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201. Ion-induced molecular growth in clusters of small hydrocarbon chains

Author

Gatchell, Michael, primary, Delaunay, Rudy, additional, D'Angelo, Giovanna, additional, Mika, Arkadiusz, additional, Kulyk, Kostiantyn, additional, Domaracka, Alicja, additional, Rousseau, Patrick, additional, Zettergren, Henning, additional, Huber, Bernd A., additional, and Cederquist, Henrik, additional

Published
2017
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203. Production of doubly-charged highly reactive species from the long-chain amino acid GABA initiated by Ar9+ionization

Author

Piekarski, Dariusz Grzegorz, primary, Delaunay, Rudy, additional, Mika, Arkadiusz, additional, Maclot, Sylvain, additional, Adoui, Lamri, additional, Martín, Fernando, additional, Alcamí, Manuel, additional, Huber, Bernd A., additional, Rousseau, Patrick, additional, Díaz-Tendero, Sergio, additional, and Domaracka, Alicja, additional

Published
2017
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204. Molecular dynamics studies of impulse driven reactions in molecules and molecular clusters

Author

Henning T. Schmidt, Manuel Alcamí, Tao Chen, Alicja Domaracka, Lamri Adoui, Mark H. Stockett, Patrick Rousseau, F. Martín, Henrik Cederquist, Henning Zettergren, R. Delaunay, B A Hubert, Yang Wang, Michael Gatchell, and UAM. Departamento de Química

Subjects
History, Atoms, Chemistry, Atoms in molecules, Química, Impulse (physics), Molecules, Condensed matter physics, Molecular physics, Computer Science Applications, Education, Molecular dynamics, Covalent bond, Cluster (physics), Molecule, Nuclear Experiment, Reaction kinetics
Abstract

We have used molecular dynamics methods to study collisions between atoms and molecules or molecular clusters. We find that these collisions may yield highly reactive molecular fragments and efficient intracluster covalent bond-forming reactions in the cluster. There is a good agreement between our simulations and various experimental results.

Published
2015

205. Unusual hydrogen and hydroxyl migration in the fragmentation of excited doubly-positively-charged amino acids in the gas phase

Author

Bernd A. Huber, Dariusz G. Piekarski, Sergio Díaz-Tendero, R. Delaunay, Fernando Martín, Alicja Domaracka, Patrick Rousseau, Sylvain Maclot, Manuel Alcamí, Lamri Adoui, and UAM. Departamento de Química

Subjects
chemistry.chemical_classification, History, Hydrogen, Mass spectrometry, Coulomb explosion, Chemistry, chemistry.chemical_element, Química, Condensed matter physics, Computer Science Applications, Education, Gas phase, Ion, Amino acid, Fragmentation (mass spectrometry), Chemical physics, Computational chemistry, Excited state, Molecule, Amino acids, Gases, Nuclear Experiment
Abstract

We present a combined experimental and theoretical study of the fragmentation of doubly-positively- charged amino acids in the gas phase. The combination of ab initio molecular dynamics simulations with ion- molecule collisions followed by multiple-coincidence mass spectrometric techniques, allows us to obtain a complete picture of the fragmentation dynamics. In addition to the expected Coulomb explosion, we have found evidence of hydrogen and hydroxyl-group migration processes, which leads to unusual fragmentation products.

Published
2015

206. Slow ion interaction with N-methylglycine and N-acetylglycine

Author

Bernd A. Huber, Sergio Diaz Tendero, Jaroslav Kocisek, Dariusz Grzegorz Piekarskh, Alicja Domaracka, Fernando Martín, Lamri Adoui, Patrick Rousseau, Janina Kopyra, R. Delaunay, Manuel Alcamí, and UAM. Departamento de Química

Subjects
chemistry.chemical_classification, History, Ionization, Stereochemistry, Diol, Química, Molecules, Condensed matter physics, Tautomer, Computer Science Applications, Education, Amino acid, Ionization of gases, chemistry.chemical_compound, chemistry, Fragmentation (mass spectrometry), Glycine, Molecule, Peptide bond
Abstract

N-acetyl glycine and N-methyl glycine molecules in the gas phase are ionized by electron exchange with slow O6+ ions at an energy of 48 keV. After ionization, the methyl and acetyl substituted glycines dissociate into fragments analogous to that resulting from ionization and fragmentation of amino acids and peptides, respectively. N-acetylglycine which contains a peptide bond also effectively tautomerizes to the diol form. Such tautomerization is typical for amino acids, however, we show that the tautomerization mechanism of the N-acetylglycine is different.

Published
2015

207. N-Acetylglycine Cation Tautomerization Enabled by the Peptide Bond

Author

R. Delaunay, Lamri Adoui, Alicja Domaracka, Jaroslav Kočišek, Manuel Alcamí, Patrick Rousseau, Sergio Díaz-Tendero, Fernando Martín, Janina Kopyra, Dariusz G. Piekarski, Bernd A. Huber, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Departamento de Qímica, Módulo 13, Universidad Autónoma de Madrid, Departamento de Qímica, Siedlce University of Natural Sciences and Humanities, Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), and Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Biomolecules, Quantitative Biology::Biomolecules, Molecular Structure, Chemistry, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], Glycine, Collisions of ions and atomic/molecular targets, Tautomer, Peptide Fragments, Ion, Microsecond, Peptide bond, Fragmentation (mass spectrometry), Models, Chemical, Computational chemistry, Fragmentation, Ionization, Cations, Molecule, Quantum Theory, Density functional theory, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Tautomerization
Abstract

International audience; We present a combined experimental and theoretical study of the ionization of N-acetylglycine molecules by 48 keV O6+ ions. We focus on the single ionization channel of this interaction. In addition to the prompt fragmentation of the N-acetylglycine cation, we also observe the formation of metastable parent ions with lifetimes in the microsecond range. On the basis of density functional theory calculations, we assign these metastable ions to the diol tautomer of N-acetylglycine. In comparison with the simple amino acids, the tautomerization rate is higher because of the presence of the peptide bond. The study of a simple biologically relevant molecule containing a peptide bond allows us to demonstrate how increasing the complexity of the structure influences the behavior of the ionized molecule.

Published
2015

209. Molecular Growth Inside of Polycyclic Aromatic Hydrocarbon Clusters Induced by Ion Collisions

Author

Henrik Cederquist, Fernando Martín, Henning Zettergren, Mark H. Stockett, Sylvain Maclot, Bernd A. Huber, Tao Chen, Patrick Rousseau, Yang Wang, R. Delaunay, Alicja Domaracka, Michael Gatchell, Lamri Adoui, Manuel Alcamí, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), Department of Physics [Stockholm], Stockholm University, Departamento de Qímica, Módulo 13, Universidad Autónoma de Madrid, Departamento de Qímica, Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Polycyclic aromatic hydrocarbon, Collisions of ions and atomic/molecular targets, 01 natural sciences, 7. Clean energy, Ion, Molecular dynamics, chemistry.chemical_compound, Saturn, 0103 physical sciences, Cluster (physics), Molecule, General Materials Science, Physical and Theoretical Chemistry, 010306 general physics, 010303 astronomy & astrophysics, Physics, chemistry.chemical_classification, Polycyclic Aromatic Hydrocarbons PAHs, Reactivity, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], chemistry, 13. Climate action, Chemical physics, Cluster, Yield (chemistry), Pyrene, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Atomic physics
Abstract

International audience; The present work combines experimental and theoretical studies of the collision between keV ion projectiles and clusters of pyrene, one of the simplest polycyclic aromatic hydrocarbons (PAHs). Intracluster growth processes induced by ion collisions lead to the formation of a wide range of new molecules with masses larger than that of the pyrene molecule. The efficiency of these processes is found to strongly depend on the mass and velocity of the incoming projectile. Classical molecular dynamics simulations of the entire collision process—from the ion impact (nuclear scattering) to the formation of new molecular species—reproduce the essential features of the measured molecular growth process and also yield estimates of the related absolute cross sections. More elaborate density functional tight binding calculations yield the same growth products as the classical simulations. The present results could be relevant to understand the physical chemistry of the PAH-rich upper atmosphere of Saturn’s moon Titan.

