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

Informations projet

ATMOS

N° de convention de subvention: 872081

DOI

10.3030/872081

Date de signature de la CE 27 Février 2020

Date de début 1 Avril 2020

Date de fin 31 Janvier 2026

Financé au titre de

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coût total

€ 892 400,00

Contribution de l’UE

€ 892 400,00

Coordonné par

AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS
Spain

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

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.

Publications

Peer reviewed articles (42)

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

Auteurs: Celia Adjal; Nabila Guechtouli; Vicente Timón 2; Francisco Colmenero; Dalila Hammoutène;
Publié dans: Molecules, 2024, ISSN 1420-3049
Éditeur: 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

Auteurs: Islem Ben Chouikha, Ghofrane Ouerfelli, Boutheina Kerkeni, María Luisa Senent
Publié dans: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Numéro 335, 2025, Page(s) 125966, ISSN 1386-1425
Éditeur: 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

Auteurs: Victoria Gámez; María Luisa Senent
Publié dans: Astrophysical journal, Numéro 1, 2021, ISSN 0004-637X
Éditeur: University of Chicago Press
DOI: 10.3847/1538-4357/abecdf

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

Auteurs: Dalbouha, S; Senent. ML
Publié dans: Molecules, Vol 26, Iss 4269, Numéro 1, 2021, ISSN 1420-3049
Éditeur: 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

Auteurs: Sinda Brahem,Dorsaf Missaoui,Ounaies Yazidi,Faouzi Najar, María Luisa Senent
Publié dans: PCCP, 2024, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d3cp05783f

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

Auteurs: 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
Publié dans: Astronomy & Astrophysics, Numéro 689, 2024, Page(s) A76, ISSN 0004-6361
Éditeur: Springer Verlag
DOI: 10.1051/0004-6361/202349136

A Spectroscopic Description of Asymmetric Isotopologues of CO2

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

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

Auteurs: 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
Publié dans: The journal of chemical physics, 2024, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0207362

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

Auteurs: A. Bouallagui; A. Zanchet; L. Bañares; A. García-Vela
Publié dans: Physical Chemistry Chemical Physics, Numéro 6, 2023, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d3cp01460f

Photodissociation of the CH2Br radical: A theoretical study

Auteurs: F. Charfeddine, A. Zanchet, O. Yazidi, C. A. Cuevas, A. Saiz-Lopez, L. Bañares, A. García-Vela
Publié dans: Journal of Chemical Physics, Numéro 1, 2024, Page(s) 074301, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0187546

Laboratory study of rotationally inelastic collisions of CO2 at low temperatures

Auteurs: C. Alvarez, G.Tejeda, J.M. Fernández.
Publié dans: Journal of Chemica Physics, 2024, ISSN 0021-9606
Éditeur: 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>

Auteurs: M. Carvajal, C. Favre, I. Kleiner, C. Ceccarelli, E. A. Bergin, D. Fedele
Publié dans: Astronomy &amp; Astrophysics, Numéro 685, 2024, Page(s) C1, ISSN 0004-6361
Éditeur: Springer Verlag
DOI: 10.1051/0004-6361/202449899e

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

Auteurs: Cristopher Heyser Valencia, Natalia Inostroza-Pino
Publié dans: Astronomy and astrophysics, Numéro 6, 2022, ISSN 0004-6361
Éditeur: Springer Verlag
DOI: 10.1051/0004-6361/202243520

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

Auteurs: Mohammed Salah, Khadija Marakchi, Najia Komiha, Maria Luisa Senent
Publié dans: Astrophysical Journal, 2024, ISSN 1538-4357
Éditeur: American Astronomical Society
DOI: 10.3847/1538-4357/ad1fef

Excited state quantum phase transitions in the bending spectra of molecules

Auteurs: Jamil Khalouf-Rivera; Francisco Pérez-Bernal; Francisco Pérez-Bernal; Miguel Carvajal; Miguel Carvajal
Publié dans: Journal of Quantitative Spectroscopy and Radiative Transfer 261,107436, Numéro 00224073, 2021, ISSN 0022-4073
Éditeur: 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

