Pollutants and greenhouse gases in the atmosphere - understanding gas-gas and gas-solid interactions towards a cleaner atmosphere

Informacje na temat projektu

ATMOS

Identyfikator umowy o grant: 872081

DOI

10.3030/872081

Data podpisania przez KE 27 Lutego 2020

Data rozpoczęcia 1 Kwietnia 2020

Data zakończenia 31 Stycznia 2026

Finansowanie w ramach

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Koszt całkowity

€ 892 400,00

Wkład UE

€ 892 400,00

Koordynowany przez

AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS
Spain

CORDIS oferuje możliwość skorzystania z odnośników do publicznie dostępnych publikacji i rezultatów projektów realizowanych w ramach programów ramowych HORYZONT.

Odnośniki do rezultatów i publikacji związanych z poszczególnymi projektami 7PR, a także odnośniki do niektórych konkretnych kategorii wyników, takich jak zbiory danych i oprogramowanie, są dynamicznie pobierane z systemu OpenAIRE .

Rezultaty

Documents, reports (5)

Kinetic studies

Kinetic studies of RO2 radicals with NOx, OH, HO2, and NO3 will be performed a flow tube reactor (with on-line spectroscopy instruments for real time measurement of free radicals, and high resolution mass spectroscopy/synchrotron radiation photoionization mass spectrometry for the monitoring of the reaction products and precursors).

Publication of spectroscopic-SETS

Publication of spectroscopic-SETS (in journal and/or conferences and/or databases)Publication of the excited electronic states of radicals-SET1Publication of the potential energy surfaces and couplings associated with the electronic states relevant for the processes and dynamical description of some of the photodissociation processes leading to intermediate pollutants. Identification of the relevant photodissociation mechanisms-SET 1

Intelligent design of new inorganic materials

Intelligent design of new inorganic materials focused on greenhouse gas sequestration

Collisional parameters

Collisional parameters of the CO2+CO2 system and prelimminary results corresponding to the N2+O2 system

Degradation of VOCs in simulation chambers

Experimental studies and modelling of the degradation of VOCs in simulation chambers. Simultaneous measurements of RO2 radicals and other key intermediate oxygenated VOCs (like CH2O, CHOCHO, ) will improve the accuracy the modelsField measurement will be performed for a quantitative study of the effect of VOCs degradation on the production of atmospheric fine particles and O3.

Websites, patent fillings, videos etc. (2)

Report of the Networking and dissemination activities

Reports of the networking activities will be publihed in the web page. They will contain research work summaries, the index of activities and pictures (sessions and activities)

Report of the winter school

After finishing the ATMOS winter school, the leader of the Winter School (N.Komija), the leader of WP6 and the coordinator will write a report. It will be published in the consortium web page.

Publikacje

Peer reviewed articles (42)

Theoretical Study of Copper Squarate as a Promising Adsorbent for Small Gases Pollutants

Autorzy: Celia Adjal; Nabila Guechtouli; Vicente Timón 2; Francisco Colmenero; Dalila Hammoutène;
Opublikowane w: Molecules, 2024, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules29133140

Theoretical characterization of hydroxyacetone (CH3-CO-CH2OH) in the gas phase. Study of the far infrared region

Autorzy: Islem Ben Chouikha, Ghofrane Ouerfelli, Boutheina Kerkeni, María Luisa Senent
Opublikowane w: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Numer 335, 2025, Strona(/y) 125966, ISSN 1386-1425
Wydawca: Pergamon Press Ltd.
DOI: 10.1016/j.saa.2025.125966

The Formation of C 3 O 3 H 6 Structural Isomers in the Gas Phase through Barrierless Pathways: Formation and Spectroscopic Characterization of Methoxy Acetic Acid

Autorzy: Victoria Gámez; María Luisa Senent
Opublikowane w: Astrophysical journal, Numer 1, 2021, ISSN 0004-637X
Wydawca: University of Chicago Press
DOI: 10.3847/1538-4357/abecdf

Large Amplitude Motions of Pyruvic Acid (CH3-CO-COOH)

Autorzy: Dalbouha, S; Senent. ML
Opublikowane w: Molecules, Vol 26, Iss 4269, Numer 1, 2021, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26144269

