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At least 1,729 records · Page 96

An Electrochemical Strategy to Synthesize Disilanes and Oligosilanes from Chlorosilanes**

Silanes are important compounds in industrial and synthetic chemistry. Here, we develop a general approach for the synthesis of disilanes as well as linear and cyclic oligosilanes via the reductive activation of readily available chlorosilanes. The efficient and selective generation of silyl anion intermediates, which are arduous to achieve by other means, allows for the synthesis of various novel oligosilanes by heterocoupling. In particular, this work presents a modular synthesis for a variety of functionalized cyclosilanes, which may give rise to materials with distinct properties from linear silanes but remain challenging synthetic targets. In comparison to the traditional Wurtz coupling, our method features milder conditions and improved chemoselectivity, broadening the functional groups that are compatible in oligosilane preparation. Furthermore, computational studies support a mechanism whereby differential activation of sterically and electronically distinct chlorosilanes are achieved in an electrochemically driven radical-polar crossover mechanism.

36 MATERIALS SCIENCE↗

Engineering of 2‐ketoacid Decarboxylases for Production of Isobutanol and Other Fusel Alcohols in Saccharomyces cerevisiae

Isobutanol is a fusel alcohol that can be produced microbially for use as a biofuel or upgraded into sustainable aviation fuel (SAF). A key enzyme in the isobutanol biosynthetic pathway is 2-ketoacid decarboxylase (KDC), which irreversibly decarboxylates 2-ketoisovalerate (KIV) to yield isobutyraldehyde. However, many previously characterized KDC enzymes also act promiscuously on other 2-ketoacids, (e.g., pyruvate) to produce a related aldehyde (e.g., acetaldehyde). This unwanted side reaction is especially important when isobutanol is produced in Saccharomyces cerevisiae (S. cerevisiae) because it leads to pyruvate being diverted to ethanol. In order to make S. cerevisiae a strict isobutanologen, a KDC enzyme that is specific for KIV must be deployed. In this study, we used a combination of cell-based and in vitro enzyme assays to investigate KDC substrate specificity, characterizing a large set of homologs for KIV, pyruvate, and phenylpyruvate (PPV) activity. A diverse range of substrate specificities was discovered, and some previously uncharacterized KDCs were revealed to have high KIV activity and low pyruvate activity. Multi-site saturation mutagenesis (SSM) of one of these KDCs identified mutants with increased KIV activity, while maintaining low levels of pyruvate activity. In a KIV bioconversion experiment, bioprospected and engineered KDCs allowed similar KIV consumption to when using the previously characterized Lactococcus lactis KdcA, though with some ethanol also produced. The KDCs identified here show promise for production of isobutanol and other alcohols derived from 2-ketoacids, and the dataset of newly characterized KDCs can inform future efforts to understand and engineer substrate specificity in KDCs.

2-ketoacid decarboxylase↗

New mechanistic insights in the NH 3 -SCR reactions at low temperature

The present study is focused on the investigation of the low temperature Standard SCR reaction mechanism over Fe- and Cu-promoted zeolites. Different techniques are employed, including in situ DRIFTS, transient reaction analysis and chemical trapping techniques. The results present strong evidence of nitrite formation in the oxidative activation of NO and of their role in SCR reactions. These elements lead to a deeper understanding of the standard SCR chemistry at low temperature and can potentially improve the consistency of mechanistic mathematical models. Furthermore, comprehension of the mechanism on a fundamental level can contribute to the development of improved SCR catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

GeantV: Results from the Prototype of Concurrent Vector Particle Transport Simulation in HEP

Full detector simulation was among the largest CPU consumers in all CERN experiment software stacks for the first two runs of the Large Hadron Collider. In the early 2010s, it was projected that simulation demands would scale linearly with increasing luminosity, with only partial compensation from increasing computing resources. The extension of fast simulation approaches to cover more use cases that represent a larger fraction of the simulation budget is only part of the solution, because of intrinsic precision limitations. The remainder corresponds to speeding up the simulation software by several factors, which is not achievable by just applying simple optimizations to the current code base. In this context, the GeantV R&D project was launched, aiming to redesign the legacy particle transport code in order to benefit from features of fine-grained parallelism, including vectorization and increased locality of both instruction and data. This paper provides an extensive presentation of the results and achievements of this R&D project, as well as the conclusions and lessons learned from the beta version prototype.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Asymptotics of Selberg-like integrals by lattice path counting

