Maison de la Simulation

Abstract Transmission spectroscopy 1–3 of exoplanets has revealed signatures of water vapour, aerosols and alkali metals in a few dozen exoplanet atmospheres 4,5 . However, these previous inferences with the Hubble and Spitzer Space Telescopes were hindered by the observations’ relatively narrow wavelength range and spectral resolving power, which precluded the unambiguous identification of other chemical species—in particular the primary carbon-bearing molecules 6,7 . Here we report a broad-wavelength 0.5–5.5 µm atmospheric transmission spectrum of WASP-39b 8 , a 1,200 K, roughly Saturn-mass, Jupiter-radius exoplanet, measured with the JWST NIRSpec’s PRISM mode 9 as part of the JWST Transiting Exoplanet Community Early Release Science Team Program 10–12 . We robustly detect several chemical species at high significance, including Na (19 σ ), H 2 O (33 σ ), CO 2 (28 σ ) and CO (7 σ ). The non-detection of CH 4 , combined with a strong CO 2 feature, favours atmospheric models with a super-solar atmospheric metallicity. An unanticipated absorption feature at 4 µm is best explained by SO 2 (2.7 σ ), which could be a tracer of atmospheric photochemistry. These observations demonstrate JWST’s sensitivity to a rich diversity of exoplanet compositions and chemical processes.

We present a new set of solar metallicity atmosphere and evolutionary models for very cool brown dwarfs and self-luminous giant exoplanets, which we term ATMO 2020. Atmosphere models are generated with our state-of-the-art 1D radiative-convective equilibrium code ATMO , and are used as surface boundary conditions to calculate the interior structure and evolution of 0.001–0.075 M ⊙ objects. Our models include several key improvements to the input physics used in previous models available in the literature. Most notably, the use of a new H–He equation of state including ab initio quantum molecular dynamics calculations has raised the mass by ~1−2% at the stellar–substellar boundary and has altered the cooling tracks around the hydrogen and deuterium burning minimum masses. A second key improvement concerns updated molecular opacities in our atmosphere model ATMO , which now contains significantly more line transitions required to accurately capture the opacity in these hot atmospheres. This leads to warmer atmospheric temperature structures, further changing the cooling curves and predicted emission spectra of substellar objects. We present significant improvement for the treatment of the collisionally broadened potassium resonance doublet, and highlight the importance of these lines in shaping the red-optical and near-infrared spectrum of brown dwarfs. We generate three different grids of model simulations, one using equilibrium chemistry and two using non-equilibrium chemistry due to vertical mixing, all three computed self-consistently with the pressure-temperature structure of the atmosphere. We show the impact of vertical mixing on emission spectra and in colour-magnitude diagrams, highlighting how the 3.5−5.5 μ m flux window can be used to calibrate vertical mixing in cool T–Y spectral type objects.

Nitric oxide and superoxide anion, both formed in inflamed tissues, react rapidly to form the peroxynitrite anion (ONOO-), a strong oxidant which can initiate reactions characteristic of hydroxyl radical (HO.), nitronium ion (NO2+) and nitrogen dioxide radical (NO2.). Peroxynitrite, therefore, may cause DNA or tissue damage, contributing to the multistage carcinogenesis process. We have studied reactions of various bases, nucleosides or deoxynucleosides with peroxynitrite in vitro. Guanine reacted rapidly with peroxynitrite under physiological conditions and formed several substances, two of which were yellow, a characteristic of nitro and nitroso compounds. On the basis of chromatographic and spectral evidence we identified the major compound (which accounts for approximately 80% of all compounds formed) as 8-nitroguanine. Its formation was maximal at approximately pH 8 and increased dose-dependently with peroxynitrite concentration, but was not dependent on guanine concentration. The presence of ferric ions, which has been shown to catalyse nitration of tyrosine, did not affect nitration of guanine. 8-Nitroguanine could act as a specific marker for DNA damage induced by peroxynitrite in inflamed tissues.

