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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Search for the doubly charmed baryon $ {\varXi}_{cc}^{+} $ in the $ {\varXi}_c^{+}{\pi}^{-}{\pi}^{+} $ final state

A search for the doubly charmed baryon $ {\varXi}_{cc}^{+} $ is performed in the $ {\varXi}_c^{+}{\pi}^{-}{\pi}^{+} $ invariant-mass spectrum, where the $ {\varXi}_c^{+} $ baryon is reconstructed in the pK - π + final state. The study uses proton-proton collision data collected with the LHCb detector at a centre- of-mass energy of 13 TeV, corresponding to a total integrated luminosity of 5.4 fb -1 . No significant signal is observed in the invariant-mass range of 3.4–3.8 GeV/ c 2 . Upper limits are set on the ratio of branching fractions multiplied by the production cross-section with respect to the $ {\varXi}_{cc}^{++} $ →( $ {\varXi}_c^{+} $ → pK - π + ) π + decay for different $ {\varXi}_{cc}^{+} $ mass and lifetime hypotheses in the rapidity range from 2.0 to 4.5 and the transverse momentum range from 2.5 to 25 GeV/ c . The results from this search are combined with a previously published search for the $ {\varXi}_{cc}^{+} $ → $ {\varLambda}_c^{+} $ K - π + decay mode, yielding a maximum local significance of 4.0 standard deviations around the mass of 3620 MeV/ c 2 , including systematic uncertainties. Taking into account the look-elsewhere effect in the 3.5–3.7 GeV/ c 2 mass window, the combined global significance is 2.9 standard deviations including systematic uncertainties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Self-Sacrificial Template Synthesis of Fe-N-C Catalysts with Dense Active Sites Deposited on A Porous Carbon Network for High Performance in PEMFC

In this study, iron-nitrogen-carbon (Fe-N-C) single-atom catalysts are promising sustainable alternatives to the costly and scarce platinum (Pt) to catalyze the oxygen reduction reactions (ORR) at the cathode of proton exchange membrane fuel cells (PEMFCs). However, Fe-N-C cathodes for PEMFC are made thicker than Pt/C ones, in order to compensate for the lower intrinsic ORR activity and site density of Fe-N-C materials. The thick electrodes are bound with mass transport issues that limit their performance at high current densities, especially in H 2 /air PEMFCs. Practical Fe-N-C electrodes must combine high intrinsic ORR activity, high site density, and fast mass transport. Herein, it has achieved an improved combination of these properties with a Fe-N-C catalyst prepared via a two-step synthesis approach, constructing first a porous zinc-nitrogen-carbon (Zn-N-C) substrate, followed by transmetallating Zn by Fe via chemical vapor deposition. A cathode comprising this Fe-N-C catalyst has exhibited a maximum power density of 0.53 W cm -2 in H 2 /air PEMFC at 80 °C. The improved power density is associated with the hierarchical porosity of the Zn-N-C substrate of this work, which is achieved by epitaxial growth of ZIF-8 onto g-C 3 N 4 , leading to a micro-mesoporous substrate.

25 ENERGY STORAGE↗
DOE OSTI2016

A tenascin-C mimetic peptide amphiphile nanofiber gel promotes neurite outgrowth and cell migration of neurosphere-derived cells

Biomimetic materials that display natural bioactive signals derived from extracellular matrix molecules like laminin and fibronectin hold promise for promoting regeneration of the nervous system. In this work, we investigated a biomimetic peptide amphiphile (PA) presenting a peptide derived from the extracellular glycoprotein tenascin-C, known to promote neurite outgrowth through interaction with β1 integrin. The tenascin-C mimetic PA (TN-C PA) was found to self-assemble into supramolecular nanofibers and was incorporated through co-assembly into PA gels formed by highly aligned nanofibers. TN-C PA content in these gels increased the length and number of neurites produced from neurons differentiated from encapsulated P19 cells. Furthermore, gels containing TN-C PA were found to increase migration of cells out of neurospheres cultured on gel coatings. These bioactive gels could serve as artificial matrix therapies in regions of neuronal loss to guide neural stem cells and promote through biochemical cues neurite extension after differentiation. One example of an important target would be their use as biomaterial therapies in spinal cord injury. Statement of Significance Tenascin-C is an important extracellular matrix molecule in the nervous system and has been shown to play a role in regenerating the spinal cord after injury and guiding neural progenitor cells during brain development, however, minimal research has been reported exploring the use of biomimetic biomaterials of tenascin-C. Here, we describe a self-assembling biomaterial system in which peptide amphiphiles present a peptide derived from tenascin-C that promotes neurite outgrowth. Encapsulation of neurons in hydrogels of aligned nanofibers formed by tenascin-C-mimetic peptide amphiphiles resulted in enhanced neurite outgrowth. Additionally, these peptide amphiphiles promoted migration of neural progenitor cells cultured on nanofiber coatings. Tenascin-C biomimetic biomaterials such as the one described here have significant potential in neuroregenerative medicine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

