Energy & Fuels, vol. 38, no 2, pp. 1399–1415, 2024, ISSN: 0887-0624, (Publisher: American Chemical Society).
@article{garcia-ruiz_experimental_2024,
title = {Experimental and Modeling High-Pressure Study of Ammonia–Methane Oxidation in a Flow Reactor},
author = {Pedro García-Ruiz and Iris Salas and Eva Casanova and Rafael Bilbao and María U Alzueta},
url = {https://doi.org/10.1021/acs.energyfuels.3c03959},
doi = {10.1021/acs.energyfuels.3c03959},
issn = {0887-0624},
year = {2024},
date = {2024-01-01},
urldate = {2024-01-01},
journal = {Energy & Fuels},
volume = {38},
number = {2},
pages = {1399–1415},
abstract = {The present work deals with an experimental and modeling analysis of the oxidation of ammonia–methane mixtures at high pressure (up to 40 bar) in the 550–1250 K temperature range using a quartz tubular reactor and argon as a diluent. The impact of temperature, pressure, oxygen stoichiometry, and CH4/NH3 ratio has been analyzed on the concentrations of NH3, NO2, N2O, NO, N2, HCN, CH4, CO, and CO2 obtained as main products of the ammonia–methane mixture oxidation. The main results obtained indicate that increasing either the pressure, CH4/NH3 ratio, or stoichiometry results in a shift of NH3 and CH4 conversion to lower temperatures. The effect of pressure is particularly significant in the low range of pressures studied. The main products of ammonia oxidation are N2, NO, and N2O while NO2 concentrations are below the detection limit for all of the conditions considered. The N2O formation is favored by increasing the CH4/NH3 ratio and stoichiometry. The experimental results are simulated and interpreted in terms of an updated detailed chemical kinetic mechanism, which, in general, is able to describe well the conversion of both NH3 and CH4 under almost all of the studied conditions. Nevertheless, some discrepancies are found between the experimental results and model calculations.},
note = {Publisher: American Chemical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The present work deals with an experimental and modeling analysis of the oxidation of ammonia–methane mixtures at high pressure (up to 40 bar) in the 550–1250 K temperature range using a quartz tubular reactor and argon as a diluent. The impact of temperature, pressure, oxygen stoichiometry, and CH4/NH3 ratio has been analyzed on the concentrations of NH3, NO2, N2O, NO, N2, HCN, CH4, CO, and CO2 obtained as main products of the ammonia–methane mixture oxidation. The main results obtained indicate that increasing either the pressure, CH4/NH3 ratio, or stoichiometry results in a shift of NH3 and CH4 conversion to lower temperatures. The effect of pressure is particularly significant in the low range of pressures studied. The main products of ammonia oxidation are N2, NO, and N2O while NO2 concentrations are below the detection limit for all of the conditions considered. The N2O formation is favored by increasing the CH4/NH3 ratio and stoichiometry. The experimental results are simulated and interpreted in terms of an updated detailed chemical kinetic mechanism, which, in general, is able to describe well the conversion of both NH3 and CH4 under almost all of the studied conditions. Nevertheless, some discrepancies are found between the experimental results and model calculations.
2023
Alzueta, María U; Salas, Iris; Hashemi, Hamid; Glarborg, Peter
CO assisted NH3 oxidation Artículo de revista
En: Combustion and Flame, vol. 257, pp. 112438, 2023, ISSN: 0010-2180.
@article{alzueta_co_2023,
title = {CO assisted NH3 oxidation},
author = {María U Alzueta and Iris Salas and Hamid Hashemi and Peter Glarborg},
url = {https://www.sciencedirect.com/science/article/pii/S0010218022004552},
doi = {10.1016/j.combustflame.2022.112438},
issn = {0010-2180},
year = {2023},
date = {2023-11-01},
urldate = {2023-11-01},
journal = {Combustion and Flame},
volume = {257},
pages = {112438},
series = {James A. Miller Special Commemorative Issue},
abstract = {In the present work, experimental results from the literature on the effect of CO on the NH3 oxidation in the absence and presence of NO are supplemented with novel flow reactor results and interpreted in terms of a detailed chemical kinetic model. The kinetic model provides a satisfactory prediction over a wide range of conditions for oxidation in flow reactors and for flame speeds of CO/NH3. With increasing levels of CO, the generation of chain carriers gradually shifts from being controlled by the amine reaction subset to being dominated by the oxidation chemistry of CO, facilitating reaction at lower temperatures. At elevated temperature, presence of CO causes a change in selectivity of NH3 oxidation from N2 to NO. The present work provides a thorough evaluation of the amine subset of the reaction mechanism for the investigated conditions and offers a kinetic model that reliably can be used for post-flame oxidation modeling in engines and gas turbines fueled by ammonia with a hydrocarbon or alcohol as co-fuel.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In the present work, experimental results from the literature on the effect of CO on the NH3 oxidation in the absence and presence of NO are supplemented with novel flow reactor results and interpreted in terms of a detailed chemical kinetic model. The kinetic model provides a satisfactory prediction over a wide range of conditions for oxidation in flow reactors and for flame speeds of CO/NH3. With increasing levels of CO, the generation of chain carriers gradually shifts from being controlled by the amine reaction subset to being dominated by the oxidation chemistry of CO, facilitating reaction at lower temperatures. At elevated temperature, presence of CO causes a change in selectivity of NH3 oxidation from N2 to NO. The present work provides a thorough evaluation of the amine subset of the reaction mechanism for the investigated conditions and offers a kinetic model that reliably can be used for post-flame oxidation modeling in engines and gas turbines fueled by ammonia with a hydrocarbon or alcohol as co-fuel.