Accepted in ApJL

Abstract Measuring the abundances of carbon and oxygen in exoplanet atmospheres is considered a crucial avenue for unlocking the formation and evolution of exoplanetary systems 1,2 . Access to the chemical inventory of an exoplanet requires high-precision observations, often inferred from individual molecular detections with low-resolution space-based 3–5 and high-resolution ground-based 6–8 facilities. Here we report the medium-resolution ( R ≈ 600) transmission spectrum of an exoplanet atmosphere between 3 and 5 μm covering several absorption features for the Saturn-mass exoplanet WASP-39b (ref. 9 ), obtained with the Near Infrared Spectrograph (NIRSpec) G395H grating of JWST. Our observations achieve 1.46 times photon precision, providing an average transit depth uncertainty of 221 ppm per spectroscopic bin, and present minimal impacts from systematic effects. We detect significant absorption from CO 2 (28.5 σ ) and H 2 O (21.5 σ ), and identify SO 2 as the source of absorption at 4.1 μm (4.8 σ ). Best-fit atmospheric models range between 3 and 10 times solar metallicity, with sub-solar to solar C/O ratios. These results, including the detection of SO 2 , underscore the importance of characterizing the chemistry in exoplanet atmospheres and showcase NIRSpec G395H as an excellent mode for time-series observations over this critical wavelength range 10 .

Abstract Photochemistry is a fundamental process of planetary atmospheres that regulates the atmospheric composition and stability 1 . However, no unambiguous photochemical products have been detected in exoplanet atmospheres so far. Recent observations from the JWST Transiting Exoplanet Community Early Release Science Program 2,3 found a spectral absorption feature at 4.05 μm arising from sulfur dioxide (SO 2 ) in the atmosphere of WASP-39b. WASP-39b is a 1.27-Jupiter-radii, Saturn-mass (0.28 M J ) gas giant exoplanet orbiting a Sun-like star with an equilibrium temperature of around 1,100 K (ref. 4 ). The most plausible way of generating SO 2 in such an atmosphere is through photochemical processes 5,6 . Here we show that the SO 2 distribution computed by a suite of photochemical models robustly explains the 4.05-μm spectral feature identified by JWST transmission observations 7 with NIRSpec PRISM (2.7 σ ) 8 and G395H (4.5 σ ) 9 . SO 2 is produced by successive oxidation of sulfur radicals freed when hydrogen sulfide (H 2 S) is destroyed. The sensitivity of the SO 2 feature to the enrichment of the atmosphere by heavy elements (metallicity) suggests that it can be used as a tracer of atmospheric properties, with WASP-39b exhibiting an inferred metallicity of about 10× solar. We further point out that SO 2 also shows observable features at ultraviolet and thermal infrared wavelengths not available from the existing observations.

Abstract The Saturn-mass exoplanet WASP-39b has been the subject of extensive efforts to determine its atmospheric properties using transmission spectroscopy 1–4 . However, these efforts have been hampered by modelling degeneracies between composition and cloud properties that are caused by limited data quality 5–9 . Here we present the transmission spectrum of WASP-39b obtained using the Single-Object Slitless Spectroscopy (SOSS) mode of the Near Infrared Imager and Slitless Spectrograph (NIRISS) instrument on the JWST. This spectrum spans 0.6–2.8 μm in wavelength and shows several water-absorption bands, the potassium resonance doublet and signatures of clouds. The precision and broad wavelength coverage of NIRISS/SOSS allows us to break model degeneracies between cloud properties and the atmospheric composition of WASP-39b, favouring a heavy-element enhancement (‘metallicity’) of about 10–30 times the solar value, a sub-solar carbon-to-oxygen (C/O) ratio and a solar-to-super-solar potassium-to-oxygen (K/O) ratio. The observations are also best explained by wavelength-dependent, non-grey clouds with inhomogeneous coverageof the planet’s terminator.

