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Risk-Adaptive Experimental Design for High-Consequence Systems: LDRD Final Report

Constructing accurate statistical models of critical system responses typically requires an enormous amount of data from physical experiments or numerical simulations. Unfortunately, data generation is often expensive and time consuming. To streamline the data generation process, optimal experimental design determines the 'best' allocation of experiments with respect to a criterion that measures the ability to estimate some important aspect of an assumed statistical model. While optimal design has a vast literature, few researchers have developed design paradigms targeting tail statistics, such as quantiles. In this project, we tailored and extended traditional design paradigms to target distribution tails. Our approach included (i) the development of new optimality criteria to shape the distribution of prediction variances, (ii) the development of novel risk-adapted surrogate models that provably overestimate certain statistics including the probability of exceeding a threshold, and (iii) the asymptotic analysis of regression approaches that target tail statistics such as superquantile regression. To accompany our theoretical contributions, we released implementations of our methods for surrogate modeling and design of experiments in two complementary open source software packages, the ROL/OED Toolkit and PyApprox.

97 MATHEMATICS AND COMPUTING↗

Machine Learning Neutrino-Nucleus Cross Sections

Neutrino-nucleus scattering cross sections are critical theoretical inputs for long-baseline neutrino oscillation experiments. However, robust modeling of these cross sections remains challenging. For a simple but physically motivated toy model of the DUNE experiment, we demonstrate that an accurate neural-network model of the cross section—leveraging only Standard-Model symmetries— can be learned from near-detector data. We perform a neutrino oscillation analysis with simulated far-detector events, finding that oscillation analysis results enabled by our data-driven cross-section model approach the theoretical limit achievable with perfect prior knowledge of the cross section. We further quantify the effects of flux shape and detector resolution uncertainties as well as systematics from cross-section mismodeling. This proof-of-principle study highlights the potential of future neutrino near-detector datasets and data-driven cross-section models.

Tame-Narvaez, Karla [Fermilab] (ORCID:000000022249↗

Detection of Low-energy Breaks in Gamma-Ray Burst Prompt Emission Spectra

The radiative process responsible for gamma-ray burst (GRB) prompt emission has not been identified yet. If dominated by fast-cooling synchrotron radiation, the part of the spectrum immediately below the νF{sub ν} peak energy should display a power-law behavior with slope α{sub 2}=−3/2, which breaks to a higher value α{sub 1}=−2/3 (i.e., to a harder spectral shape) at lower energies. Prompt emission spectral data (usually available down to ∼10--20 keV) are consistent with one single power-law behavior below the peak, with typical slope 〈α〉=−1, higher than (and then inconsistent with) the expected value α{sub 2}=−3/2. To better characterize the spectral shape at low energy, we analyzed 14 GRBs for which the Swift X-ray Telescope started observations during the prompt. When available, Fermi-GBM observations have been included in the analysis. For 67% of the spectra, models that usually give a satisfactory description of the prompt (e.g., the Band model) fail to reproduce the 0.5–1000 keV spectra: low-energy data outline the presence of a spectral break around a few keV. We then introduce an empirical fitting function that includes a low-energy power law α{sub 1}, a break energy E{sub break}, a second power law α{sub 2}, and a peak energy E{sub peak}. We find 〈α{sub 1}〉=−0.66 (σ=0.35), 〈log(E{sub break}/ keV)〉=0.63 (σ=0.20), 〈α{sub 2}〉=−1.46 (σ=0.31), and 〈log(E{sub peak}/ keV)〉=2.1 (σ=0.56). The values 〈α{sub 1}〉 and 〈α{sub 2}〉 are very close to expectations from synchrotron radiation. In this context, E{sub break} corresponds to the cooling break frequency. The relatively small ratio E{sub peak}/E{sub break}∼30 suggests a regime of moderately fast cooling, which might solve the long-lasting problem of the apparent inconsistency between measured and predicted low-energy spectral index.