High-efficiency, air-stable manganese–iron oxide nanoparticle-pigmented solar selective absorber coatings toward concentrating solar power systems operating at 750 °C

Solar selective absorber coating with long-term thermal stability at high temperatures ≥750 °C in air is an important component to reduce the levelized cost of energy (LCOE) of concentrating solar power (CSP) systems toward 50% power efficiency and dispatchable solar electricity. Conventionally, solar spectral selectivity requires multilayer-interference coatings implemented by stringently controlled vacuum deposition, and these coatings degrade significantly at >700 °C in air. Herein, we established a quantitative design approach and demonstrated a proof-of-concept air-stable, manganese–iron oxide nanoparticle (NP)-pigmented solar selective coatings with a high solar absorptance of ~93%, a relatively low thermal emittance of ~52%, and an optical-to-thermal energy conversion efficiency >89% under 1,000× solar concentration at 750 °C toward Generation 3 CSP systems. These coatings demonstrate spectral selectivity using cost-effective spray coating approach, a notable improvement over conventional vacuum-deposited, multilayer solar selective coatings for low-cost, high-efficiency solar thermal receivers. In contrast to the thermal degradation of spectrally non-selective benchmark Pyromark 2500 coatings at 750 °C in air, the solar absorptance of the MnFe 2 O 4 -pigmented coatings on stainless steel 310 (SS 310) substrates is increased to ~92.9% and the optical-to-thermal energy conversion efficiency is improved to 89.7% after serving at 750 °C in air for 700 h. X-ray diffraction results reveal that this improvement is due to the transformation of MnFe 2 O 4 NPs into more thermodynamically stable, non-stoichiometric manganese-rich manganese ferrite and iron-rich manganese–iron oxide phases after 500 h aging at 750 °C. For >1,000 h-endurance testing at 750 °C in air and the subsequent 19 day-night thermal cycling between 750 °C (12 h/cycle) and 25 °C (12 h/cycle) on SS 310 substrates, the thermal degradation is mainly due to the CrO x microflake formation from SS 310 substrates rather than the coatings, which can be suppressed by preoxidizing the surface of SS 310. With lower emittance matrix material and further optimization of pigment NP stoichiometry, concentration, and coating thickness, it is promising to achieve an optimized thermal efficiency ≥92.5% with long-term thermal stability at 750 °C for Generation 3 CSP systems.

14 SOLAR ENERGY↗
DOE OSTI2017

An experimental and theoretical study of the thermal decomposition of C 4 H 6 isomers

The chemistry of small unsaturated hydrocarbons, such as 1,3–butadiene (1,3–C 4 H 6 ), 1,2–butadiene (1,2–C 4 H 6 ), 2–butyne (2–C 4 H 6 ) and 1–butyne (1–C 4 H 6 ), is of central importance to the modeling of combustion systems. These species are important intermediates in combustion processes, and yet their high-temperature chemistry remains poorly understood, with various dissociation and isomerization pathways proposed in the literature. Here we investigate the thermal decompositions of 1,3–C 4 H 6 , 1,2–C 4 H 6 , 2–C 4 H 6 and 1–C 4 H 6 inside a diaphragmless shock tube, at post shock total pressures of 26–261 Torr and temperatures ranging from 1428–2354 K, using laser schlieren densitometry. The experimental work has been complemented by high-level ab initio calculations, which collectively provide strong evidence that formally direct dissociation is the major channel for pyrolysis of 1,3–C 4 H 6 and 2–C 4 H 6 ; these paths have not been previously reported but are critical to reconciling the current work and disparate literature reports. The reaction mechanism presented here simulates the current experiments and experimental data from the literature very well. As a result, pressure and temperature dependent rate coefficients are given for the isomerization, formally direct and direct dissociation paths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Exceptionally tight membrane-binding may explain the key role of the synaptotagmin-7 C 2 A domain in asynchronous neurotransmitter release