Published
2015

210. Heavy ion irradiation of crystalline water ice - Cosmic ray amorphisation cross-section and sputtering yield

Author

E. F. da Silveira, Alicja Domaracka, Emmanuel Dartois, B. Augé, J. J. Ding, X. Y. Lv, Rosario Brunetto, Philippe Boduch, O. Kamalou, Hermann Rothard, J.C. Thomas, Marin Chabot, Institut d'astrophysique spatiale (IAS), Université Paris-Sud - Paris 11 (UP11)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Centre National d’Études Spatiales [Paris] (CNES), Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Institut de Physique Nucléaire d'Orsay (IPNO), Université Paris-Sud - Paris 11 (UP11)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Grand Accélérateur National d'Ions Lourds (GANIL), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Sud - Paris 11 (UP11)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Paris-Sud - Paris 11 (UP11), and Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)

Subjects
Astrochemistry, 010504 meteorology & atmospheric sciences, Infrared, Astrophysics::High Energy Astrophysical Phenomena, Context (language use), Cosmic ray, Astrophysics, 01 natural sciences, 7. Clean energy, Fluence, Physics::Geophysics, Condensed Matter::Materials Science, Sputtering, 0103 physical sciences, Irradiation, 010303 astronomy & astrophysics, Physics::Atmospheric and Oceanic Physics, 0105 earth and related environmental sciences, Physics, [PHYS.PHYS.PHYS-ATOM-PH]Physics [physics]/Physics [physics]/Atomic Physics [physics.atom-ph], cosmic rays – dust, Astronomy and Astrophysics, Amorphous solid, 13. Climate action, Space and Planetary Science, extinction – astrochemistry – molecular processes – solid state: volatile – ISM: abundances, Astrophysics::Earth and Planetary Astrophysics, Atomic physics
Abstract

Expérience GANIL/IRSSUD/SME/LISE; International audience; Under cosmic irradiation, the interstellar water ice mantles evolve towards a compact amorphous state. Crystalline ice amorphisationwas previously monitored mainly in the keV to hundreds of keV ion energies.Aims. We experimentally investigate heavy ion irradiation amorphisation of crystalline ice, at high energies closer to true cosmic rays,and explore the water-ice sputtering yield.Methods. We irradiated thin crystalline ice films with MeV to GeV swift ion beams, produced at the GANIL accelerator. The iceinfrared spectral evolution as a function of fluence is monitored with in-situ infrared spectroscopy (induced amorphisation of theinitial crystalline state into a compact amorphous phase).Results. The crystalline ice amorphisation cross-section is measured in the high electronic stopping-power range for different temperatures.At large fluence, the ice sputtering is measured on the infrared spectra, and the fitted sputtering-yield dependence, combinedwith previous measurements, is quadratic over three decades of electronic stopping power.Conclusions. The final state of cosmic ray irradiation for porous amorphous and crystalline ice, as monitored by infrared spectroscopy,is the same, but with a large difference in cross-section, hence in time scale in an astrophysical context. The cosmic ray water-icesputtering rates compete with the UV photodesorption yields reported in the literature. The prevalence of direct cosmic ray sputteringover cosmic-ray induced photons photodesorption may be particularly true for ices strongly bonded to the ice mantles surfaces, suchas hydrogen-bonded ice structures or more generally the so-called polar ices.

Published
2015

211. Compaction of porous ices rich in water by swift heavy ions

Author

C. Mejía, Philippe Boduch, A. L. F. de Barros, Emmanuel Dartois, Alicja Domaracka, E. F. da Silveira, Hermann Rothard, E. Seperuelo Duarte, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Departamento de Disciplinas Basicas e Gerais (CEFET-RJ), CEFET-RJ, Pontifical Catholic University of Rio de Janeiro (PUC), Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Caen Normandie (UNICAEN), and Normandie Université (NU)

Subjects
Materials science, Ion beam, [SDU.ASTR]Sciences of the Universe [physics]/Astrophysics [astro-ph], Compaction, Analytical chemistry, Dangling bond, Infrared spectroscopy, Astronomy and Astrophysics, 01 natural sciences, Ion, Absorbance, 13. Climate action, Space and Planetary Science, 0103 physical sciences, Irradiation, Atomic physics, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 010306 general physics, Spectroscopy, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], 010303 astronomy & astrophysics, ComputingMilieux_MISCELLANEOUS
Abstract

Porous water ice and water ice mixtures H 2 O:X (X = CO, CO 2 and CH 4 ) produced at 15 K, with film thicknesses in the 0.5–1 μm range, were irradiated by swift ions and monitored by mid-infrared spectroscopy (FTIR). The analysis of the evolution of the pure water ice infrared absorption on ion beam dose reveals a strong correlation among three quantities: (i) the absorbance of the most intense band (3250 cm −1 ), (ii) the wavelength of the maximum absorbance of this band and (iii) the absorbance of the OH-dangling bonds. This correlation is interpreted as indications of the water ice compaction by irradiation: as the beam fluence increases, the ice porosity decreases, the dangling bond peaks collapse and the area and position of the 3250 cm −1 band vary exponentially, all of them evolving with the same compaction cross section ( σ c ). The linear dependence σ c ∝ S e ( S e being the electronic stopping power) is observed for both pure and mixed water ices, confirming previous results. We suggests that the infrared absorption A -value varies with dose as ( 1 - ζ e - D / D 0 ) during the compaction process ( D 0 = 0.2 eV/molec being the effective energy density to eliminate the OH-db, and ζ is a parameter characterizing the porosity). These findings may be used as a diagnostic tool to probe the morphology of water ices occurring in the outer Solar System and in the ISM.

