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Fullerene C 60 is one of the most iconic forms of carbon found in the interstellar medium (ISM). The interstellar chemistry of carbon-rich components, including fullerenes, is driven by a variety of energetic processes including UV and X-ray irradiation, cosmic-ray (CR) bombardment, electron impact, and shock waves. These violent events strongly alter the particle phase and lead to the release of new molecular species in the gas phase. Only a few experimental studies on the shock processing of cosmic analogs have been conducted so far. We explored in the laboratory the destruction of buckminsterfullerene C 60 using a pressure-driven shock tube coupled with optical diagnostics. Our efforts were first devoted to probing in situ the shock-induced processing of C 60 at high temperatures (≤ 4500 K) by optical emission spectroscopy. The analysis of the spectra points to the massive production of C 2 units. A broad underlying continuum was observed as well and was attributed to the collective visible emission of carbon clusters, generated similarly in large amounts. This proposed assignment was performed with the help of calculated emission spectra of various carbon clusters. The competition between dissociation and radiative relaxation, determined by statistical analysis, alludes to a predominance of clusters with less than 40 carbon atoms. Our laboratory experiments, supported by molecular dynamics simulations performed in the canonical ensemble, suggest that C 60 is very stable, and that high-energy input is required to process it under interstellar low-density conditions and to produce C 2 units and an abundance of intermediate-sized carbon clusters. These results provide some insights into the life cycle of carbon in space. Our findings hint that only J-type shocks with velocities above ~100 km s −1 or C-type shocks with velocities above 9 km s −1 can lead to the destruction of fullerenes. Observational tracers of this process remain elusive, however. Our work confirms the potential of shock tubes for laboratory astrophysics.
Mid-infrared emission features probe the properties of ionized gas, and hot or warm molecular gas. The Orion Bar is a frequently studied photodissociation region (PDR) containing large amounts of gas under these conditions, and was observed with the MIRI IFU aboard JWST as part of the "PDRs4All" program. The resulting IR spectroscopic images of high angular resolution (0.2") reveal a rich observational inventory of mid-IR emission lines, and spatially resolve the substructure of the PDR, with a mosaic cutting perpendicularly across the ionization front and three dissociation fronts. We extracted five spectra that represent the ionized, atomic, and molecular gas layers, and measured the most prominent gas emission lines. An initial analysis summarizes the physical conditions of the gas and the potential of these data. We identified around 100 lines, report an additional 18 lines that remain unidentified, and measured the line intensities and central wavelengths. The H I recombination lines originating from the ionized gas layer bordering the PDR, have intensity ratios that are well matched by emissivity coefficients from H recombination theory, but deviate up to 10% due contamination by He I lines. We report the observed emission lines of various ionization stages of Ne, P, S, Cl, Ar, Fe, and Ni, and show how certain line ratios vary between the five regions. We observe the pure-rotational H$_2$ lines in the vibrational ground state from 0-0 S(1) to 0-0 S(8), and in the first vibrationally excited state from 1-1 S(5) to 1-1 S(9). We derive H$_2$ excitation diagrams, and approximate the excitation with one thermal (~700 K) component representative of an average gas temperature, and one non-thermal component (~2700 K) probing the effect of UV pumping. We compare these results to an existing model for the Orion Bar PDR and highlight the differences with the observations.
Most low-mass stars form in stellar clusters that also contain massive stars, which are sources of far-ultraviolet (FUV) radiation. Theoretical models predict that this FUV radiation produces photodissociation regions (PDRs) on the surfaces of protoplanetary disks around low-mass stars, which affects planet formation within the disks. We report James Webb Space Telescope and Atacama Large Millimeter Array observations of a FUV-irradiated protoplanetary disk in the Orion Nebula. Emission lines are detected from the PDR; modeling their kinematics and excitation allowed us to constrain the physical conditions within the gas. We quantified the mass-loss rate induced by the FUV irradiation and found that it is sufficient to remove gas from the disk in less than a million years. This is rapid enough to affect giant planet formation in the disk.
Atrazine is one of the most widely used herbicide molecules in the triazine family. Despite its interdiction in the European Union in 2004, atrazine and its main degradation products remain among the most frequently found molecules in freshwater reservoirs in many European Union countries. Our study aims in obtaining insight into the desorption process of atrazine from the main soil absorbent material: clay. Constrained Molecular Dynamics simulations within the Density Functional Theory framework allow us to obtain a free energy desorption profile of atrazine from a Ca2+-montmorillonite surface. The results are interpreted in terms of atrazine inclination to the clay surface and moreover, in terms of hydration states of the cations present in the clay interlayer as well as the hydration state of the atrazine. The desorption mechanism is driven by atrazine alkyl groups and their sizes because of dispersion stabilizing effects. The highest barrier corresponds to the loss of the isopropyl interaction with the surface.
Sujets
Molecular clusters
Amorphous
CAH
Agrégats protonés
Excited states
Modélisation
Clusters
22 pole cryogenic ion trap
Polycyclic Aromatic Hydrocarbons
Disconnectivity tree
BOMD
Clay mineral
Auxiliary density functional theory
DUST
Brown dwarfs
Charge transfer state
White dwarfs
Dissociation
Infrared spectroscopy
DFT
Atomic data
Molecular processes
SCC-DFTB
Nanoparticles
Dusty plasma
HAP
Argon
Agrégats aqueux d'ammonium/ammoniac
Chimie quantique
Dftb
Quantum chemistry
Molecular dynamics
Au147
Argile
Abundances -ISM
Dynamique Moléculaire Car-Parrinello
Atomic scattering from surfaces
Biodegradation
CONSTANTS
Astrochimie
PAH
Dynamique électronique
Alanine dipeptide
Atrazine
Ammonium/ammonia water clusters
Approche mixte quantique/classique
Carbonaceous grains
CID
Dynamics
Infrared spectra
Dynamique moléculaire
Modelling
Carbon clusters
CONFIGURATION-INTERACTION
Champ de forces
Charged system and open shell
1
Benzene
Agrégats moléculaires
Density Functional Theory
DFTB-CI
Corannulene
QSAR
2
Clustering
Catalysis
Agrégats
ADFT
Threshold algorithm
Database
Probability flows
Carbon cluster
Density functional based tight binding DFTB
Anharmonic Infrared Spectroscopy
Barium
Agrégats d'eau
Charge resonance
Density functional theory
Disconnectivity Tree
Cryogenic ion trap
Chemical shift
Car-Parrinello molecular dynamics
Water clusters
Molecular data
Density functional tight binding
Benzene dimers
Configuration interaction
Optical spectra
Catalyse
Line profiles
Polycyclic aromatic hydrocarbon PAH
Collision Induced Dissociation
Methods laboratory molecular
Agrégats aqueux
DFTB
ISM molecules
Astrochemistry
Agrégats protonés uracile-eau
Dissipation