Theoretical study of "trapping sites" in cryogenic rare gas solids doped with β-dicarbonyl molecules

International audienceA deposition model to simulate the growth of doped rare gas crystals is used. The study involves organic molecules with a single intramolecular hydrogen bond such as malonaldehyde, 2chloromalonaldehyde and acetylacetone as impurities. Different trapping sites were obtained depending on the rare gas properties for a given impurity, and depending on the molecular size and shape for a given crystal. Simulations were carried out by using classical molecular dynamics methods including an anharmonic thermal correction, to take into account the zero point movement of the crystal. The results are correlated to spectroscopic data previously achieved for these systems by steady state IR spectroscopy

Experimental and numerical characterization of anisotropic damage evolution of forged Al6061-T6 alloy

AbstractAluminum alloy 6061-T6 (Al-Mg-Si) has been selected as the material of the vessel for the construction of Jules-Horowitz material testing reactor. Fracture mechanism of this alloy has been investigated using mechanical testing of smooth and notched tensile specimens loaded in different directions. A strong anisotropic fracture behavior has been observed. Microstructural studies using tomography and image analysis have shown a presence of anisotropic distributed coarse precipitates which is the key microstructural feature affecting the damage evolution. These observations were complemented by investigations on fractured tensile samples. A damage scenario of anisotropic growth and coalescence of voids is proposed to explain the fracture behavior associated with the distribution of precipitates. A GTN (Gurson-Tvergaard-Needleman) damage model is used to simulate this scenario and to predict damage evolution

Bacterial virulence factor inhibits caspase-4/11 activation in intestinal epithelial cells

The human pathogen enteropathogenic Escherichia coli (EPEC), as well as the mouse pathogen Citrobacter rodentium, colonize the gut mucosa via attaching and effacing lesion formation and cause diarrheal diseases. EPEC and C. rodentium type III secretion system (T3SS) effectors repress innate immune responses and infiltration of immune cells. Inflammatory caspases such as caspase-1 and caspase-4/11 are crucial mediators of host defense and inflammation in the gut via their ability to process cytokines such as interleukin (IL)-1β and IL-18. Here we report that the effector NleF binds the catalytic domain of caspase-4 and inhibits its proteolytic activity. Following infection of intestinal epithelial cells (IECs) EPEC inhibited caspase-4 and IL-18 processing in an NleF-dependent manner. Depletion of caspase-4 in IECs prevented the secretion of mature IL-18 in response to infection with EPECΔnleF. NleF-dependent inhibition of caspase-11 in colons of mice prevented IL-18 secretion and neutrophil influx at early stages of C. rodentium infection. Neither wild-type C. rodentium nor C. rodentiumΔnleF triggered neutrophil infiltration or IL-18 secretion in Cas11 or Casp1/11-deficient mice. Thus, IECs have a key role in modulating early innate immune responses in the gut via a caspase-4/11—IL-18 axis, which is targeted by virulence factors encoded by enteric pathogens

The role of spin-orbit coupling in the optical spectroscopy of atomic sodium isolated in solid xenon

Molecular dynamics calculations, based on the diatomics-in-molecules method, have been used to probe the manifestations of spin-orbit (SO) coupling in the experimental absorption bands of atomic sodium isolated in solid xenon. Inclusion of SO coupling of –320 cm−1 in spectral simulations of the 3p 2P 3s 2S transition leads to unequal band spacings which very closely match the asymmetrical bandshape observed for blue single vacancy (SV) site occupancy. This SO value, extracted in a previous MCD study, reveals the dramatic change in the effective SO coupling constant of the Na atom (from the gas phase value of +17 cm−1 ) in solid Xe when it is close to the 12 xenon atoms in the first surrounding sphere. In contrast, the symmetrical three-fold split band of the red tetra vacancy (TV) site in Na/Xe is not affected nearly as much by SO coupling. This reflects a greatly reduced “external heavy atom” effect when the 24 Xe atoms surrounding the Na atom in TV are located at greater distances. The contrasting behavior of sodium in the SV and TV sites suggests a strong dependence of the SO coupling strength on the Na–Xe distance

Historical CO2 emissions from land-use and land-cover change and their uncertainty

Emissions from land-use and land-cover change are a key component of the global carbon cycle. Models are required to disentangle these emissions and the land carbon sink, however, because only the sum of both can be physically observed. Their assessment within the yearly community-wide effort known as the Global Carbon Budget remains a major difficulty, because it combines two lines of evidence that are inherently inconsistent: bookkeeping models and dynamic global vegetation models. Here, we propose a unifying approach relying on a bookkeeping model that embeds processes and parameters calibrated on dynamic global vegetation models, and the use of an empirical constraint. We estimate global CO2 emissions from land-use and land-cover change were 1.36 ± 0.42 Pg C yr−1 (1-σ range) on average over 2009–2018, and 206 ± 57 Pg C cumulated over 1750–2018. We also estimate that land-cover change induced a global loss of additional sink capacity – that is, a foregone carbon removal, not part of the emissions – of 0.68 ± 0.57 Pg C yr−1 and 32 ± 23 Pg C over the same periods, respectively. Additionally, we provide a breakdown of our results' uncertainty following aspects that include the land-use and land-cover change data sets used as input, and the model's biogeochemical parameters. We find the biogeochemical uncertainty dominates our global and regional estimates, with the exception of tropical regions in which the input data dominates. Our analysis further identifies key sources of uncertainty, and suggests ways to strengthen the robustness of future Global Carbon Budgets

Upper Palaeolithic settlements in Buran-Kaya 3 (Crimea, Ukraine): new interdisciplinary researches of the layers 5-2, 6-1 and 6-2

Грот Буран Кая 3 (Крым, Украина) содержит уникальную стратиграфию литологических и культурных отложений, включающую индустрии среднего и верхнего палеолита. В частности, в слоях 5-2, 6-1, и 6-2 был обнаружен кремневый и костяной инвентарь, относящийся к эпиграветту. Эти же слои содержат многочисленные фаунистические остатки, а также антропологический материал. В данной статье публикуются некоторые результаты междисциплинарных исследований: техникотипологический анализ кремневого и костяного инвентаря; зооархеологическое изучение останков крупных млекопитающих; исследование технологии нанесения орнамента на кости; анализ палеоантропологических материалов. На основании полученных данных предлагается функциональная интерпретация стоянки, а также производится сравнение культурных характеристик эпиграветта Буран Каи 3 и памятников соседних территорий