79 ASTRONOMY AND ASTROPHYSICS↗

Measurement of the Crab Nebula Spectrum Past 100 TeV with HAWC

In this study, we present TeV gamma-ray observations of the Crab Nebula, the standard reference source in ground-based gamma-ray astronomy, using data from the High Altitude Water Cherenkov (HAWC) Gamma-Ray Observatory. In this analysis we use two independent energy estimation methods that utilize extensive air shower variables such as the core position, shower angle, and shower lateral energy distribution. In contrast, the previously published HAWC energy spectrum roughly estimated the shower energy with only the number of photomultipliers triggered. This new methodology yields a much-improved energy resolution over the previous analysis and extends HAWC's ability to accurately measure gamma-ray energies well beyond 100 TeV. The energy spectrum of the Crab Nebula is well fit to a log-parabola shape $\left(\tfrac{{dN}}{{dE}}={\phi }_{0}{\left(E/7\mathrm{TeV}\right)}^{-\alpha -\beta \mathrm{ln}\left(E/7\mathrm{TeV}\right)}\right)$ with emission up to at least 100 TeV. For the first estimator, a ground parameter that utilizes fits to the lateral distribution function to measure the charge density 40 m from the shower axis, the best-fit values are ${\phi }_{o}=(2.35\pm {0.04}_{-0.21}^{+0.20})\times {10}^{-13}$ (TeV cm 2 s) -1 , $\alpha =2.79\pm {0.02}_{-0.03}^{+0.01}$, and $\beta =0.10\pm {0.01}_{-0.03}^{+0.01}$. For the second estimator, a neural network that uses the charge distribution in annuli around the core and other variables, these values are ${\phi }_{o}=(2.31\pm {0.02}_{-0.17}^{+0.32})\times {10}^{-13}$ (TeV cm 2 s) -1 , $\alpha =2.73\pm {0.02}_{-0.02}^{+0.03}$, and β = 0.06 ± 0.01 ± 0.02. The first set of uncertainties is statistical; the second set is systematic. Both methods yield compatible results. Finally, these measurements are the highest-energy observation of a gamma-ray source to date.

79 ASTRONOMY AND ASTROPHYSICS↗

Boundary of the Distribution of Solar Wind Proton Beta versus Temperature Anisotropy

Abstract The frequency distribution of solar wind protons, measured in the vicinity of Earth’s orbit, is customarily plotted in ( β ∥ , T ⊥ / T ∥ ) phase space. Here, T ⊥ / T ∥ is the ratio of perpendicular and parallel temperatures, and β ∥ = 8 π nT ∥ / B 2 is the ratio of parallel thermal energy to background magnetic field energy, the so-called “parallel beta,” with ⊥ and ∥ denoting directions with respect to the ambient magnetic field. Such a frequency distribution, plotted as a two-dimensional histogram, forms a peculiar rhombic shape defined with an outer boundary in the said phase space. Past studies reveal that the threshold conditions for temperature anisotropy–driven plasma instability partially account for the boundary on the high- β ∥ side. The low- β ∥ side remains largely unexplained despite some efforts. Work by Vafin et al. recently showed that certain contours of collisional relaxation frequency, ν pp , when parameterized by T ⊥ / T ∥ and β ∥ , could match the overall shape of the left-hand boundary, thus suggesting that the collisional relaxation process might be closely related to the formation of the left-hand boundary. The present paper extends the analysis by Vafin et al. and carries out the dynamical computation of the collisional relaxation process for an ensemble of initial proton states with varying degrees of anisotropic temperatures. The final states of the relaxed protons are shown to closely match the observed boundary to the left of the ( β ∥ , T ⊥ / T ∥ ) phase space. When coupled with a similar set of calculations for the ensemble in the collective instability regime, it is found that the combined collisional/collective effects provide the baseline explanation for the observation.