Auteurs: Anthony Roucou, Xiujuan Wang, Jonas Bruckhuisen, Manuel Roca, Colwyn Bracquart,Robin Blanchart, Luyao Zou, Qian Gou, Arnaud Cuisset, Guillaume Dhont
Publié dans: Journal of Molecular Structure, 2024, ISSN 0022-2860
Éditeur: 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

Auteurs: Samira Dalbouha, Muneerah Mogren Al-Mogren, and María Luisa Senent
Publié dans: ACS Earth and Space Chemistry, 2021, ISSN 2472-3452
Éditeur: 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

Auteurs: Edgar Mendoza; Miguel Carvajal; Manuel Merello; Leonardo Bronfman; Heloisa M. Boechat-Roberty
Publié dans: Crossref, Numéro 7, 2023, ISSN 1538-4357
Éditeur: American Astronomical Society
DOI: 10.3847/1538-4357/ace048

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

Auteurs: A. Jaddi, J. Carmona-García, D. Roca-Sanjuán, A. Zanchet, A. Saiz-Lopez, A. García-Vela
Publié dans: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Numéro 341, 2025, Page(s) 126359, ISSN 1386-1425
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.saa.2025.126359

The Microwave Rotational Electric Resonance (RER) Spectrumof Benzothiazole

Auteurs: Hamza El Hadki, Kenneth J. Koziol, Oum Keltoum Kabbaj, Najia Komiha, Isabelle Kleiner, Ha Vinh Lam Nguyen
Publié dans: Molecules MDPI, 2023, ISSN 1420-3049
Éditeur: 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

Auteurs: Jamil Khalouf-Rivera, Qian Wang, Lea F. Santos, José-Enrique García-Ramos, Miguel Carvajal, Francisco Pérez-Bernal
Publié dans: Physical Review A, Numéro 109, 2024, ISSN 2469-9926
Éditeur: American Physics Society
DOI: 10.1103/physreva.109.062219

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

Auteurs: Dorsaf Missaoui, Sinda Brahem, Faouzi Najar, Ounaies Yazidi, and María Luisa Senent
Publié dans: ACS Esarth & Space Chemistry, 2024, ISSN 2472-3452
Éditeur: 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

Auteurs: Safa Khemissi, Sven Herbers, Iwona Gulaczyk, Marek Kręglewski, Pierre Asselin, Sathapana Chawananon, Ha Vinh Lam Nguyen, Isabelle Kleiner
Publié dans: Journal of Quantitative Spectroscopy and Radiative Transfer, Numéro 346, 2025, Page(s) 109601, ISSN 0022-4073
Éditeur: 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

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

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

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

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

Auteurs: A. Bouallagui; A. Zanchet; L. Bañares; A. García-Vela
Publié dans: Crossref, Numéro 14639076, 2022, Page(s) 7387-7395, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d2cp00180b

Symmetries of the squeeze-driven Kerr oscillator

Auteurs: Francesco Iachello; Rodrigo G Cortiñas; Francisco Pérez-Bernal; Lea F Santos
Publié dans: Crossref, Numéro 12, 2023, ISSN 1751-8113
Éditeur: 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)

Auteurs: Celia Adjal, Nabila Guechtouli, Vicente Timón, Rahma Boussassi, Dalila Hammoutène, María Luisa Senent
Publié dans: Computational and Theoretical Chemistry, Numéro 1243, 2024, Page(s) 114995, ISSN 2210-271X
Éditeur: 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

Auteurs: Amine Rafik, Abdeljabbar Jaddi, Mohammed Salah, Najia Komiha, Miguel Carvajal, Khadija Marakchi
Publié dans: Journal of Molecular Graphics and Modelling, Numéro 132, 2024, Page(s) 108819, ISSN 1093-3263
Éditeur: Elsevier BV
DOI: 10.1016/j.jmgm.2024.108819