Published
2015

212. Formation of H2 from internally heated polycyclic aromatic hydrocarbons: Excitation energy dependence

Author

Alexander G. G. M. Tielens, Mark H. Stockett, Lamri Adoui, Henning T. Schmidt, Alicja Domaracka, Henning Zettergren, R. Delaunay, Tao Chen, Henrik Cederquist, Bernd A. Huber, Michael Gatchell, Elisabetta R. Micelotta, Patrick Rousseau, Department of Physics [Stockholm], Stockholm University, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Institut astrophysique spatiale (IAS), Université Paris-Sud - Paris 11 (UP11), Leiden Observatory [Leiden], Universiteit Leiden [Leiden], Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and Universiteit Leiden

Subjects
Hydrogen, General Physics and Astronomy, chemistry.chemical_element, Collisions of ions and atomic/molecular targets, Astrophysics::Cosmology and Extragalactic Astrophysics, 010402 general chemistry, 7. Clean energy, 01 natural sciences, Ion, Fragmentation, 0103 physical sciences, Molecule, Collisions, Physical and Theoretical Chemistry, Absorption (electromagnetic radiation), 010303 astronomy & astrophysics, Astrophysics::Galaxy Astrophysics, Polycyclic Aromatic Hydrocarbons PAHs, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], Lyman limit, 0104 chemical sciences, chemistry, Excited state, Mass spectrum, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Atomic physics, Excitation
Abstract

International audience; We have investigated the effectiveness of molecular hydrogen (H-2) formation from Polycyclic Aromatic Hydrocarbons (PAHs) which are internally heated by collisions with keV ions. The present and earlier experimental results are analyzed in view of molecular structure calculations and a simple collision model. We estimate that H-2 formation becomes important for internal PAH temperatures exceeding about 2200 K, regardless of the PAH size and the excitation agent. This suggests that keV ions may effectively induce such reactions, while they are unlikely due to, e.g., absorption of single photons with energies below the Lyman limit. The present analysis also suggests that H-2 emission is correlated with multi-fragmentation processes, which means that the [PAH-2H](+) peak intensities in the mass spectra may not be used for estimating H-2-formation rates.

Published
2015

214. Charge and energy flows in ionised thymidine

Author

Paola Bolognesi, Sylvain Maclot, Alicja Domaracka, Lamri Adoui, Lorenzo Avaldi, Dariusz G. Piekarski, Sergio Díaz-Tendero, Fernando Martín, R. Delaunay, M Alcamf, Patrick Rousseau, Bernd A. Huber, and UAM. Departamento de Química

Subjects
Ionization, History, Photon, Energy flow, Chemistry, Fragmentation dynamics, Química, Condensed matter physics, Quantum chemistry, Electron spectroscopy, Charged particle, Computer Science Applications, Education, Ion, Heavy Particle - Condensed Matter and Large Cluster / Molecule and Small Cluster, Gasphase, Fragmentation (mass spectrometry), Energy transfer, Atomic physics, Excitation
Abstract

We present a combined experimental and theoretical study of the ionisation and fragmentation of the nucleoside thymidine in the gas phase. Two sources of ionisation/excitation are used, namely UV photons and low-energy multiply charged ions, associated with coincidences measurements, respectively photoelec- tron/photofragment (PEPICO) and fragment/fragment. Coupling these experiments with quantum chemistry calculations, we obtain a complete picture of the fragmentation dynamics, in particular the charge and energy transfers within the molecular edifice.

Published
2015

216. Charge and energy flows in ionised thymidine

Author

Maclot S., Delaunay R., Piekarski D.G., Domaracka A., Huber B.A., Adoui L., Martin F., Alcamf M., Avaldi L., Bolognesi P., Diaz-Tendero S., Rousseau P.

Published
2015

217. Effects of the environment on the uracil molecule ionization induced by 12C4+ ion beam

Author

R. Delaunay, Patrick Rousseau, Sylvain Maclot, P. Markush, J Kocisek, Bernd A. Huber, P Bolognesi, Alicja Domaracka, L Avaldi, Antonella Cartoni, and Mattea Carmen Castrovilli

Subjects
Quantitative Biology::Biomolecules, History, Ion beam, Analytical chemistry, Uracil, Photochemistry, Mass spectrometry, physics and astronomy (all), electron attachment, photodissociation, attachment DEA, Quantitative Biology::Genomics, Computer Science Applications, Education, Ion, chemistry.chemical_compound, chemistry, Fragmentation (mass spectrometry), Ionization, Mass spectrum, Molecule, heterocyclic compounds, Photon - Molecule and Small Cluster, Nuclear Experiment
Abstract

In this study the fragmentation of isolated uracil molecules, uracil clusters and hydrated uracil clusters induced by 12 C 4+ ions at 36 keV energy has been investigated. The mass spectra obtained by a TOF mass spectrometer are analyzed and compared to each other in order to see how the environment affects the fragmentation dynamics. The main differences between the mass spectra are highlighted and possible fragmentation pathways are proposed.

Published
2015

222. Physical Chemistry Chemical Physics

Author

Piekarski D.G., Delaunay R., Maclot S., Adoui L., Martín F., Alcamí M., Huber B.A., Rousseau P., Domaracka A., Díaz-Tendero S.

Published
2015

224. SPECIFICS OF STARTUPS MANAGEMENT IN SLOVAKIA.

Author

Senova, Andrea, Cambal, Jozef, Muchova, Maria Shejbalova, Domaracka, Lucia, and Kanuchova, Ingrid

Subjects
NEW business enterprises, ENTREPRENEURSHIP, BUSINESSPEOPLE, INDUSTRIAL management, TECHNOLOGICAL innovations
Abstract

We deal with the target of our work that is to provide a general overview of the Slovak scene relating to the Startups. Our aim is to analyze the area of innovative entrepreneurship and start-ups in individual sectors of the Slovak economy (mining industry, renewable energy sources, tourism, etc.). It is necessary to state the reasons that lead to the development of startups and to analyze their impact on the economy of the national economy in terms of creating new jobs. We have explored successful and less successful Slovak startups. We used Lean startup method on a specific project in the results and in the discussion. Through Lean Canvas business model we compiled their values into nine blocks. We focused on the verification of the areas in which they operate and the way of financing project. We also investigated at what stage they are currently situated, what are their fundamental objectives and what successes they have achieved. In the conclusion we evaluated the effectiveness of Slovak startups. We obtained the processed results on the basis of questionnaires that we had sent out to various Slovak startups. [ABSTRACT FROM AUTHOR]

Published
2018
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225. Electron collision with B(CD3)3molecules

Author

Alicja Domaracka, Czesław Szmytkowski, Paweł Możejko, and Elżbieta Ptasińska-Denga

Subjects
Physics, Elastic scattering, Cross section (physics), Work (thermodynamics), Planar, Ionization, Electron collision, Molecule, Atomic physics, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, Electron ionization
Abstract

Absolute total cross section (TCS) for electron–trimethylborane-d9 (B(CD3)3, TMB-d9) collisions has been measured at energies ranging from 0.4 to 370 eV using the linear electron-transmission technique. The most visible feature of the TCS energy function is a pronounced broad enhancement peaked between 5 and 10 eV. Some weak structures are also perceptible in the TCS curve. At intermediate energies the experimental results are compared with the cross section obtained as a sum of the integral elastic and ionization cross sections calculated in this work for the B(CH3)3 molecule. Similarities observed in cross sections for planar, boron-containing BX3 (X = F, Cl, CD 3) molecules are also pointed out and discussed. (Some figures in this article are in colour only in the electronic version)

Published
2006

226. Total cross-section measurements for electron collisions with α-tetrahydrofurfuryl alcohol (C5H10O2)

Author

Alicja Domaracka, Paweł Możejko, Czesław Szmytkowski, and Elżbieta Ptasińska-Denga

Subjects
Cross section (physics), Range (particle radiation), Chemistry, Ionization, General Physics and Astronomy, Electron, Physical and Theoretical Chemistry, Tetrahydrofurfuryl alcohol, Atomic physics, Electron scattering
Abstract

The absolute total cross-section (TCS) for electron scattering from α-tetrahydrofurfuryl alcohol (C 5 H 10 O 2 ; THFA) has been measured using the linear transmission technique for energies ranging from 1 to 370 eV. The obtained TCS function has the relatively high magnitude over the whole energy range studied. That is also characterized by the broad enhancement spanned between 3.5 and 15 eV superimposed with two distinct resonant-like structures. Additional weak structures can be distinguished below 3 eV while two other features are discernible above ionization threshold. The present TCS is compared with available experimental and theoretical cross section data.