We obtain explicit expressions for positive integer moments of the probability density of eigenvalues of the Jacobi and Laguerre random matrix ensembles, in the asymptotic regime of large dimension. These densities are closely related to the Selberg and Selberg-like multidimensional integrals. Our method of solution is combinatorial: it consists in the enumeration of certain classes of lattice paths associated to the solution of recurrence relations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Semiclassical matrix model for quantum chaotic transport with time-reversal symmetry

We show that the semiclassical approach to chaotic quantum transport in the presence of time-reversal symmetry can be described by a matrix model. In other words, we construct a matrix integral whose perturbative expansion satisfies the semiclassical diagrammatic rules for the calculation of transport statistics. One of the virtues of this approach is that it leads very naturally to the semiclassical derivation of universal predictions from random matrix theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

In-situ DRIFTS measurements for the mechanistic study of NO oxidation over a commercial Cu-CHA catalyst

We report a mechanistic DRIFTS in-situ study of NO 2 , NO + O 2 and NO adsorption on a commercial Cu-CHA catalyst for NH 3 -SCR of NO x . Both pre-reduced and pre-oxidized catalyst samples were investigated with the aim of clarifying mechanistic aspects of the NO oxidation to NO 2 as a preliminary step towards the study of the Standard SCR reaction mechanism at low temperatures. Nitrosonium cations (NO + , N formal oxidation state = +3) were identified as key surface intermediates in the process of NO (+2) oxidation to NO 2 (+4) and nitrates (+5). While NO + and nitrates were formed simultaneously upon catalyst exposure to NO 2 , nitrates evolved consecutively to NO + when the catalyst was exposed to NO + O 2 , suggesting that nitrite-like species, and not NO 2 , are formed as the primary products of the NO oxidative activation over Cu-CHA. Upon catalyst exposure to NO only, i.e. in the absence of gaseous O 2 , NO + and then nitrates were formed on a pre-oxidized sample but not on a pre-reduced one, which demonstrates the red-ox nature of the NO oxidation mechanism. The negative effect of H 2 O on NO + and nitrates formation was also clearly established. Assuming Cu dimers as the active sites for NO oxidation to NO 2 , we propose a mechanism which reconciles all the experimental observations. Specifically, we show that such a mechanism also explains the observed kinetic effects of H 2 O, O 2 and NO 2 on the NO oxidation activity of the investigated Cu zeolite catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In-situ monitoring of atomically dispersed Pt sites supported on OMS-2 during CO 2 activation

Atomically dispersed catalysts have drawn great interest lately, as they showcase a high density of active sites, selectivity, and high turnover frequencies in oxidation chemistry due to labile oxygen activation. In contrast, the applications of these catalysts have lagged in reduction reactions due to the ambiguity caused by the sintering and restructuring of active sites. To bridge this gap, the evolution of Pt 4+ isomorphically substituted into an octahedral molecular sieve structure (OMS-2) under reductive conditions was correlatively characterized using multiple in-situ analytical techniques such as ambient pressure X-ray photoelectron spectroscopy, environmental transmission electron microscopy, and solid-state nuclear magnetic resonance. The surface dynamics of the Pt single atoms were revealed during the Reverse Water Gas Shift (RWGS) reaction, where the active sites were identified as two-coordinated platinum single atoms. Under reaction, we show nonbinding atoms adjacent to the single atoms restructured the motif of the single atoms to Pt 2+ via ion mobility of potassium, increasing the activation energy by 25.6 kJ/mol. Here, this work also highlights the potential for increased stability of the single atom sites via isomorphic substitution of the metal oxide support, since the Pt-OMS-2 catalyst retained activity for about 33 h before deactivation, after which nanoparticles were observed in TEM images. This work offers a new perspective in single atom synthesis using the metal oxide as the host for the single atom site, instead of adatoms on the surface

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Preface: Special Issue on Catalytic Control of Lean-Burn Engine Exhaust Emissions

This issue of Catalysis Today includes original research articles based on select presentations from the Mobile Emissions Control Symposium at the 22nd North American Catalysis Society (NACS) Meeting held in Detroit in June 2011, with a particular focus on catalyzed diesel emissions control. The Symposium was dedicated to the memory of Dr. Haren Gandhi, a visionary technology leader and a passionate environmental advocate.