Theoretical structural and spectroscopic characterization of peroxyacetic acid (CH3–CO–OOH): study of the far infrared region

Autorzy: Sinda Brahem,Dorsaf Missaoui,Ounaies Yazidi,Faouzi Najar, María Luisa Senent
Opublikowane w: PCCP, 2024, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3cp05783f

Revisiting the massive star-forming complex RCW 122: New millimeter and submillimeter study

Autorzy: N. U. Duronea, L. Bronfman, M. Ortega, L. A. Suad, G. Baume, E. Mendoza, M. Carvajal, S. Cichowolski, E. M. Arnal, R. Finger, M. Merello, R. Gamen
Opublikowane w: Astronomy & Astrophysics, Numer 689, 2024, Strona(/y) A76, ISSN 0004-6361
Wydawca: Springer Verlag
DOI: 10.1051/0004-6361/202349136

A Spectroscopic Description of Asymmetric Isotopologues of CO2

Autorzy: Marisol Bermúdez-Montaña, Marisol Rodríguez Arcos,Miguel Carvajal, Christian Ostertag-Henning, Renato Lemus
Opublikowane w: Journal of Physical Chemistry A, 2023, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.3c00890

A high-level ab initio study of the photodissociation of acetaldehyde

Autorzy: Acetaldehyde is a very relevant atmospheric species whose photodissociation has been extensively studied in the first absorption band both experimentally and theoretically. Very few works have been reported on acetaldehyde photodissociation at higher excitation energies. In this work, the photodissociation dynamics of acetaldehyde is investigated by means of high-level multireference configuration
Opublikowane w: The journal of chemical physics, 2024, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0207362

An <i>ab initio</i> study of the photodissociation of CH₂I and CH₂I⁺

Autorzy: A. Bouallagui; A. Zanchet; L. Bañares; A. García-Vela
Opublikowane w: Physical Chemistry Chemical Physics, Numer 6, 2023, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d3cp01460f

Photodissociation of the CH2Br radical: A theoretical study

Autorzy: F. Charfeddine, A. Zanchet, O. Yazidi, C. A. Cuevas, A. Saiz-Lopez, L. Bañares, A. García-Vela
Opublikowane w: Journal of Chemical Physics, Numer 1, 2024, Strona(/y) 074301, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0187546

Laboratory study of rotationally inelastic collisions of CO2 at low temperatures

Autorzy: C. Alvarez, G.Tejeda, J.M. Fernández.
Opublikowane w: Journal of Chemica Physics, 2024, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0202588

Impact of nonconvergence and various approximations of the partition function on the molecular column densities in the interstellar medium <i>(Corrigendum)</i>

Autorzy: M. Carvajal, C. Favre, I. Kleiner, C. Ceccarelli, E. A. Bergin, D. Fedele
Opublikowane w: Astronomy &amp; Astrophysics, Numer 685, 2024, Strona(/y) C1, ISSN 0004-6361
Wydawca: Springer Verlag
DOI: 10.1051/0004-6361/202449899e

Methanediol CH2(OH)2 and hydroxymethyl CH2OH+: key organicintermediates on the path to complex organic molecules

Autorzy: Cristopher Heyser Valencia, Natalia Inostroza-Pino
Opublikowane w: Astronomy and astrophysics, Numer 6, 2022, ISSN 0004-6361
Wydawca: Springer Verlag
DOI: 10.1051/0004-6361/202243520

Theoretical Spectroscopic Study of Isopropyl Alcohol (CH3-CHOH-CH3)

Autorzy: Mohammed Salah, Khadija Marakchi, Najia Komiha, Maria Luisa Senent
Opublikowane w: Astrophysical Journal, 2024, ISSN 1538-4357
Wydawca: American Astronomical Society
DOI: 10.3847/1538-4357/ad1fef

Excited state quantum phase transitions in the bending spectra of molecules

Autorzy: Jamil Khalouf-Rivera; Francisco Pérez-Bernal; Francisco Pérez-Bernal; Miguel Carvajal; Miguel Carvajal
Opublikowane w: Journal of Quantitative Spectroscopy and Radiative Transfer 261,107436, Numer 00224073, 2021, ISSN 0022-4073
Wydawca: Pergamon Press Ltd.
DOI: 10.1016/j.jqsrt.2020.107436