Published
2006

227. Diamond surface modification following thermal etching of Si supported hydrogenated diamond films by DBr

Author

M. Bertin, A. Domaracka, R. Azria, D. Pliszka, A. Lafosse, Laboratoire des collisions atomiques et moléculaires (LCAM), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Faculty of Applied Physics and Mathematics, Gdańsk University of Technology (GUT), and Geurts, Mireille

Subjects
Materials science, Silicon, Annealing (metallurgy), Material properties of diamond, chemistry.chemical_element, High resolution electron energy loss spectroscopy, 02 engineering and technology, Chemical vapor deposition, engineering.material, 01 natural sciences, chemistry.chemical_compound, [PHYS.COND.CM-GEN] Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], 0103 physical sciences, Materials Chemistry, Silicon carbide, 010306 general physics, business.industry, Diamond, Surfaces and Interfaces, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Surfaces, Coatings and Films, chemistry, [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], engineering, Surface modification, Optoelectronics, 0210 nano-technology, business
Abstract

In this work, we study the modification of hydrogenated diamond films deposited on silicon resulting from its exposure to DBr followed by an annealing above 600 K, using high resolution electron energy loss spectroscopy (HREELS). This procedure results in silicon carbide SiC formation within the diamond film, as evidenced by the observation of a loss peak at 117 meV and its first harmonic at 233 meV in HREEL spectra. This diamond surface modification is interpreted as resulting from the reaction of products of the silicon support thermally activated etching with hydrogenated diamond.

Published
2006

228. Reactivity induced at 25 K by low-energy electron irradiation of condensed NH3–CH3COOD (1 : 1) mixture

Author

M. Bertin, Roger Azria, A. Lafosse, Eugen Illenberger, Damian Pliszka, and Alicja Domaracka

Subjects
Spectrophotometry, Infrared, Stereochemistry, Infrared, Chemistry, Radical, Glycine, Temperature, General Physics and Astronomy, High resolution electron energy loss spectroscopy, Electrons, Spectroscopy, Electron Energy-Loss, Spectrum Analysis, Raman, Photochemistry, symbols.namesake, Energy Transfer, Ammonia, symbols, Electron beam processing, Scattering, Radiation, Molecule, Reactivity (chemistry), Physical and Theoretical Chemistry, Spectroscopy, Raman spectroscopy, Acetic Acid
Abstract

Chemical reactivity is observed following electron irradiation of a binary mixture of ammonia (NH(3)) and acetic acid (CH(3)COOD) at 25 K, without any subsequent thermal activation, as evidenced by vibrational high resolution electron energy loss spectroscopy (HREELS). Analysis of the HREEL spectra and comparison with infrared and Raman data of different molecules are compatible with glycine formation in its zwitterionic form. The onset for electron induced reaction is found to be at about approximately 13 eV. The mechanisms may involve NH radicals interaction with CH(3)COOD molecules. Then glycine formation does not imply any displacement of reactants, so that it involves only NH(3) and CH(3)COOD neighboring molecules.

Published
2006

230. Non-thermal desorption of complex organic molecules: Efficient CH3OH and CH3COOCH3 sputtering by cosmic rays.

Author

Dartois, E., Chabot, M., Id Barkach, T., Rothard, H., Augé, B., Agnihotri, A. N., Domaracka, A., and Boduch, P.

Subjects
COSMIC rays, ICE sheets, DEUTERIUM oxide, METHYL acetate, MOLECULES, MAGNETRON sputtering
Abstract

Context. The occurrence of complex organic molecules (COMs) in the gas phase at low temperature in the dense phases of the interstellar medium suggests that a non-thermal desorption mechanism is at work because otherwise, COMs should condense within a short timescale onto dust grains. Vacuum ultraviolet (VUV) photodesorption has been shown to be much less efficient for complex organic molecules, such as methanol, because mostly photoproducts are ejected. The induced photolysis competes with photodesorption for large COMs, which considerably lowers the efficiency to desorb intact molecules. Aims. We pursue an experimental work that has already shown that water molecules, the dominant ice mantle species, can be efficiently sputtered by cosmic rays. We investigate the sputtering efficiency of complex organic molecules that are observed either in the ice mantles of interstellar dense clouds directly by infrared spectroscopy (CH3OH), or that are observed in the gas phase by millimeter telescopes (CH3COOCH3) and that could be released from interstellar grain surfaces. Methods. We irradiated ice films containing complex organic molecules (methanol and methyl acetate) and water with swift heavy ions in the electronic sputtering regime. We monitored the infrared spectra of the film as well as the species released to the gas phase with a mass spectrometer. Results. We demonstrate that when methanol or methyl acetate is embedded in a water-ice mantle exposed to cosmic rays, a large portion is sputtered as an intact molecule, with a sputtering yield close to that of the main water-ice matrix. This must be even more true for the case of more volatile ice matrices, such as those that are embedded in carbon monoxide. Conclusions. Cosmic rays penetrating deep into dense clouds provide an efficient mechanism to desorb complex organic molecules. Compared to the VUV photons, which are induced by the interaction of cosmic rays, a large portion desorb as intact molecules with a proportion corresponding to the time-dependent bulk composition of the ice mantle, the latter evolving with time as a function of fluence due to the radiolysis of the bulk. [ABSTRACT FROM AUTHOR]

Published
2019
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231. Cross sections for electron scattering from sulfuryl chloride fluoride (SO2ClF) molecules

Author

Alicja Domaracka, Elżbieta Ptasińska-Denga, Paweł Możejko, Stanisław Kwitnewski, and Czesław Szmytkowski

Subjects
Physics, Elastic scattering, Sulfuryl chloride fluoride, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, chemistry.chemical_compound, Cross section (physics), chemistry, Ionization, Atom, Molecule, Atomic physics, Electron scattering, Electron ionization
Abstract

Absolute total cross section (TCS) for electron scattering from sulfuryl chloride fluoride (SO2ClF) molecules was measured in a linear transmission experiment at energies ranging from 0.6 to 370 eV. The experimental TCS energy function has a deep minimum (30 × 10−20 m2) at 3 eV which separates two distinct TCS enhancements. Below 3 eV the TCS curve increases steeply towards lower energies with a small resonant maximum visible near 2.2 eV. Above 3 eV the TCS is dominated by second pronounced enhancement with the maximum (45 × 10−20 m2) peaked near 9.5 eV. The experimental TCS findings are—at intermediate energies—satisfactorily reproduced with our total cross section estimation based on calculations of integral elastic (in independent atom approximation) and ionization (binary-encounter-Bethe approach) cross sections. The TCS measured for SO2ClF is also compared with experimental TCSs for molecules containing sulfur as a central atom and it is found that some features observed for SO2ClF are shared by others of the compared molecules.