Synaptotagmins (Syts) act as Ca 2+ sensors in neurotransmitter release by virtue of Ca 2+ -binding to their two C 2 domains, but their mechanisms of action remain unclear. Puzzlingly, Ca 2+ -binding to the C 2 B domain appears to dominate Syt1 function in synchronous release, whereas Ca 2+ -binding to the C 2 A domain mediates Syt7 function in asynchronous release. Here we show that crystal structures of the Syt7 C 2 A domain and C 2 AB region, and analyses of intrinsic Ca 2+ -binding to the Syt7 C2 domains using isothermal titration calorimetry, did not reveal major differences that could explain functional differentiation between Syt7 and Syt1. However, using liposome titrations under Ca 2+ saturating conditions, we show that the Syt7 C 2 A domain has a very high membrane affinity and dominates phospholipid binding to Syt7 in the presence or absence of l -α-phosphatidylinositol 4,5-diphosphate (PIP 2 ). For Syt1, the two Ca 2+ -saturated C 2 domains have similar affinities for membranes lacking PIP 2 , but the C 2 B domain dominates binding to PIP 2 -containing membranes. Mutagenesis revealed that the dramatic differences in membrane affinity between the Syt1 and Syt7 C 2 A domains arise in part from apparently conservative residue substitutions, showing how striking biochemical and functional differences can result from the cumulative effects of subtle residue substitutions. Viewed together, our results suggest that membrane affinity may be a key determinant of the functions of Syt C 2 domains in neurotransmitter release.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An Integrated Risk Assessment Process of Safety-Related Digital I&C Systems in Nuclear Power Plants

Upgrading the existing analog instrumentation and control (I&C) systems to state-of-the-art digital I&C (DI&C) systems will greatly benefit existing light water reactors. However, the issue of software common cause failure (CCF) remains an obstacle in terms of qualification for digital technologies. Existing analyses of CCFs in I&C systems mainly focus on hardware failures. With the application and upgrading of new DI&C systems, design flaws could cause software CCFs to become a potential threat to plant safety, considering that most redundancy designs use similar digital platforms or software in their operating and application systems. With complex multilayer redundancy designs to meet the single failure criterion, these I&C safety systems are of particular concern in U.S. Nuclear Regulatory Commission licensing procedures. In Fiscal Year 2019, the Risk-Informed Systems Analysis (RISA) Pathway of the U.S. Department of Energy’s Light Water Reactor Sustainability Program initiated a project to develop a risk assessment strategy for delivering a strong technical basis to support effective, licensable, and secure DI&C technologies for digital upgrades and designs. An integrated risk assessment for the DI&C process was proposed for this strategy to identify potential key digital-induced failures, implement reliability analyses of related digital safety I&C systems, and evaluate the unanalyzed sequences introduced by these failures (particularly software CCFs) at the plant level. Here this paper summarizes these RISA efforts in the risk analysis of safety-related DI&C systems at Idaho National Laboratory.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

HIGH-ACCURACY QUARTIC FORCE FIELD CALCULATIONS FOR THE SPECTROSCOPIC CONSTANTS AND VIBRATIONAL FREQUENCIES OF 1{sup 1} A' l-C{sub 3}H{sup -}: A POSSIBLE LINK TO LINES OBSERVED IN THE HORSEHEAD NEBULA PHOTODISSOCIATION REGION