A biogenic organic molecule involved in the formation of secondaryorganic aerosols: Microwave and millimeter-wave spectroscopy of 3-methylcatechol backed by quantum chemistry

Autorzy: Anthony Roucou, Xiujuan Wang, Jonas Bruckhuisen, Manuel Roca, Colwyn Bracquart,Robin Blanchart, Luyao Zou, Qian Gou, Arnaud Cuisset, Guillaume Dhont
Opublikowane w: Journal of Molecular Structure, 2024, ISSN 0022-2860
Wydawca: Elsevier BV
DOI: 10.1016/j.molstruc.2024.138048

Rotational and Torsional Properties of Various MonosubstitutedIsotopologues of Acetone (CH3−CO−CH3) from Explicitly CorrelatedAb Initio Methods

Autorzy: Samira Dalbouha, Muneerah Mogren Al-Mogren, and María Luisa Senent
Opublikowane w: ACS Earth and Space Chemistry, 2021, ISSN 2472-3452
Wydawca: American Chemical Society
DOI: 10.1021/acsearthspacechem.1c00010

Observations and Chemical Modeling of the Isotopologues of Formaldehyde and the Cations of Formyl and Protonated Formaldehyde in the Hot Molecular Core G331.512–0.103

Autorzy: Edgar Mendoza; Miguel Carvajal; Manuel Merello; Leonardo Bronfman; Heloisa M. Boechat-Roberty
Opublikowane w: Crossref, Numer 7, 2023, ISSN 1538-4357
Wydawca: American Astronomical Society
DOI: 10.3847/1538-4357/ace048

A high-level ab initio study of the photodissociation of the HCCl radical

Autorzy: A. Jaddi, J. Carmona-García, D. Roca-Sanjuán, A. Zanchet, A. Saiz-Lopez, A. García-Vela
Opublikowane w: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Numer 341, 2025, Strona(/y) 126359, ISSN 1386-1425
Wydawca: Pergamon Press Ltd.
DOI: 10.1016/j.saa.2025.126359

The Microwave Rotational Electric Resonance (RER) Spectrumof Benzothiazole

Autorzy: Hamza El Hadki, Kenneth J. Koziol, Oum Keltoum Kabbaj, Najia Komiha, Isabelle Kleiner, Ha Vinh Lam Nguyen
Opublikowane w: Molecules MDPI, 2023, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules28083419

Degeneracy in excited-state quantum phase transitions of two-level bosonic models and its influence on system dynamics

Autorzy: Jamil Khalouf-Rivera, Qian Wang, Lea F. Santos, José-Enrique García-Ramos, Miguel Carvajal, Francisco Pérez-Bernal
Opublikowane w: Physical Review A, Numer 109, 2024, ISSN 2469-9926
Wydawca: American Physics Society
DOI: 10.1103/physreva.109.062219

The Far-Infrared Spectrum of Methoxymethanol (CH3−O−CH2OH): A Theoretical Study

Autorzy: Dorsaf Missaoui, Sinda Brahem, Faouzi Najar, Ounaies Yazidi, and María Luisa Senent
Opublikowane w: ACS Esarth & Space Chemistry, 2024, ISSN 2472-3452
Wydawca: ACS
DOI: 10.1021/acsearthspacechem.4c00053

Reinvestigation of the torsional ground state and the v26 = 1 state of s-trans-isoprene using jet-cooled microwave and infrared spectroscopies: Challenging high barrier internal rotation

Autorzy: Safa Khemissi, Sven Herbers, Iwona Gulaczyk, Marek Kręglewski, Pierre Asselin, Sathapana Chawananon, Ha Vinh Lam Nguyen, Isabelle Kleiner
Opublikowane w: Journal of Quantitative Spectroscopy and Radiative Transfer, Numer 346, 2025, Strona(/y) 109601, ISSN 0022-4073
Wydawca: Pergamon Press Ltd.
DOI: 10.1016/j.jqsrt.2025.109601

Rovibrational Spectroscopy of Trans and Cis Conformers of 2-Furfural from High-Resolution Fourier Transform and QCL Infrared Measurements