33 ADVANCED PROPULSION SYSTEMS↗

Preface: Challenges for Catalytic Exhaust Aftertreatment

This special issue of Catalysis Today continues the tradition established since the 18th NAM in Cancun, 2003, of publishing the highlights coming from these catalytic after-treatment technologies sessions, where this volume contains 18 papers based on oral and poster presentations of the 23rd NAM, 2013. The guest editors would like to thank all of the catalyst scientists and engineers who presented in the "Emission control" sessions, and especially the authors who contributed to this special issue of Catalysis Today.

diesel particulate filters↗

The single-cell transcriptome program of nodule development cellular lineages in Medicago truncatula

Legumes establish a symbiotic relationship with nitrogen-fixing rhizobia by developing nodules. Nodules are modified lateral roots that undergo changes in their cellular development in response to bacteria, but the transcriptional reprogramming that occurs in these root cells remains largely uncharacterized. Here, we describe the cell-type-specific transcriptome response of Medicago truncatula roots to rhizobia during early nodule development in the wild-type genotype Jemalong A17, complemented with a hypernodulating mutant (sunn-4) to expand the cell population responding to infection and subsequent biological inferences. The analysis identifies epidermal root hair and stele sub-cell types associated with a symbiotic response to infection and regulation of nodule proliferation. Trajectory inference shows cortex-derived cell lineages differentiating to form the nodule primordia and, posteriorly, its meristem, while modulating the regulation of phytohormone-related genes. Gene regulatory analysis of the cell transcriptomes identifies new regulators of nodulation, including STYLISH 4, for which the function is validated.

Cell Biology↗

Reverse martensitic transformation on the corrosion behavior of a 2304 lean duplex stainless steel

This study investigates the influence of the reverse martensitic transformation on the corrosion behavior of 2304 lean duplex stainless steel (LDSS) at low temperatures (400–600°C). The steel underwent cold rolling, followed by isochronal annealing for 0.5 h. Phase transformations and microstructures were analyzed using X-ray diffraction, scanning electron microscopy, and transmission electron microscopy. Corrosion resistance was evaluated using a syringe cell with cyclic potentiodynamic polarization in 0.6 M NaCl solution and double-loop electrochemical potentiokinetic reactivation in 0.5 M H 2 SO 4 + 0.001 M KSCN solution. A bimodal breakdown potential behavior, associated with either pitting or transpassivity, was observed in the as-received (AR) and samples annealed at 400°C. Pitting in the AR sample was associated with Al–Mg–Si–Ca–O inclusions, while pitting on the samples annealed at 400°C was linked to local reduced passive film resistance. Severe cold rolling enhanced the pitting resistance of 2304 LDSS. Selective electrochemical etching revealed preferential corrosion at phase interfaces and within the austenite phase. Additionally, annealing at 500°C to 600°C led to a marked decrease in pitting resistance and increased sensitization. Electron backscatter diffraction analysis of the corroded pits in the annealed specimens indicated that pits tend to nucleate and grow in α'-martensite/austenite regions. Furthermore, the nanostructure formed during low-temperature reversion, characterized by dislocation-cell martensite with high dislocation density and stacking faults, may adversely affect corrosion resistance due to heterogeneities associated with alloying element redistribution.