Alzueta, María U; Abián, María; Elvira, I.; Mercader, Víctor D; Sieso, L.
Unraveling the NO reduction mechanisms occurring during the combustion of NH3/CH4 mixtures Artículo de revista
En: Combustion and Flame, vol. 257, pp. 112531, 2023, ISSN: 0010-2180.
@article{alzueta_unraveling_2023,
title = {Unraveling the NO reduction mechanisms occurring during the combustion of NH3/CH4 mixtures},
author = {María U Alzueta and María Abián and I. Elvira and Víctor D Mercader and L. Sieso},
url = {https://www.sciencedirect.com/science/article/pii/S0010218022005405},
doi = {10.1016/j.combustflame.2022.112531},
issn = {0010-2180},
year = {2023},
date = {2023-11-01},
urldate = {2023-11-01},
journal = {Combustion and Flame},
volume = {257},
pages = {112531},
series = {James A. Miller Special Commemorative Issue},
abstract = {The interaction between NH3, CH4 and NO under different conditions of interest for combustion applications is analyzed, from both experimental and kinetic modeling points of view. Reduction of NO by reburn and by SNCR (selective non-catalytic reduction) strategies is evaluated, through an extense systematic study of the influence of the main variables of interest for NO reduction, by means of laboratory flow-reactor experiments at atmospheric pressure. Variables analyzed include: temperature in the 700 to 1500 K range, air stoichiometry from fuel-rich (λ = 0.31) to fuel-lean conditions (λ = 2.21), NH3/CH4 ratio in the 0.4 to 10.78 range, NH3/NO ratio in the 0.49 to 2.60 range the, and CH4/NO ratio in the 0.37 to 1.98 range, dilution level, and bath gas by using nitrogen and argon, the latter to allow the precise determination of nitrogen balances. Results are interpreted using a literature reaction mechanism, together with reaction pathway analysis tools, and the main findings are discussed. Results indicate that ammonia promotes the conversion of methane, while methane inhibits the conversion of ammonia, due to the competition for radicals of both components in the mixture. The interaction of ammonia and methane implies that the reduction of NO by NH3/CH4 mixtures is comparatively lower than the reduction obtained by NH3 and CH4 independently. Implications for practical applications of the reduction of NO by the studied mixtures are discussed.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The interaction between NH3, CH4 and NO under different conditions of interest for combustion applications is analyzed, from both experimental and kinetic modeling points of view. Reduction of NO by reburn and by SNCR (selective non-catalytic reduction) strategies is evaluated, through an extense systematic study of the influence of the main variables of interest for NO reduction, by means of laboratory flow-reactor experiments at atmospheric pressure. Variables analyzed include: temperature in the 700 to 1500 K range, air stoichiometry from fuel-rich (λ = 0.31) to fuel-lean conditions (λ = 2.21), NH3/CH4 ratio in the 0.4 to 10.78 range, NH3/NO ratio in the 0.49 to 2.60 range the, and CH4/NO ratio in the 0.37 to 1.98 range, dilution level, and bath gas by using nitrogen and argon, the latter to allow the precise determination of nitrogen balances. Results are interpreted using a literature reaction mechanism, together with reaction pathway analysis tools, and the main findings are discussed. Results indicate that ammonia promotes the conversion of methane, while methane inhibits the conversion of ammonia, due to the competition for radicals of both components in the mixture. The interaction of ammonia and methane implies that the reduction of NO by NH3/CH4 mixtures is comparatively lower than the reduction obtained by NH3 and CH4 independently. Implications for practical applications of the reduction of NO by the studied mixtures are discussed.
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}
}