Autorzy: Sathapana Chawananon; Pierre Asselin; Jordan A. Claus; Manuel Goubet; Anthony Roucou; Robert Georges; Joanna Sobczuk; Colwyn Bracquart; Olivier Pirali; Arnaud Cuisset
Opublikowane w: Molecules; Volume 28; Numer 10; Pages: 4165, Numer 16, 2023, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules28104165

Barrier to Methyl Internal Rotation and Equilibrium Structureof 2-Methylthiophene Determined by Microwave Spectroscopy

Autorzy: Kenneth J. Koziol, Hamza El Hadki, Arne Lüchow, Natalja Vogt, Jean Demaison, Ha Vinh Lam Nguyen
Opublikowane w: Spectrocopy journal mdpi, 2023, ISSN 2813-446X
Wydawca: MDPI
DOI: 10.3390/spectroscj1010005

An <i>ab initio</i> study of the photodissociation of the vinyl radical

Autorzy: A. Bouallagui; A. Zanchet; L. Bañares; A. García-Vela
Opublikowane w: Crossref, Numer 14639076, 2022, Strona(/y) 7387-7395, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2cp00180b

Symmetries of the squeeze-driven Kerr oscillator

Autorzy: Francesco Iachello; Rodrigo G Cortiñas; Francisco Pérez-Bernal; Lea F Santos
Opublikowane w: Crossref, Numer 12, 2023, ISSN 1751-8113
Wydawca: Institute of Physics Publishing
DOI: 10.1088/1751-8121/ad09eb

DFT-based, Monte Carlo and Grand Canonical Monte Carlo simulations of nitro-organic pollutants 4-nitrophenol, 2-nitrophenol, 9-nitroanthracene and nitrogen trifluoride interacting with water in zeolite imidazole framework (ZIF-8)

Autorzy: Celia Adjal, Nabila Guechtouli, Vicente Timón, Rahma Boussassi, Dalila Hammoutène, María Luisa Senent
Opublikowane w: Computational and Theoretical Chemistry, Numer 1243, 2024, Strona(/y) 114995, ISSN 2210-271X
Wydawca: Elsevier BV
DOI: 10.1016/j.comptc.2024.114995

Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study

Autorzy: Amine Rafik, Abdeljabbar Jaddi, Mohammed Salah, Najia Komiha, Miguel Carvajal, Khadija Marakchi
Opublikowane w: Journal of Molecular Graphics and Modelling, Numer 132, 2024, Strona(/y) 108819, ISSN 1093-3263
Wydawca: Elsevier BV
DOI: 10.1016/j.jmgm.2024.108819

Experimental Polarizability Transition Moments of CO2 for Excited Vibrational States

Autorzy: Carlos Álvarez, Guzmán Tejeda, José M. Fernández
Opublikowane w: Molecules, Numer 29, 2025, Strona(/y) 5103, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules29215103

High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands

Autorzy: Sathapana Chawananon; Manuel Goubet; Olivier Pirali; Robert Georges; Anthony Roucou;Ikram Hadj Said; María Luisa Senent; Arnaud Cuisset ; Pierre Asselin;
Opublikowane w: Journal of chemical physics, 2024, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0213834

Anharmonicity-induced excited-state quantum phase transition in the symmetric phase of the two-dimensional limit of the vibron model

Autorzy: Jamil Khalouf-Rivera; Francisco Pérez-Bernal; Miguel Carvajal
Opublikowane w: Physical Review A 105, 032215, Numer 24699926, 2022, Strona(/y) 032215, ISSN 2469-9926
Wydawca: American Physical Society
DOI: 10.48550/arxiv.2106.11044

Millimeter-Wave Spectroscopy of Methylfuran Isomers: Localvs. Global Treatments of the Internal Rotation

Autorzy: J. Bruckhuisen, S. Chawananon, I.Kleiner, A. Roucou, G. Dhont, C. Bracquart, P. Asselin, A.Cuisset
Opublikowane w: Molecules MDPI, Numer 1, 2022, ISSN 1420-3049
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules27113591

Algebraic vibrational description of the symmetric isotopologues of CO2: 13C16O2, 12C18O2 and 12C17O2