We present a new set of solar metallicity atmosphere and evolutionary models for very cool brown dwarfs and self-luminous giant exoplanets, which we term ATMO 2020. Atmosphere models are generated with our state-of-the-art 1D radiative-convective equilibrium code ATMO, and are used as surface boundary conditions to calculate the interior structure and evolution of $0.001-0.075 M objects. Our models include several key improvements to the input physics used in previous models available in the literature. Most notably, the use of a new H-He equation of state including ab initio quantum molecular dynamics calculations has raised the mass by -1-2% at the stellar-substellar boundary and has altered the cooling tracks around the hydrogen and deuterium burning minimum masses. A second key improvement concerns updated molecular opacities in our atmosphere model ATMO, which now contains significantly more line transitions required to accurately capture the opacity in these hot atmospheres. This leads to warmer atmospheric temperature structures, further changing the cooling curves and predicted emission spectra of substellar objects. We present significant improvement for the treatment of the collisionally broadened potassium resonance doublet, and highlight the importance of these lines in shaping the red-optical and near-infrared spectrum of brown dwarfs. We generate three different grids of model simulations, one using equilibrium chemistry and two using non-equilibrium chemistry due to vertical mixing, all three computed self-consistently with the pressure-temperature structure of the atmosphere. We show the impact of vertical mixing on emission spectra and in colour-magnitude diagrams, highlighting how the $3.5-5.5\,\mathrm{\mu m}$ flux window can be used to calibrate vertical mixing in cool T-Y spectral type objects.

Supercapacitors are electrochemical devices which store energy by ion adsorption on the surface of a porous carbon. They are characterized by high power delivery. The use of nanoporous carbon to increase their energy density should not hinder their fast charging. However, the mechanisms for ion transport inside electrified nanopores remain largely unknown. Here we show that the diffusion is characterized by a hierarchy of time scales arising from ion confinement, solvation, and electrosorption effects. By combining electrochemistry experiments with molecular dynamics simulations, we determine the in-pore conductivities and diffusion coefficients and their variations with the applied potential. We show that the diffusion of the ions is slower by 1 order of magnitude compared to the bulk electrolyte. The desolvation of the ions occurs on much faster time scales than electrosorption.

ABSTRACT The admitted, conventional scenario to explain the complex spectral evolution of brown dwarfs (BDs) since their first detection 20 years ago has always been the key role played by micron-size condensates, called “dust” or “clouds,” in their atmosphere. This scenario, however, faces major problems, in particular the J-band brightening and the resurgence of FeH absorption at the L to T transition, and a physical first-principle understanding of this transition is lacking. In this Letter, we propose a new, completely different explanation for BD and extrasolar giant planet (EGP) spectral evolution, without the need to invoke clouds. We show that, due to the slowness of the CO/CH 4 and N 2 /NH 3 chemical reactions, brown dwarf (L and T, respectively) and EGP atmospheres are subject to a thermo-chemical instability similar in nature to the fingering or chemical convective instability present in Earth oceans and at the Earth core/mantle boundary. The induced small-scale turbulent energy transport reduces the temperature gradient in the atmosphere, explaining the observed increase in near-infrared J – H and J – K colors of L dwarfs and hot EGPs, while a warming up of the deep atmosphere along the L to T transition, as the CO/CH 4 instability vanishes, naturally solves the two aforementioned puzzles, and provides a physical explanation of the L to T transition. This new picture leads to a drastic revision of our understanding of BD and EGP atmospheres and their evolution.