It has been shown that rotational lines observed in the Horsehead nebula photodissociation region (PDR) are probably not caused by l-C{sub 3}H{sup +}, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to provide highly accurate rotational constants, as well as fundamental vibrational frequencies, for another candidate carrier: 1 {sup 1} A' C{sub 3}H{sup -}. The ab initio computed spectroscopic constants provided in this work are, compared to those necessary to define the observed lines, as accurate as the computed spectroscopic constants for many of the known interstellar anions. Additionally, the computed D{sub eff} for C{sub 3}H{sup -} is three times closer to the D deduced from the observed Horsehead nebula lines relative to l-C{sub 3}H{sup +}. As a result, 1 {sup 1} A' C{sub 3}H{sup -} is a more viable candidate for these observed rotational transitions. It has been previously proposed that at least C{sub 6}H{sup -} may be present in the Horsehead nebular PDR formed by way of radiative attachment through its dipole-bound excited state. C{sub 3}H{sup -} could form in a similar way through its dipole-bound state, but its valence excited state increases the number of relaxation pathways possible to reach the ground electronic state. In turn, the rate of formation for C{sub 3}H{sup -} could be greater than the rate of its destruction. C{sub 3}H{sup -} would be the seventh confirmed interstellar anion detected within the past decade and the first C{sub n}H{sup -} molecular anion with an odd n.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Improving robustness and computational efficiency using modern C++

For nearly two decades, the C++ programming language has been the dominant programming language for experimental HEP. The publication of ISO/IEC 14882:2011, the current version of the international standard for the C++ programming language, makes available a variety of language and library facilities for improving the robustness, expressiveness, and computational efficiency of C++ code. However, much of the C++ written by the experimental HEP community does not take advantage of the features of the language to obtain these benefits, either due to lack of familiarity with these features or concern that these features must somehow be computationally inefficient. In this paper, we address some of the features of modern C+-+, and show how they can be used to make programs that are both robust and computationally efficient. We compare and contrast simple yet realistic examples of some common implementation patterns in C, currently-typical C++, and modern C++, and show (when necessary, down to the level of generated assembly language code) the quality of the executable code produced by recent C++ compilers, with the aim of allowing the HEP community to make informed decisions on the costs and benefits of the use of modern C++.

Paterno, M.↗
DOE OSTI2023

CO and [C ii] line emission of molecular clouds: the impact of stellar feedback and non-equilibrium chemistry

We analyse synthetic 12 CO, 13 CO, and [C ii] emission maps of molecular cloud (MC) simulations from the SILCC-Zoom project. We present radiation, magnetohydrodynamic zoom-in simulations of individual clouds, both with and without radiative stellar feedback, forming in a turbulent multiphase interstellar medium following on-the-fly the evolution of e.g. H 2 , CO, and C + . We introduce a novel post-processing routine based on cloudy which accounts for higher ionization states of carbon due to stellar radiation in H ii regions. Synthetic emission maps of [C ii] in and around feedback bubbles show that the bubbles are largely devoid of [C ii], as recently found in observations, which we attribute to the further ionization of C+ into C 2+ . For both 12 CO and 13 CO, the cloud-averaged luminosity ratio, $L_\rm {CO}/L_\rm {[C\, \small {II}]}$, can neither be used as a reliable measure of the H 2 mass fraction nor of the evolutionary stage of the clouds. We note a relation between the $I_\rm {CO}/I_\rm {[C\, \small {II}]}$ intensity ratio and the H 2 mass fraction for individual pixels of our synthetic maps. The scatter, however, is too large to reliably infer the H 2 mass fraction. Finally, the assumption of chemical equilibrium overestimates H2 and CO masses by up to 150 and 50 per cent, respectively, and $L_\rm {CO}$ by up to 60 per cent. The masses of H and C + would be underestimated by 65 and 30 per cent, respectively, and $L_\rm {[C\, \small {II}]}$ by up to 35 per cent. Hence, the assumption of chemical equilibrium in MC simulations introduces intrinsic errors of a factor of 2 in chemical abundances, luminosities, and luminosity ratios.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