Published
2005

232. Electron scattering by sulfur tetrafluoride (SF4) molecules

Author

Alicja Domaracka, Stanisław Kwitnewski, Paweł Możejko, Elżbieta Ptasińska-Denga, and Czesław Szmytkowski

Subjects
Elastic scattering, Physics, Cross section (physics), chemistry.chemical_compound, chemistry, Ionization, Molecule, Sulfur tetrafluoride, Atomic physics, Condensed Matter Physics, Electron scattering, Atomic and Molecular Physics, and Optics, Electron ionization
Abstract

Absolute total cross section (TCS) for electron scattering from sulfur tetrafluoride (SF4) molecules was measured in a linear transmission experiment at energies ranging from low (0.1 eV) to intermediate (370 eV). Below 1.6 eV the TCS function increases steeply towards lower energies and shows small resonant-like maximum near 0.4 eV. Two other distinct enhancements are located at higher energies: a narrow one is peaked at 12 eV, and a very broad hump is centred near 40 eV. Our experimental TCS results are compared with the previous TCS measurements at low impact energies and at intermediate energies—with our total cross section estimations based on calculations of elastic and ionization cross sections. The TCS for SF4 is also compared with SFn (n = 1, 2, 6) total cross sections.

Published
2005

233. The virtual atomic and molecular data centre (VAMDC) consortium

Author

Dubernet, M. L., Antony, B. K., Ba, Y. A., Babikov, Yu L., Bartschat, K., Boudon, V., Braams, B. J., Chung, H-K, Daniel, F., Delahaye, F., Del Zanna, G., de Urquijo, J., Dimitrijevic, M. S., Domaracka, A., Doronin, M., Drouin, B. J., Endres, C. P., Fazliev, A. Z., Gagarin, S. V., Gordon, I. E., Gratier, P., Heiter, Ulrike, Hill, C., Jevremovic, D., Joblin, C., Kasprzak, A., Krishnakumar, E., Leto, G., Loboda, P. A., Louge, T., Maclot, S., Marinkovic, B. P., Markwick, A., Marquart, Thomas, Mason, H. E., Mason, N. J., Mendoza, C., Mihajlov, A. A., Millar, T. J., Moreau, N., Mulas, G., Pakhomov, Yu, Palmeri, P., Pancheshnyi, S., Perevalov, V. I., Piskunov, Nikolai, Postler, J., Quinet, P., Quintas-Sanchez, E., Ralchenko, Yu, Rhee, Y-J, Rixon, G., Rothman, L. S., Roueff, E., Ryabchikova, T., Sahal-Brechot, S., Scheier, P., Schlemmer, S., Schmitt, B., Stempels, Eric H. C., Tashkun, S., Tennyson, J., Tyuterev, Vl G., Vujcic, V., Wakelam, V., Walton, N. A., Zatsarinny, O., Zeippen, C. J., Zwoelf, C. M., Dubernet, M. L., Antony, B. K., Ba, Y. A., Babikov, Yu L., Bartschat, K., Boudon, V., Braams, B. J., Chung, H-K, Daniel, F., Delahaye, F., Del Zanna, G., de Urquijo, J., Dimitrijevic, M. S., Domaracka, A., Doronin, M., Drouin, B. J., Endres, C. P., Fazliev, A. Z., Gagarin, S. V., Gordon, I. E., Gratier, P., Heiter, Ulrike, Hill, C., Jevremovic, D., Joblin, C., Kasprzak, A., Krishnakumar, E., Leto, G., Loboda, P. A., Louge, T., Maclot, S., Marinkovic, B. P., Markwick, A., Marquart, Thomas, Mason, H. E., Mason, N. J., Mendoza, C., Mihajlov, A. A., Millar, T. J., Moreau, N., Mulas, G., Pakhomov, Yu, Palmeri, P., Pancheshnyi, S., Perevalov, V. I., Piskunov, Nikolai, Postler, J., Quinet, P., Quintas-Sanchez, E., Ralchenko, Yu, Rhee, Y-J, Rixon, G., Rothman, L. S., Roueff, E., Ryabchikova, T., Sahal-Brechot, S., Scheier, P., Schlemmer, S., Schmitt, B., Stempels, Eric H. C., Tashkun, S., Tennyson, J., Tyuterev, Vl G., Vujcic, V., Wakelam, V., Walton, N. A., Zatsarinny, O., Zeippen, C. J., and Zwoelf, C. M.

Abstract

The Virtual Atomic and Molecular Data Centre (VAMDC) Consortium is a worldwide consortium which federates atomic and molecular databases through an e-science infrastructure and an organisation to support this activity. About 90% of the inter-connected databases handle data that are used for the interpretation of astronomical spectra and for modelling in many fields of astrophysics. Recently the VAMDC Consortium has connected databases from the radiation damage and the plasma communities, as well as promoting the publication of data from Indian institutes. This paper describes how the VAMDC Consortium is organised for the optimal distribution of atomic and molecular data for scientific research. It is noted that the VAMDC Consortium strongly advocates that authors of research papers using data cite the original experimental and theoretical papers as well as the relevant databases.

Published
2016
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234. Determination of Energy-Transfer Distributions in Ionizing Ion-Molecule Collisions

Author

Maclot S., Delaunay R., Piekarski D.G., Domaracka A., Huber B.A., Adoui L., Martín, Fernando, Alcamí M., Avaldi L., Bolognesi P., Díaz-Tendero S., Rousseau P., Maclot S., Delaunay R., Piekarski D.G., Domaracka A., Huber B.A., Adoui L., Martín, Fernando, Alcamí M., Avaldi L., Bolognesi P., Díaz-Tendero S., and Rousseau P.

Published
2016

235. Electron collisions with trifluorides: BF3 and PF3 molecules

Author

Michal Piotrowicz, Alicja Domaracka, Czesław Szmytkowski, Elżbieta Ptasińska-Denga, Łukasz Kłosowski, and Grzegorz Kasperski

Subjects
chemistry.chemical_compound, chemistry, Intermediate energy, Transmission method, General Physics and Astronomy, Molecule, Phosphorus trifluoride, Peak value, Electron, Physical and Theoretical Chemistry, Atomic physics, Electron scattering, Boron trifluoride
Abstract

Absolute total cross sections (TCSs) for electron scattering from boron trifluoride (BF(3)) and phosphorus trifluoride (PF(3)) molecules have been measured using a linear transmission method. The electron energy ranges from 0.6 to 370 eV for BF(3) and from 0.5 to 370 eV for PF(3). The TCS energy dependence for BF(3) exhibits two very pronounced enhancements: resonantlike narrow feature located near 3.6 eV with the maximum value of 19.2 x 10(-20) m(2), and intermediate energy very broad enhancement with two humps, one centered around 21 eV (18.8 x 10(-20) m(2) in the maximum) and the other near 45 eV (19.5 x 10(-20) m(2)). For PF(3) the TCS has quite different low-energy dependence: at 0.5 eV it has a high value of 70 x 10(-20) m(2) and decreases steeply towards higher energies. Beyond the minimum near 5.5 eV, the TCS reveals two distinct humps: the resonant one centered near 11 eV with the peak value of 32.9 x 10(-20) m(2) and the second one much broader around 35 eV (27.9 x 10(-20) m(2)). The present TCSs for trifluorides are compared to each other as well as to previous TCS data for selected perfluorides and to results for their perhydrided counterparts. The differences and similarities in the shape and magnitude of TCSs are pointed out.