Abstract Measuring the metallicity and carbon-to-oxygen (C/O) ratio in exoplanet atmospheres is a fundamental step towards constraining the dominant chemical processes at work and, if in equilibrium, revealing planet formation histories. Transmission spectroscopy (for example, refs. 1,2 ) provides the necessary means by constraining the abundances of oxygen- and carbon-bearing species; however, this requires broad wavelength coverage, moderate spectral resolution and high precision, which, together, are not achievable with previous observatories. Now that JWST has commenced science operations, we are able to observe exoplanets at previously uncharted wavelengths and spectral resolutions. Here we report time-series observations of the transiting exoplanet WASP-39b using JWST’s Near InfraRed Camera (NIRCam). The long-wavelength spectroscopic and short-wavelength photometric light curves span 2.0–4.0 micrometres, exhibit minimal systematics and reveal well defined molecular absorption features in the planet’s spectrum. Specifically, we detect gaseous water in the atmosphere and place an upper limit on the abundance of methane. The otherwise prominent carbon dioxide feature at 2.8 micrometres is largely masked by water. The best-fit chemical equilibrium models favour an atmospheric metallicity of 1–100-times solar (that is, an enrichment of elements heavier than helium relative to the Sun) and a substellar C/O ratio. The inferred high metallicity and low C/O ratio may indicate significant accretion of solid materials during planet formation (for example, refs. 3,4 , ) or disequilibrium processes in the upper atmosphere (for example, refs. 5,6 ).

We compute the leading, strong-interaction contribution to the anomalous magnetic moment of the electron, muon, and tau using lattice quantum chromodynamics (QCD) simulations. Calculations include the effects of u, d, s, and c quarks and are performed directly at the physical values of the quark masses and in volumes of linear extent larger than 6 fm. All connected and disconnected Wick contractions are calculated. Continuum limits are carried out using six lattice spacings. We obtain a_{e}^{LO-HVP}=189.3(2.6)(5.6)×10^{-14}, a_{μ}^{LO-HVP}=711.1(7.5)(17.4)×10^{-10} and a_{τ}^{LO-HVP}=341.0(0.8)(3.2)×10^{-8}, where the first error is statistical and the second is systematic.

Abstract Carbon dioxide (CO 2 ) is a key chemical species that is found in a wide range of planetary atmospheres. In the context of exoplanets, CO 2 is an indicator of the metal enrichment (that is, elements heavier than helium, also called ‘metallicity’) 1–3 , and thus the formation processes of the primary atmospheres of hot gas giants 4–6 . It is also one of the most promising species to detect in the secondary atmospheres of terrestrial exoplanets 7–9 . Previous photometric measurements of transiting planets with the Spitzer Space Telescope have given hints of the presence of CO 2 , but have not yielded definitive detections owing to the lack of unambiguous spectroscopic identification 10–12 . Here we present the detection of CO 2 in the atmosphere of the gas giant exoplanet WASP-39b from transmission spectroscopy observations obtained with JWST as part of the Early Release Science programme 13,14 . The data used in this study span 3.0–5.5 micrometres in wavelength and show a prominent CO 2 absorption feature at 4.3 micrometres (26-sigma significance). The overall spectrum is well matched by one-dimensional, ten-times solar metallicity models that assume radiative–convective–thermochemical equilibrium and have moderate cloud opacity. These models predict that the atmosphere should have water, carbon monoxide and hydrogen sulfide in addition to CO 2 , but little methane. Furthermore, we also tentatively detect a small absorption feature near 4.0 micrometres that is not reproduced by these models.

In this work we investigate the impact of calculating non-equilibrium chemical abundances consistently with the temperature structure for the atmospheres of highly-irradiated, close-in gas giant exoplanets. Chemical kinetics models have been widely used in the literature to investigate the chemical compositions of hot Jupiter atmospheres which are expected to be driven away from chemical equilibrium via processes such as vertical mixing and photochemistry. All of these models have so far used pressure–temperature (P–T) profiles as fixed model input. This results in a decoupling of the chemistry from the radiative and thermal properties of the atmosphere, despite the fact that in nature they are intricately linked. We use a one-dimensional radiative-convective equilibrium model, ATMO, which includes a sophisticated chemistry scheme to calculate P–T profiles which are fully consistent with non-equilibrium chemical abundances, including vertical mixing and photochemistry. Our primary conclusion is that, in cases of strong chemical disequilibrium, consistent calculations can lead to differences in the P–T profile of up to 100 K compared to the P–T profile derived assuming chemical equilibrium. This temperature change can, in turn, have important consequences for the chemical abundances themselves as well as for the simulated emission spectra. In particular, we find that performing the chemical kinetics calculation consistently can reduce the overall impact of non-equilibrium chemistry on the observable emission spectrum of hot Jupiters. Simulated observations derived from non-consistent models could thus yield the wrong interpretation. We show that this behaviour is due to the non-consistent models violating the energy budget balance of the atmosphere.