COMPARING [C ii], H i, AND CO DYNAMICS OF NEARBY GALAXIES

The H i and CO components of the interstellar medium (ISM) are usually used to derive the dynamical mass M{sub dyn} of nearby galaxies. Both components become too faint to be used as a tracer in observations of high-redshift galaxies. In those cases, the 158 μm line of atomic carbon ([C ii]) may be the only way to derive M{sub dyn}. As the distribution and kinematics of the ISM tracer affects the determination of M{sub dyn}, it is important to quantify the relative distributions of H i, CO, and [C ii]. H i and CO are well-characterized observationally, however, for [C ii] only very few measurements exist. Here we compare observations of CO, H i, and [C ii] emission of a sample of nearby galaxies, drawn from the HERACLES, THINGS, and KINGFISH surveys. We find that within R {sub 25}, the average [C ii] exponential radial profile is slightly shallower than that of the CO, but much steeper than the H i distribution. This is also reflected in the integrated spectrum (“global profile”), where the [C ii] spectrum looks more like that of the CO than that of the H i. For one galaxy, a spectrally resolved comparison of integrated spectra was possible; other comparisons were limited by the intrinsic line-widths of the galaxies and the coarse velocity resolution of the [C ii] data. Using high-spectral-resolution SOFIA [C ii] data of a number of star forming regions in two nearby galaxies, we find that their [C ii] linewidths agree better with those of the CO than the H i. As the radial extent of a given ISM tracer is a key input in deriving M{sub dyn} from spatially unresolved data, we conclude that the relevant length-scale to use in determining M{sub dyn} based on [C ii] data, is that of the well-characterized CO distribution. This length scale is similar to that of the optical disk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A deep search for faint galaxies associated with very low redshift C iv absorbers. III. The mass- and environment-dependent circumgalactic medium

Using Hubble Space Telescope Cosmic Origins Spectrograph observations of 89 QSO sightlines through the Sloan Digital Sky Survey footprint, we study the relationships between C iv absorption systems and the properties of nearby galaxies, as well as the large-scale environment. To maintain sensitivity to very faint galaxies, we restrict our sample to 0.0015 10{sup 9.5} M{sub ⊙}; lower-mass galaxies rarely exhibit significant C iv absorption (covering fraction f{sub C}=9{sub −6}{sup +12}% for 11 galaxies with M{sub ∗}<10{sup 9.5} M{sub ⊙}). Second, C iv detection within the M{sub ∗}>10{sup 9.5} M{sub ⊙} population depends on environment. Using a fixed-aperture environmental density metric for galaxies with ρ < 160 kpc at z<0.055, we find that 57{sub −13}{sup +12}% (8/14) of galaxies in low-density regions (regions with fewer than seven L>0.15 L∗ galaxies within 1.5 Mpc) have affiliated C iv absorption; however, none (0/7) of the galaxies in denser regions show C iv. Similarly, the C iv detection rate is lower for galaxies residing in groups with dark matter halo masses of M{sub halo}>10{sup 12.5} M{sub ⊙}. In contrast to C iv, H i is pervasive in the circumgalactic medium without regard to mass or environment. These results indicate that C iv absorbers with log N(C IV)≳13.5 cm{sup −2} trace the halos of M{sub ∗}>10{sup 9.5} M{sub ⊙} galaxies but also reflect larger-scale environmental conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Fretting of Secondary-Seal-Ring Candidate Materials in Air at Temperatures to 816 C

Superalloys containing chromium showed decreasing fretting damage with increasing temperature of 816 C. This trend was related to the ability of the alloys to generate self-protecting oxide films. The damage at 816 C was one-third to one-tenth of that at 23 C. Osmium, chromium, and chromium carbide platings were fretted at 23 and 450 C. Osmium was extremely protective at 23 C but oxidized excessively at 450 C. Chromium and chromium carbide gave about the same protection at 450 C as the oxide films that formed on the superalloys. High graphite and low graphite carbons were fretted at 23 and 327 C. High graphite carbon was superior at 327 C, but low graphite carbon was the best material examined at 23 C.