Published
2004

236. Scattering of electrons from hydride molecules: PH3

Author

Alicja Domaracka, Lukasz Kłosowski, Michal Piotrowicz, Elżbieta Ptasińska-Denga, and Czesław Szmytkowski

Subjects
Physics, chemistry.chemical_compound, Cross section (physics), chemistry, Hydride, Scattering, Molecule, Electron, Atomic physics, Condensed Matter Physics, Electron scattering, Atomic and Molecular Physics, and Optics, Phosphine
Abstract

An absolute total cross section (TCS) for electron scattering from phosphine (PH3) molecules was obtained in a linear transmission experiment at energies ranging from low (0.5 eV) to intermediate (370 eV). The dominant behaviour of the TCS energy function is a very pronounced low-energy enhancement with two distinct resonant-like humps peaked at around 2.4 and 6 eV. Above 10 eV the TCS is a rather featureless, monotonically decreasing function of energy. Our experimental results are compared with the theoretical predictions and intermediate-energy measurements. The similarities and differences of experimental TCS data for isoelectronic hydrides containing third-period atoms (SiH4, PH3, H2S and HCl) are also pointed out and discussed.

Published
2004

237. Total cross section for low-energy electron scattering from formic acid, (HCOOH), molecules

Author

Mateusz Zawadzki, Czesław Szmytkowski, Elżbieta Ptasińska-Denga, Paweł Możejko, and Alicja Domaracka

Subjects
History, Electron spectrometer, Materials science, Formic acid, Resonant scattering, Molecular physics, Computer Science Applications, Education, chemistry.chemical_compound, Cross section (physics), Low energy, chemistry, Transmission (telecommunications), Computer Science::Systems and Control, Molecule, Electron scattering
Abstract

Total cross section (TCS) for low-energy electron scattering from formic acid molecules has been measured using electrostatic electron spectrometer working in linear transmission mode. Two local maxima centered around 1.7 eV and 7.8 eV have been observed and associated with resonant scattering processes.

Published
2017

239. Swift heavy ion modifications of astrophysical water ice

Author

Rosario Brunetto, B. Augé, C. Mejía, Philippe Boduch, Thomas Pino, Marin Chabot, Alicja Domaracka, A. L. F. de Barros, Hermann Rothard, J. J. Ding, X. Y. Lv, M. Godard, O. Kamalou, J. C. Thomas, Emmanuel Dartois, E. Frota da Silveira, Institut d'astrophysique spatiale (IAS), Université Paris-Sud - Paris 11 (UP11)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Centre National d’Études Spatiales [Paris] (CNES), Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Institut de Physique Nucléaire d'Orsay (IPNO), Université Paris-Sud - Paris 11 (UP11)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Grand Accélérateur National d'Ions Lourds (GANIL), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM AS), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Paris-Saclay-Univ. Paris-Sud, Université Paris-Sud - Paris 11 (UP11)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Caen Normandie (UNICAEN), Normandie Université (NU), Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université Paris-Sud - Paris 11 (UP11), Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3), Université Paris-Saclay-Univ. Paris-Sud-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3), Centre de Sciences Nucléaires et de Sciences de la Matière (CSNSM), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), and Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11)

Subjects
Nuclear and High Energy Physics, Astrochemistry, Astrophysics::High Energy Astrophysical Phenomena, Interstellar cloud, Cosmic ray, Astrophysics, 01 natural sciences, Molecular processes, Astrobiology, Swift heavy ion, Phase (matter), 0103 physical sciences, Interstellar medium abundances, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 010306 general physics, 010303 astronomy & astrophysics, Instrumentation, Cosmic rays, Astrophysics::Galaxy Astrophysics, Cosmic dust, Physics, [PHYS.PHYS.PHYS-ATOM-PH]Physics [physics]/Physics [physics]/Atomic Physics [physics.atom-ph], Interstellar ice, Galaxy, 13. Climate action, Interstellar dust
Abstract

International audience; In the relatively shielded environments provided by interstellar dense clouds in our Galaxy, infraredastronomical observations have early revealed the presence of low temperature (10–100 K) ice mantlescovering tiny grain ‘‘cores” composed of more refractory material. These ices are of specific interestbecause they constitute an interface between a solid phase under complex evolution triggered by energeticprocesses and surface reactions, with a rich chemistry taking place in the gas phase. The interstellarice mantles present in these environments are immersed, in addition to other existing radiations fields, ina flux of cosmic ray particles that can produce new species via radiolysis processes, but first affects theirstructure, which may change and also induces desorption of molecules and radicals from these grains.Theses cosmic rays are simulated by swift ions in the laboratory for a better understanding of astrophysicalprocesses.

Published
2014

240. Ions colliding with mixed clusters ofC60and coronene: Fragmentation and bond formation

Author

Henning Zettergren, Henrik Cederquist, Mark H. Stockett, Bernd A. Huber, A. Méry, Sylvain Maclot, Michael Gatchell, Jean-Yves Chesnel, Tao Chen, Alicja Domaracka, Lamri Adoui, Patrick Rousseau, Henning T. Schmidt, Department of Physics [Stockholm], Stockholm University, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[PHYS]Physics [physics], Physics, Fullerene, [PHYS.PHYS.PHYS-ATOM-PH]Physics [physics]/Physics [physics]/Atomic Physics [physics.atom-ph], [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], Molecular physics, Atomic and Molecular Physics, and Optics, Coronene, Ion, chemistry.chemical_compound, chemistry, Fragmentation (mass spectrometry), Covalent bond, Ionization, Physics::Atomic and Molecular Clusters, Cluster (physics), Molecule, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Atomic physics, Nuclear Experiment
Abstract

International audience; We have studied collisions between 22.5 keV He2+ ions and mixed clusters [(C60)m(C24H12)n] of m C60 and n coronene molecules where m and n range up to about ten. Surprisingly, the cluster fragmentation behavior in distant collisions is dramatically different for pure coronene clusters (m=0) and clusters containing a single C60 molecule (m=1). In the latter case, the clusters may be ionized without also being fragmented on the experimental time scale of tens of microseconds. This does not occur for pure coronene clusters, but is a main characteristic of pure fullerene clusters. For ion trajectories penetrating the mixed cluster, we observe covalent bond formations between C59 or C58 and C60, but not between coronene fragments and C60, or between C60 fragments and coronene. These results are explained by means of classical molecular dynamics simulations of collisions inside the fragmenting mixed clusters.