Abstract We present an atmospheric transmission spectrum for the ultra-hot Jupiter WASP-121b, measured using the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope . Across the 0.47–1 wavelength range, the data imply an atmospheric opacity comparable to—and in some spectroscopic channels exceeding—that previously measured at near-infrared wavelengths (1.15–1.65 ). Wavelength-dependent variations in the opacity rule out a gray cloud deck at a confidence level of 3.7 σ and may instead be explained by VO spectral bands. We find a cloud-free model assuming chemical equilibrium for a temperature of 1500 K and a metal enrichment of 10–30× solar matches these data well. Using a free-chemistry retrieval analysis, we estimate a VO abundance of dex. We find no evidence for TiO and place a 3 σ upper limit of −7.9 dex on its abundance, suggesting TiO may have condensed from the gas phase at the day–night limb. The opacity rises steeply at the shortest wavelengths, increasing by approximately five pressure scale heights from 0.47 to 0.3 in wavelength. If this feature is caused by Rayleigh scattering due to uniformly distributed aerosols, it would imply an unphysically high temperature of 6810 ± 1530 K. One alternative explanation for the short-wavelength rise is absorption due to SH (mercapto radical), which has been predicted as an important product of non-equilibrium chemistry in hot Jupiter atmospheres. Irrespective of the identity of the NUV absorber, it likely captures a significant amount of incident stellar radiation at low pressures, thus playing a significant role in the overall energy budget, thermal structure, and circulation of the atmosphere.

Abstract The anomalously large radii of strongly irradiated exoplanets have remained a major puzzle in astronomy. Based on a two-dimensional steady-state atmospheric circulation model, the validity of which is assessed by comparison to three-dimensional calculations, we reveal a new mechanism, namely the advection of the potential temperature due to mass and longitudinal momentum conservation, a process occurring in the Earth’s atmosphere or oceans. In the deep atmosphere, the vanishing heating flux forces the atmospheric structure to converge to a hotter adiabat than the one obtained with 1D calculations, implying a larger radius for the planet. Not only do the calculations reproduce the observed radius of HD 209458b, but also reproduce the observed correlation between radius inflation and irradiation for transiting planets. Vertical advection of potential temperature induced by non-uniform atmospheric heating thus provides a robust mechanism to explain the inflated radii of irradiated hot Jupiters.

Abstract The Na‐ion battery is recognized as a possible alternative to the Li‐ion battery for applications where power and cost override energy density performance. However, the increasing instability of their electrolyte with temperature is still problematic. Thus, a central question remains how to design Na‐based electrolytes. Here, the discovery of a Na‐based electrolyte formulation is reported which enlists four additives (vinylene carbonate, succinonitrile, 1,3‐propane sultone, and sodium difluoro(oxalate)borate) in proper quantities that synergistically combine their positive attributes to enable a stable solid electrolyte interphase at both negative and positive electrodes surface at 55 °C. Moreover, the role of each additive that consists in producing specific NaF coatings, thin elastomers, sulfate‐based deposits, and so on via combined impedance and X‐ray photoelectron spectroscopy is rationalized. It is demonstrated that empirical electrolyte design rules previously established for Li‐ion technology together with theoretical guidance is vital in the quest for better Na‐based electrolytes that can be extended to other chemistries. Overall, this finding, which is implemented to 18 650 cells, widens the route to the rapid development of the Na‐ion technology based on Na 3 V 2 (PO 4 ) 2 F 3 /C chemistry.