36 MATERIALS SCIENCE↗

Elevated manganese and cognitive performance in school-aged children and their mothers

Background: Growing evidence suggests that excess manganese (Mn) in children is associated with neurobehavioral impairments. In Brazil, elevated hair Mn concentrations were reported in children living near a ferro-manganese alloy plant. Objectives: We investigated these children's and caregivers' cognitive function in relation to bioindicators of Mn exposure. Methods: In this cross-sectional study, the WISC-III was administered to 83 children aged between 6 and 12 years; the Raven Progressive Matrix was administered to the primary caregivers (94% mothers), who likewise responded to a questionnaire on socio demographics and birth history. Mn in hair (MnH) and blood (MnB) and blood lead (PbB) were measured by graphite furnace atomic absorption spectrometry (GFAAS). Results: Children's mean MnB and MnH were 8.2 {mu}g/L (2.7-23.4) and 5.83 {mu}g/g (0.1-86.68), respectively. Mean maternal MnH was 3.50 {mu}g/g (0.10-77.45) and correlated to children's MnH (rho=0.294, p=0.010). Children's MnH was negatively related to Full-Scale Intelligence Quotient (IQ) and Verbal IQ; {beta} coefficients for MnH were -5.78 (95% CI -10.71 to -0.21) and -6.72 (-11.81 to -0.63), adjusted for maternal education and nutritional status. Maternal MnH was negatively associated with performance on the Raven's ({beta}=-2.69, 95% CI -5.43 to 0.05), adjusted for education years, family income and age. Conclusions: These findings confirm that high MnH in children is associated with poorer cognitive performance, especially in the verbal domain. Primary caregiver's IQ is likewise associated to Mn exposure, suggesting that, in this situation, children's cognition may be affected directly and indirectly by Mn exposure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Calorimeter development for the SuperNEMO double beta decay experiment

SuperNEMO is a double-β decay experiment, which will employ the successful tracker–calorimeter technique used in the recently completed NEMO-3 experiment. SuperNEMO will implement 100 kg of double-β decay isotope, reaching a sensitivity to the neutrinoless double-β decay (Ovββ) half-life of the order of 10 26 yr, corresponding to a Majorana neutrino mass of 50–100 meV. One of the main goals and challenges of the SuperNEMO detector development programme has been to reach a calorimeter energy resolution, ΔE/E, around 3%/ $\sqrt{E9MeV)}$σ, or 7% $\sqrt{E9MeV)}$ FWHM (full width at half maximum), using a calorimeter composed of large volume plastic scintillator blocks coupled to photomultiplier tubes. Here, we describe the R&D programme and the final design of the SuperNEMO calorimeter that has met this challenging goal.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Next generation Arctic vegetation maps: Aboveground plant biomass and woody dominance mapped at 30 m resolution across the tundra biome

The Arctic is warming faster than anywhere else on Earth, placing tundra ecosystems at the forefront of global climate change. Plant biomass is a fundamental ecosystem attribute that is sensitive to changes in climate, closely tied to ecological function, and crucial for constraining ecosystem carbon dynamics. However, the amount, functional composition, and distribution of plant biomass are only coarsely quantified across the Arctic. Therefore, we developed the first moderate resolution (30 m) maps of live aboveground plant biomass (g m −2 ) and woody plant dominance (%) for the Arctic tundra biome, including the mountainous Oro Arctic. We modeled biomass for the year 2020 using a new synthesis dataset of field biomass harvest measurements, Landsat satellite seasonal synthetic composites, ancillary geospatial data, and machine learning models. Additionally, we quantified pixel-wise uncertainty in biomass predictions using Monte Carlo simulations and validated the models using a robust, spatially blocked and nested cross-validation procedure. Observed plant and woody plant biomass values ranged from 0 to ∼6000 g m −2 (mean ≈ 350 g m −2 ), while predicted values ranged from 0 to ∼4000 g m −2 (mean ≈ 275 g m −2 ), resulting in model validation root-mean-squared-error (RMSE) ≈ 400 g m −2 and R 2 ≈ 0.6. Our maps not only capture large-scale patterns of plant biomass and woody plant dominance across the Arctic that are linked to climatic variation (e.g., thawing degree days), but also illustrate how fine-scale patterns are shaped by local surface hydrology, topography, and past disturbance. By providing data on plant biomass across Arctic tundra ecosystems at the highest resolution to date, our maps can significantly advance research and inform decision-making on topics ranging from Arctic vegetation monitoring and wildlife conservation to carbon accounting and land surface modeling.

Climate change↗