Published
2014

241. Absolute fragmentation cross sections in atom-molecule collisions

Author

Ye Zhang, Michael Gatchell, Sylvain Maclot, John D. Alexander, Alicja Domaracka, Henrik Cederquist, Patrick Rousseau, Henning Zettergren, Mark H. Stockett, Bernd A. Huber, Lamri Adoui, Thomas Schlathölter, Tao Chen, Henning T. Schmidt, R. Delaunay, Quantum interactions and structural dynamics, Department of Physics [Stockholm], Stockholm University, Faculty of Physics [MSU, Moscow], Lomonosov Moscow State University (MSU), Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), KVI Atomic and Molecular Physics (KVI), University of Groningen [Groningen], Zernike Institute for Advanced Materials, Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), and Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
chemistry.chemical_classification, INFRARED-SPECTRA, IONS, Anthracene, FULLERENES, Hydrogen bond, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], General Physics and Astronomy, Polycyclic aromatic hydrocarbon, Molecular physics, ANTHRACENE, Dissociation (chemistry), Ion, THERMOCHEMISTRY, chemistry.chemical_compound, chemistry, Fragmentation (mass spectrometry), GAS, DENSITY, Atom, Molecule, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Atomic physics, C-60
Abstract

International audience; We present scaling laws for absolute cross sections for non-statistical fragmentation in collisions between Polycyclic Aromatic Hydrocarbons (PAH/PAH(+)) and hydrogen or helium atoms with kinetic energies ranging from 50 eV to 10 keV. Further, we calculate the total fragmentation cross sections (including statistical fragmentation) for 110 eV PAH/PAH(+) + He collisions, and show that they compare well with experimental results. We demonstrate that non-statistical fragmentation becomes dominant for large PAHs and that it yields highly reactive fragments forming strong covalent bonds with atoms (H and N) and molecules (C6H5). Thus nonstatistical fragmentation may be an effective initial step in the formation of, e. g., Polycyclic Aromatic Nitrogen Heterocycles (PANHs). This relates to recent discussions on the evolution of PAHNs in space and the reactivities of defect graphene structures.

Published
2014

242. Formation dynamics of fullerene dimersC118+,C119+, andC120+

Author

Fernando Martín, Yang Wang, Manuel Alcamí, Henning Zettergren, Mark H. Stockett, Henrik Cederquist, Tao Chen, Alicja Domaracka, Lamri Adoui, Patrick Rousseau, Bernd A. Huber, and Michael Gatchell

Subjects
Physics, Microsecond, Molecular dynamics, Crystallography, Fullerene, Atom, Mass spectrum, Charge density, Molecule, Atomic physics, Atomic and Molecular Physics, and Optics, Ion
Abstract

Dumbbell-shaped fullerene dimers C-118(+) and C-119(+) have recently been observed in mass spectra resulting from collisions between clusters of C-60 molecules and keV He2+ or Ar2+ ions [H. Zettergren et al., Phys. Rev. Lett. 110, 185501 (2013) and F. Seitz et al., J. Chem. Phys. 139, 034309 (2013)]. To unveil the formation mechanisms of these fullerene dimers, systematic molecular dynamics (MD) simulations based on the self-consistent charge density functional tight-binding method have been performed for C-n(+) + C-60 (n = 58,59,60) collisions following prompt atom knockouts by the fast ions. The statistics from the MD simulations indicate a much higher reactivity of C-59(+) and C-58(+) fragments compared to that of C-60(+). It is found that the covalently bonded dumbbell-shaped fullerene dimers C-118(+) and C-119(+) can be formed at very low-collision energies within 1 ps and are stable enough to survive on the microsecond time scale of the experiment. The thermodynamic and kinetic stabilities, as well as the bonding features, have been investigated for the most stable dumbbell dimers C-118(+), C-119(+), and C-120(+).

Published
2014

243. Stability of the glycine cation in the gas phase after interaction with multiply charged ions

Author

Violaine Vizcaino, Fernando Martín, Dariusz G. Piekarski, A. Méry, Sergio Díaz-Tendero, Sylvain Maclot, Lamri Adoui, Alicja Domaracka, Manuel Alcamí, Bernd A. Huber, Patrick Rousseau, R. Delaunay, J. Y. Chesnel, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Departamento de Qímica, Módulo 13, Universidad Autónoma de Madrid, Departamento de Qímica, and Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
chemistry.chemical_classification, Quantitative Biology::Biomolecules, Chemistry, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], Atomic and Molecular Physics, and Optics, Ion, Amino acid, Fragmentation (mass spectrometry), Chemical physics, Intramolecular force, Potential energy surface, Glycine, Physics::Atomic and Molecular Clusters, Molecule, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Atomic physics, Physics::Chemical Physics, Nuclear Experiment, Bond cleavage
Abstract

International audience; This study presents a coupled experimental and theoretical work on the stability of singly charged glycine molecules (NH2CH2COOH+, the simplest amino acid) produced in the collision of neutral glycine with low-energy multiply charged ions in the gas phase. The main fragments observed experimentally result from C-alpha-C-carboxyl bond cleavage. Additionally, some fragments are produced after an intramolecular rearrangement of the glycine cation, in particular the loss of a neutral water molecule following a H-migration. Moreover, this work discusses qualitatively the energy transferred to the molecule in the collision with a comparative study of the fragmentation patterns for different projectile ion charge states.

Published
2014

244. Comparison of UV and high-energy ion irradiation of methanol:ammonia ice

Author

Alicja Domaracka, Emmanuel Dartois, A. Jiménez-Escobar, Philippe Boduch, Hermann Rothard, G. M. Muñoz Caro, Centro de Astrobiologia [Madrid] (CAB), Instituto Nacional de Técnica Aeroespacial (INTA)-Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Institut d'astrophysique spatiale (IAS), Université Paris-Sud - Paris 11 (UP11)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Centre National d’Études Spatiales [Paris] (CNES), Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), European Project: 227012,EC:FP7:INFRA,FP7-INFRASTRUCTURES-2008-1,SPIRIT(2009), Université Paris-Sud - Paris 11 (UP11)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Caen Normandie (UNICAEN), and Normandie Université (NU)

Subjects
Astrochemistry, Physics::Medical Physics, Analytical chemistry, FOS: Physical sciences, methods: laboratory: molecular, Cosmic ray, Astrophysics, 7. Clean energy, ultraviolet: ISM, law.invention, Ion, chemistry.chemical_compound, Ammonia, cosmic rays, law, Molecule, Irradiation, Solar and Stellar Astrophysics (astro-ph.SR), Earth and Planetary Astrophysics (astro-ph.EP), Physics, Gas-discharge lamp, astrochemistry, extinction, Astronomy and Astrophysics, chemistry, Astrophysics - Solar and Stellar Astrophysics, 13. Climate action, Space and Planetary Science, Methanol, dust, Astrophysics::Earth and Planetary Astrophysics, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], techniques: spectroscopic, Astrophysics - Earth and Planetary Astrophysics
Abstract

The main goal of this work is to compare the effects induced in ices of astrophysical relevance by high-energy ions, simulating cosmic rays, and by vacuum ultraviolet (UV) photons. This comparison relies on in situ infrared spectroscopy of irradiated CH3OH:NH3 ice. Swift heavy ions were provided by the GANIL accelerator. The source of UV was a microwave-stimulated hydrogen flow discharge lamp. The deposited energy doses were similar for ion beams and UV photons to allow a direct comparison. A variety of organic species was detected during irradiation and later during ice warm-up. These products are common to ion and UV irradiation for doses up to a few tens of eV per molecule. Only the relative abundance of the CO product, after ice irradiation, was clearly higher in the ion irradiation experiments. For some ice mixture compositions, the irradiation products formed depend only weakly on the type of irradiation, swift heavy ions, or UV photons. This simplifies the chemical modeling of energetic ice processing in space., 9 pages, 9 figures, 2 tables, accepted in A&A