Autorzy: M. Bermúdez-Montaña, M. Rodríguez-Arcos, M. Carvajal, C. Ostertag-Henning, R. Lemus
Opublikowane w: Chemical Physics 557, 111481, Numer 03010104, 2022, ISSN 0301-0104
Wydawca: Elsevier BV
DOI: 10.1016/j.chemphys.2022.111481

Quantum fidelity susceptibility in excited state quantum phase transitions: application to the bending spectra of nonrigid molecules

Autorzy: Jamil Khalouf-Rivera; Miguel Carvajal; Francisco Perez-Bernal
Opublikowane w: SciPost Physics, Vol 12, Iss 1, p 002 (2022), Numer 25424653, 2022, ISSN 2542-4653
Wydawca: SciPost Foundation
DOI: 10.48550/arxiv.2102.12335

Photodissociation of the CH2Cl radical: A high-level <i>ab initio</i> study

Autorzy: F. Charfeddine, O. Yazidi, A. Zanchet, L. Bañares, A. García-Vela
Opublikowane w: The Journal of Chemical Physics, Numer 161, 2024, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/5.0243800

Theoretical structural study of van der Waals complexes between oxazole and atmospheric gases CO2 and N2 for capture applications.

Autorzy: A. Belasri, F. Tahiri, O. Douass, N. Inostroza-Pino, M. Belmouden, H. Bahmann, M. Mogren Al-Mogren, M. L. Senent, S. Dalbouha
Opublikowane w: Open Research Europe, Numer 5, 2025, Strona(/y) 3, ISSN 2732-5121
Wydawca: European Commission
DOI: 10.12688/openreseurope.18925.1

Theoretical Spectroscopic Study of Two Ketones of Atmospheric Interest: Methyl Glyoxal (CH3COCHO) and Methyl Vinyl Ketone (CH3COCH= CH2)

Autorzy: ), I. Toumia, S. Dalbouha, M. Mogren Al-Mogren, O. Yazidia, N. Jaïdane, M. Carvajal, and M.L. Senent
Opublikowane w: Journal of Physical Chemistry A, Numer 10895639, 2022, Strona(/y) 7230-7240, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.2c05653

New SiS destruction and formation routes via neutral-neutral reactions and their fundamental role in interstellar clouds at low- and high-metallicity values

Autorzy: Edgar Mendoza, Samuel F. M. Costa, Miguel Carvajal, Sérgio Pilling, Márcio O. Alves, Breno R. L. Galvão
Opublikowane w: Astronomy &amp; Astrophysics, Numer 687, 2024, Strona(/y) A149, ISSN 0004-6361
Wydawca: Springer Verlag
DOI: 10.1051/0004-6361/202348316

A High-level Ab Initio Study of the Destruction of Methanimine under UV Radiation

Autorzy: A. Bouallagui; A. Zanchet; M. Mogren Al Mogren; L. Bañares; A. García-Vela
Opublikowane w: reponame:Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia, Numer 1, 2023, ISSN 0004-637X
Wydawca: University of Chicago Press
DOI: 10.3847/1538-4357/acf311

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon

Autorzy: Celia Adjal; Vicente Timón; Nabila Guechtouli; Rahma Boussassi; Dalila Hammoutène; María Luisa Senent
Opublikowane w: Journal of physical chemistry A, Numer 4, 2023, Strona(/y) 8146−8158, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.3c03877

Utilisation of CO2 as “Structure Modifier” of Inorganic Solids

Autorzy: M. J. Bennett,I. Dobson, D. M. Benoit, M. G. Francesconi
Opublikowane w: Chemistry A European Journal, 2021, ISSN 0947-6539
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202103608

Other (1)

Theoretical spectroscopic study of acetyl (CH3CO), vinoxy (CH2COH), and 1-methylvinoxy (CH3COCH2) radicals. Barrierless formation processes of acetone in the gas phase

Autorzy: H. El Hadki, V. Gámez, S. Dalbouha, K. Marakchi, O.K. Kabbaj, N. Komiha, M. Carvajal, and M.L. Senent.
Opublikowane w: Open Research Europe, 2022
Wydawca: European Comission
DOI: 10.12688/openreseurope.14073.1