Bill, R. C.↗
NASA NTRS2016

Soil Moisture Active Passive Mission L4_C Data Product Assessment (Version 2 Validated Release)

The SMAP satellite was successfully launched January 31st 2015, and began acquiring Earth observation data following in-orbit sensor calibration. Global data products derived from the SMAP L-band microwave measurements include Level 1 calibrated and geolocated radiometric brightness temperatures, Level 23 surface soil moisture and freezethaw geophysical retrievals mapped to a fixed Earth grid, and model enhanced Level 4 data products for surface to root zone soil moisture and terrestrial carbon (CO2) fluxes. The post-launch SMAP mission CalVal Phase had two primary objectives for each science product team: 1) calibrate, verify, and improve the performance of the science algorithms, and 2) validate accuracies of the science data products as specified in the L1 science requirements. This report provides analysis and assessment of the SMAP Level 4 Carbon (L4_C) product pertaining to the validated release. The L4_C validated product release effectively replaces an earlier L4_C beta-product release (Kimball et al. 2015). The validated release described in this report incorporates a longer data record and benefits from algorithm and CalVal refinements acquired during the SMAP post-launch CalVal intensive period. The SMAP L4_C algorithms utilize a terrestrial carbon flux model informed by SMAP soil moisture inputs along with optical remote sensing (e.g. MODIS) vegetation indices and other ancillary biophysical data to estimate global daily net ecosystem CO2 exchange (NEE) and component carbon fluxes for vegetation gross primary production (GPP) and ecosystem respiration (Reco). Other L4_C product elements include surface (10 cm depth) soil organic carbon (SOC) stocks and associated environmental constraints to these processes, including soil moisture and landscape freeze/thaw (FT) controls on GPP and respiration (Kimball et al. 2012). The L4_C product encapsulates SMAP carbon cycle science objectives by: 1) providing a direct link between terrestrial carbon fluxes and underlying FT and soil moisture constraints to these processes, 2) documenting primary connections between terrestrial water, energy and carbon cycles, and 3) improving understanding of terrestrial carbon sink activity in northern ecosystems. There are no L1 science requirements for the L4_C product; however self-imposed requirements have been established focusing on NEE as the primary product field for validation, and on demonstrating L4_C accuracy and success in meeting product science requirements (Jackson et al. 2012). The other L4_C product fields also have strong utility for carbon science applications; however, analysis of these other fields is considered secondary relative to primary validation activities focusing on NEE. The L4_C targeted accuracy requirements are to meet or exceed a mean unbiased accuracy (ubRMSE) for NEE of 1.6 g C/sq m/d or 30 g C/sq m/yr, emphasizing northern (45N) boreal and arctic ecosystems; this is similar to the estimated accuracy level of in situ tower eddy covariance measurement-based observations (Baldocchi 2008).

Cal/Val↗
DOE OSTI2020

Production of Λ c + baryons in proton-proton and lead-lead collisions at s NN = 5.02 TeV

The transverse momentum ( p T ) spectra of inclusively produced Λ c + baryons are measured via the exclusive decay channel Λ c + → p K – π + using the CMS detector at the LHC. Spectra are measured as a function of transverse momentum in proton-proton ( p p ) and lead-lead (PbPb) collisions at a nucleon-nucleon center-of-mass energy of 5.02 TeV. The measurement is performed within the Λ c + rapidity interval | y | < 1 in the p T range of 5–20 GeV/ c in p p and 10–20 GeV/ c in PbPb collisions. The observed yields of Λ c + for p T of 10–20 GeV/ c suggest a suppression in central PbPb collisions compared to p p collisions scaled by the number of nucleon-nucleon (NN) interactions. The Λ c + / D 0 production ratio in p p collisions is compared to theoretical models. In PbPb collisions, this ratio is consistent with the result from p p collisions in their common p T range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for the semileptonic decays Ξ c 0 → Ξ 0 ℓ + ℓ − at Belle

Using the full data sample of 980 fb − 1 collected with the Belle detector at the KEKB asymmetric energy electron-positron collider, we report the results of the first search for the rare semileptonic decays Ξ c 0 → Ξ 0 ℓ + ℓ − ( ℓ = e or μ ). No significant signals are observed in the Ξ 0 ℓ + ℓ − invariant-mass distributions. Taking the decay Ξ c 0 → Ξ − π + as the normalization mode, we report 90% credibility upper limits on the branching fraction ratios B ( Ξ c 0 → Ξ 0 e + e − ) / B ( Ξ c 0 → Ξ − π + ) < 6.7 × 10 − 3 and B ( Ξ c 0 → Ξ 0 μ + μ − ) / B ( Ξ c 0 → Ξ − π + ) < 4.3 × 10 − 3 based on the phase-space assumption for signal decays. The 90% credibility upper limits on the absolute branching fractions of B ( Ξ c 0 → Ξ 0 e + e − ) and B ( Ξ c 0 → Ξ 0 μ + μ − ) are found to be 9.9 × 10 − 5 and 6.5 × 10 − 5 , respectively. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2020