Published
2014

245. Sulfur implantation in CO and CO2 ices

Author

Hermann Rothard, Alicja Domaracka, Philippe Boduch, Maria Elisabetta Palumbo, J. J. Ding, Giovanni Strazzulla, T. Langlinay, X. Y. Lv, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), INAF - Osservatorio Astrofisico di Catania (OACT), Istituto Nazionale di Astrofisica (INAF), and Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Physics, Carbonic acid, Ion beam, Inorganic chemistry, chemistry.chemical_element, Astronomy and Astrophysics, Chemical reaction, Sulfur, Ion, chemistry.chemical_compound, Ion implantation, chemistry, 13. Climate action, Space and Planetary Science, [SDU]Sciences of the Universe [physics], Carbon dioxide, Molecule, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], ComputingMilieux_MISCELLANEOUS
Abstract

We present new experimental results concerning the implantation of multiply charged sulfur ions (90 and 176 keV) in frozen CO and CO2. CO2 layers have been capped with a water ice layer to study chemical reactions induced at the interface between the two species. The results indicate that SO2 is formed after implantation in both CO and CO2 and the respective formation yields are 0.20 +/- 0.05 and 0.38 +/- 0.20 molecules ion(-1) for 176-keV S11+ in CO and 90-keV S9+ in CO2, respectively. Possibly, CS2 has been produced in CO2 and OCS in CO. Ion implantation produces also all of the chemical modifications observed with other ion beam. In particular a large number of carbon chains are formed after implantation in CO. Chemical reactions and mixing are induced at the water/carbon dioxide interface and lead to the formation of carbonic acid (H2CO3). The results are discussed in the light of their relevance in some astrophysical environments both in the star-forming regions and in the Solar system.

Published
2014

246. Non-statistical fragmentation of PAHs and fullerenes in collisions with atoms

Author

Henrik Cederquist, Alicja Domaracka, Yang Wang, Henning Zettergren, J. Y. Chesnel, Bernd A. Huber, Patrick Rousseau, Fernando Martín, Manuel Alcamí, Kostiantyn Kulyk, Mark H. Stockett, Henning T. Schmidt, A. Méry, Tao Chen, Sylvain Maclot, Michael Gatchell, Kristian Støchkel, Lamri Adoui, Preben Hvelplund, Department of Physics [Stockholm], Stockholm University, Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Institute of Physics and Astronomy, Departamento de Qímica, Módulo 13, Universidad Autónoma de Madrid, Departamento de Qímica, Insituto Madrilẽno de Estudios Avanzados en Nanociencia, and Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)

Subjects
inorganic chemicals, Fullerene, Hydrogen, Knockout, Polycyclic aromatic hydrocarbon, chemistry.chemical_element, 02 engineering and technology, 01 natural sciences, Ion, symbols.namesake, Fragmentation (mass spectrometry), 0103 physical sciences, Physics::Atomic and Molecular Clusters, Molecule, Physics::Atomic Physics, Physical and Theoretical Chemistry, Physics::Chemical Physics, 010306 general physics, Molecular fusion, Instrumentation, Spectroscopy, Non-statistical fragmentation, chemistry.chemical_classification, [PHYS]Physics [physics], [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], PAH, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Ion collisions, chemistry, Chemical physics, Covalent bond, symbols, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Atomic physics, van der Waals force, 0210 nano-technology
Abstract

International audience; Non-statistical fragmentation processes may be important when Polycyclic Aromatic Hydrocarbon molecules (PAHs), fullerenes, or other large complex molecules collide with atoms and atomic ions. For collisions with hydrogen or helium this occurs for center-of-mass energies between a few tens to a few hundreds of electron volts and typically results in losses of single atoms. In such processes one forms much more reactive fragments than in statistical fragmentation, which instead are dominated by losses of C2- or C2H2-molecules (H-atoms) from fullerenes and PAHs, respectively. An enhanced reactivity has recently been demonstrated for van der Waals clusters of C60 molecules where prompt knockouts of single C-atoms from one of the fullerenes yield highly reactive C59+ fragments, which easily form covalent bonds with a C60 molecule inside the clusters.

Published
2014

248. Projet CAHAPS : Caractérisation en ligne de l’Adsorption d’Hydrocarbures Aromatiques Polycycliques par les suies

Author

Yon, Jerôme, Saidani, G., Rousseau, P., Huber, B., Domaracka, A., Coppalle, A., Adoui, L., Yon, Jérôme, Complexe de recherche interprofessionnel en aérothermochimie (CORIA), Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU), Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), and Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN)

Subjects
TheoryofComputation_MATHEMATICALLOGICANDFORMALLANGUAGES, ComputingMilieux_THECOMPUTINGPROFESSION, [SPI.FLUID]Engineering Sciences [physics]/Reactive fluid environment, [SPI.FLUID] Engineering Sciences [physics]/Reactive fluid environment, ComputingMilieux_MISCELLANEOUS
Abstract

National audience; Yes

Published
2014

249. Prompt and delayed fragmentation of bromouracil cations ionized by multiply charged ions

Author

Patrick Rousseau, R. Delaunay, Sylvain Maclot, Alicja Domaracka, Lamri Adoui, Bernd A. Huber, Jean-Philippe Champeaux, P Moretto-Capelle, M. Capron, Bruno Manil, A. Méry, Interactions Ions-Matière (LCAR) (I²M), Laboratoire Collisions Agrégats Réactivité (LCAR), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), and Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées

Subjects
Fragmentation (mass spectrometry), Internal energy, Bromouracil, Chemistry, Ionization, Intramolecular force, Molecule, Atomic physics, Molecular physics, Atomic and Molecular Physics, and Optics, ComputingMilieux_MISCELLANEOUS, Dication, Ion
Abstract

The fragmentation of singly and multiply charged 5-bromouracil molecules (C4H3N2O2Br) induced by collisions with slow multiply charged ions has been studied. The emission of neutral fragments as well as charge separating decay channels are identified as a function of the projectile charge state. In the first case, delayed loss of neutral moieties, occurring on a μs time scale, indicates a wider internal energy distribution resulting in a power law decay. In the second case, the most important decay channels, leading to the formation of Br+, HNCO+ and CO+/NHCH+, are discussed showing that in many processes intramolecular H-migration occurs before fragmentation. Furthermore, molecular rearrangement may lead to delayed charge separating processes. Although the dication of bromouracil is unstable, smaller doubly charged systems created by the loss of neutral fragments are found to be (meta) stable.

Published
2014

250. Fragmentation of amino acids induced by collisions with low-energy highly charged ions

Author

Patrick Rousseau, F. Martín, Manuel Alcamí, Sergio Díaz-Tendero, Alicja Domaracka, Sylvain Maclot, Lamri Adoui, Dariusz G. Piekarski, and B A Huber

Subjects
chemistry.chemical_classification, Quantitative Biology::Biomolecules, History, Quantum chemistry, Charged particle, Computer Science Applications, Education, Ion, Amino acid, Low energy, Fragmentation (mass spectrometry), chemistry, Computational chemistry, Molecule, Density functional theory, Nuclear Experiment
Abstract

Fragmentation of amino acids NH2-(CH2)n-COOH (n=1 glycine; n=2 β-alanine and n=3 γ-aminobutyric acid GABA) following collisions with slow highly charged ions has been studied in the gas phase by a combined experimental and theoretical approach. In the experiments, a multi-coincidence detection method was used to deduce the charge state of the molecules before fragmentation. Quantum chemistry calculations have been carried out in the basis of the density functional theory and ab initio molecular dynamics. The combination of both methodologies is essential to unambiguously unravel the different fragmentation pathways.

Published
2014

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