The tactual scanning of five naturalistic textures was recorded with an apparatus that is capable of measuring the tangential interaction force with a high degree of temporal and spatial resolution. The resulting signal showed that the transformation from the geometry of a surface to the force of traction and, hence, to the skin deformation experienced by a finger is a highly nonlinear process. Participants were asked to identify simulated textures reproduced by stimulating their fingers with rapid, imposed lateral skin displacements as a function of net position. They performed the identification task with a high degree of success, yet not perfectly. The fact that the experimental conditions eliminated many aspects of the interaction, including low-frequency finger deformation, distributed information, as well as normal skin movements, shows that the nervous system is able to rely on only two cues: amplitude and spectral information. The examination of the “spatial spectrograms” of the imposed lateral skin displacement revealed that texture could be represented spatially, despite being sensed through time and that these spectrograms were distinctively organized into what could be called “spatial formants.” This finding led us to speculate that the mechanical properties of the finger enables spatial information to be used for perceptual purposes in humans with no distributed sensing, which is a principle that could be applied to robots.

Graft failure is a major complication after unrelated cord blood transplantation. Presence of HLA-antibodies before cord blood transplantation may impact graft failure. To analyze the effect of anti-HLA antibodies on unrelated cord blood transplantation outcomes, we analyzed 294 unrelated cord blood transplant recipients after reduced intensity conditioning regimen. The majority of the patients (82%) were transplanted for malignancies, 60% with double-unrelated cord blood transplant, 63% were HLA mismatched. Retrospectively, pre-unrelated cord blood transplant serum was tested for HLA-Ab using Luminex™ platform. Results were interpreted as mean fluorescence intensity (MFI) against donor-specific mismatch. Among 62 recipients (23%) who had anti-HLA antibodies before unrelated cord blood transplant, 14 patients had donor specific anti-HLA antibodies (DSA) (7 were donor-specific anti-HLA antibodies for single unrelated cord blood transplant and 7 for double unrelated cord blood transplant). Donor specific anti-HLA antibodies threshold ranged from 1620-17629 of mean fluorescence intensity (MFI). Cumulative incidence of Day-60 neutrophil engraftment was 76%: 44% for recipients with donor specific anti-HLA antibodies and 81% in those without donor specific anti-HLA antibodies (P=0.006). The cumulative incidence of 1-year transplant related mortality was 46% in patients with donor specific anti-HLA antibodies and 32% in those without antibodies (P=0.06). The presence of donor specific anti-HLA antibodies was associated with a trend for decreased survival rate (42% vs. 29%; P=0.07). Donor specific anti-HLA antibody in recipients of unrelated cord blood transplant is associated with graft failure and decreased survival. Patient's screening for donor specific anti-HLA antibodies before unrelated cord blood transplantation is recommended before choosing an HLA mismatched cord blood unit. Whenever possible it is important to avoid selecting a unit for which the patient has donor specific anti-HLA antibodies.

We present an analysis of Spitzer/Infrared Array Camera primary transit and secondary eclipse light curves measured for HD 209458b, using Gaussian process models to marginalize over the intrapixel sensitivity variations in the 3.6 and 4.5 μm channels and the ramp effect in the 5.8 and 8.0 μm channels. The main advantage of this approach is that we can account for a broad range of degeneracies between the planet signal and systematics without actually having to specify a deterministic functional form for the latter. Our results do not confirm a previous claim of water absorption in transmission. Instead, our results are more consistent with a featureless transmission spectrum, possibly due to a cloud deck obscuring molecular absorption bands. For the emission data, our values are not consistent with the thermal inversion in the dayside atmosphere that was originally inferred from these data. Instead, we agree with another re-analysis of these same data, which concluded a non-inverted atmosphere provides a better fit. We find that a solar-abundance clear-atmosphere model without a thermal inversion underpredicts the measured emission in the 4.5 μm channel, which may suggest the atmosphere is depleted in carbon monoxide. An acceptable fit to the emission data can be achieved by assuming that the planet radiates as an isothermal blackbody with a temperature of 1484 ± 18 K.