Experimental Polarizability Transition Moments of CO2 for Excited Vibrational States

Auteurs: Carlos Álvarez, Guzmán Tejeda, José M. Fernández
Publié dans: Molecules, Numéro 29, 2025, Page(s) 5103, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules29215103

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

Auteurs: Sathapana Chawananon; Manuel Goubet; Olivier Pirali; Robert Georges; Anthony Roucou;Ikram Hadj Said; María Luisa Senent; Arnaud Cuisset ; Pierre Asselin;
Publié dans: Journal of chemical physics, 2024, ISSN 0021-9606
Éditeur: 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

Auteurs: Jamil Khalouf-Rivera; Francisco Pérez-Bernal; Miguel Carvajal
Publié dans: Physical Review A 105, 032215, Numéro 24699926, 2022, Page(s) 032215, ISSN 2469-9926
Éditeur: American Physical Society
DOI: 10.48550/arxiv.2106.11044

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

Auteurs: J. Bruckhuisen, S. Chawananon, I.Kleiner, A. Roucou, G. Dhont, C. Bracquart, P. Asselin, A.Cuisset
Publié dans: Molecules MDPI, Numéro 1, 2022, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules27113591

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

Auteurs: M. Bermúdez-Montaña, M. Rodríguez-Arcos, M. Carvajal, C. Ostertag-Henning, R. Lemus
Publié dans: Chemical Physics 557, 111481, Numéro 03010104, 2022, ISSN 0301-0104
Éditeur: 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

Auteurs: Jamil Khalouf-Rivera; Miguel Carvajal; Francisco Perez-Bernal
Publié dans: SciPost Physics, Vol 12, Iss 1, p 002 (2022), Numéro 25424653, 2022, ISSN 2542-4653
Éditeur: SciPost Foundation
DOI: 10.48550/arxiv.2102.12335

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

Auteurs: F. Charfeddine, O. Yazidi, A. Zanchet, L. Bañares, A. García-Vela
Publié dans: The Journal of Chemical Physics, Numéro 161, 2024, ISSN 0021-9606
Éditeur: 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.

Auteurs: A. Belasri, F. Tahiri, O. Douass, N. Inostroza-Pino, M. Belmouden, H. Bahmann, M. Mogren Al-Mogren, M. L. Senent, S. Dalbouha
Publié dans: Open Research Europe, Numéro 5, 2025, Page(s) 3, ISSN 2732-5121
Éditeur: 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)

Auteurs: ), I. Toumia, S. Dalbouha, M. Mogren Al-Mogren, O. Yazidia, N. Jaïdane, M. Carvajal, and M.L. Senent
Publié dans: Journal of Physical Chemistry A, Numéro 10895639, 2022, Page(s) 7230-7240, ISSN 1089-5639
Éditeur: 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

Auteurs: Edgar Mendoza, Samuel F. M. Costa, Miguel Carvajal, Sérgio Pilling, Márcio O. Alves, Breno R. L. Galvão
Publié dans: Astronomy &amp; Astrophysics, Numéro 687, 2024, Page(s) A149, ISSN 0004-6361
Éditeur: Springer Verlag
DOI: 10.1051/0004-6361/202348316

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

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

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

Auteurs: Celia Adjal; Vicente Timón; Nabila Guechtouli; Rahma Boussassi; Dalila Hammoutène; María Luisa Senent
Publié dans: Journal of physical chemistry A, Numéro 4, 2023, Page(s) 8146−8158, ISSN 1089-5639
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpca.3c03877

Utilisation of CO2 as “Structure Modifier” of Inorganic Solids

Auteurs: M. J. Bennett,I. Dobson, D. M. Benoit, M. G. Francesconi
Publié dans: Chemistry A European Journal, 2021, ISSN 0947-6539
Éditeur: 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

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