Identification of preferred multimodal ligand‐binding regions on IgG1 F C using nuclear magnetic resonance and molecular dynamics simulations

Abstract In this study, the binding of multimodal chromatographic ligands to the IgG1 F C domain were studied using nuclear magnetic resonance and molecular dynamics simulations. Nuclear magnetic resonance experiments carried out with chromatographic ligands and a perdeuterated 15 N‐labeled F C domain indicated that while single‐mode ion exchange ligands interacted very weakly throughout the F C surface, multimodal ligands containing negatively charged and aromatic moieties interacted with specific clusters of residues with relatively high affinity, forming distinct binding regions on the F C . The multimodal ligand‐binding sites on the F C were concentrated in the hinge region and near the interface of the C H 2 and C H 3 domains. Furthermore, the multimodal binding sites were primarily composed of positively charged, polar, and aliphatic residues in these regions, with histidine residues exhibiting some of the strongest binding affinities with the multimodal ligand. Interestingly, comparison of protein surface property data with ligand interaction sites indicated that the patch analysis on F C corroborated molecular‐level binding information obtained from the nuclear magnetic resonance experiments. Finally, molecular dynamics simulation results were shown to be qualitatively consistent with the nuclear magnetic resonance results and to provide further insights into the binding mechanisms. An important contribution to multimodal ligand‐F C binding in these preferred regions was shown to be electrostatic interactions and π–π stacking of surface‐exposed histidines with the ligands. This combined biophysical and simulation approach has provided a deeper molecular‐level understanding of multimodal ligand–F C interactions and sets the stage for future analyses of even more complex biotherapeutics.

Gudhka, Ronak B.↗
DOE OSTI2023

Comparison of δ 13 C analyses of individual foraminifer ( Orbulina universa ) shells by secondary ion mass spectrometry and gas source mass spectrometry

Rationale: The use of secondary ion mass spectrometry (SIMS) to perform micrometer-scale in situ carbon isotope (δ 13 C) analyses of shells of marine microfossils called planktic foraminifers holds promise to explore calcification and ecological processes. The potential of this technique, however, cannot be realized without comparison to traditional whole-shell δ 13 C values measured by gas source mass spectrometry (GSMS). Methods: Paired SIMS and GSMS δ 13 C values measured from final chamber fragments of the same shell of the planktic foraminifer Orbulina universa are compared. The SIMS–GSMS δ 13 C differences (Δ 13 C SIMS-GSMS ) were determined via paired analysis of hydrogen peroxide-cleaned fragments of modern cultured specimens and of fossil specimens from deep-sea sediments that were either untreated, sonicated, and cleaned with hydrogen peroxide or vacuum roasted. After treatment, fragments were analyzed by a CAMECA IMS 1280 SIMS instrument and either a ThermoScientific MAT-253 or a Fisons Optima isotope ratio mass spectrometer (GSMS). Results: Paired analyses of cleaned fragments of cultured specimens (n = 7) yield no SIMS–GSMS δ 13 C difference. However, paired analyses of untreated (n = 18) and cleaned (n = 12) fragments of fossil shells yield average Δ 13 C SIMS-GSMS values of 0.8‰ and 0.6‰ (±0.2‰, 2 SE), respectively, while vacuum roasting of fossil shell fragments (n = 11) removes the SIMS–GSMS δ 13 C difference. Conclusions: The noted Δ 13 C SIMS-GSMS values are most likely due to matrix effects causing sample–standard mismatch for SIMS analyses but may also be a combination of other factors such as SIMS measurement of chemically bound water. The volume of material analyzed via SIMS is ~10 5 times smaller than that analyzed by GSMS; hence, the extent to which these Δ 13 C SIMS-GSMS values represent differences in analyte or instrument factors remains unclear.

58 GEOSCIENCES↗