Astronomy & Astrophysics↗

Coordination and control – limits in standard representations of multi-reservoir operations in hydrological modeling

Abstract. Major multi-reservoir cascades represent a primary mechanism for dealing with hydrologic variability and extremes within institutionally complex river basins worldwide. These coordinated management processes fundamentally reshape water balance dynamics. Yet, multi-reservoir coordination processes have been largely ignored in the increasingly sophisticated representations of reservoir operations within large-scale hydrological models. The aim of this paper is twofold, namely (i) to provide evidence that the common modeling practice of parameterizing each reservoir in a cascade independently from the others is a significant approximation and (ii) to demonstrate potential unintended consequences of this independence approximation when simulating the dynamics of hydrological extremes in complex reservoir cascades. We explore these questions using the Water Balance Model, which features detailed representations of the human infrastructure coupled to the natural processes that shape water balance dynamics. It is applied to the Upper Snake River basin in the western US and its heavily regulated multi-reservoir cascade. We employ a time-varying sensitivity analysis that utilizes the method of Morris factor screening to explicitly track how the dominant release rule parameters evolve both along the cascade and in time according to seasonal high- and low-flow events. This enables us to address aim (i) by demonstrating how the progressive and cumulative dominance of upstream releases significantly dampens the ability of downstream reservoir rules' parameters to influence flow conditions. We address aim (ii) by comparing simulation results with observed reservoir operations during critical low-flow and high-flow events in the basin. Our time-varying parameter sensitivity analysis with the method of Morris clarifies how independent single-reservoir parameterizations and their tacit assumption of independence leads to reservoir release behaviors that generate artificial water shortages and flooding, whereas the observed coordinated cascade operations avoided these outcomes for the same events. To further explore the role of (non-)coordination in the large deviations from the observed operations, we use an offline multi-reservoir water balance model in which adding basic coordination mechanisms drawn from the observed emergency operations is sufficient to correct the deficiencies of the independently parameterized reservoir rules from the hydrological model. These results demonstrate the importance of understanding the state–space context in which reservoir releases occur and where operational coordination plays a crucial role in avoiding or mitigating water-related extremes. Understanding how major infrastructure is coordinated and controlled in major river basins is essential for properly assessing future flood and drought hazards in a changing world.

54 ENVIRONMENTAL SCIENCES↗

Photoproduction of K0K0-bar with the GlueX Experiment

In this dissertation, we study photoproduction of K0 ?K 0 through the KSKLp and KSKSp ?nal states with the GlueX Phase-I (GlueX-I) data set. We measure the spin-density matrix elements (SDMEs) and di?erential cross section of ?(1020) ! KSKL to better understand photoproduction of light vector mesons. A mass independent Partial Wave Analysis (PWA) of the KSKL and KSKS meson spectrum below 2 GeV is also undertaken to study the meson spectrum with JPC = even++ and odd??. The ?(1020) di?erential cross section is measured at E = 8:2 ? 8:8 GeV and ?t = 0:15 ? 1:00 GeV2. The di?erential cross section is well described by an exponential decay with slope 4:44?0:01 GeV?2 and the integrated cross section is determined to be 295:7?0:4 nb, only statistical uncertainties are quoted. Both measurements are consistent and far more precise than the previous measurement by Ballam et al. [1]. The ?(1020) SDMEs were measured in nine bins of ?t in the same range. At low ?t, we ?nd the data were consistent with s-channel helicity conservation, SCHC, i. e. the only non-zero SDMEs were ?1 1?1 = ?Im(?2 1?1) = 1=2. At higher ?t, the SDMEs deviate from SCHC and the measurements indicate this is due to natural parity exchange since we observe that the SDMEs are consistent with zero unnatural exchange. We also ?find that the contribution from helicity double-flip amplitudes is consistent with zero. The measured SDMEs are in poor agreement with theoretical predictions put forward by JPAC [35]. These measurements will serve as input to re?ne models of production processes, which will be essential for the interpretation of possible signals of exotic mesons in GlueX. Analysis of the spectrum above the ?(1020) indicates the presence of at least three particles at ? 1:50, ? 1:75, and 2:20 GeV. We employ simple parametrizations of the resonance line shape based on relativistic Breit-Wigner functions considering cases with and without interference. The resonance at ? 1:50 GeV is not identifi?ed as any specifi?c resonance, but could be due to interference between the ?(1450) and !(1420). Our models favor the resonance at ~1:75 GeV as the X(1750) rather than the ?(1680). We ?find that introducing a third Breit-Winger into the models improves the ?t quality with the ?2/ndf going from 1.75 to 1.59 and 1.41 to 1.18 for models without and with interference respectively. A PWA of the KSKL spectrum indicates that the spectrum is consistent with exclusively spin-1 contribution up to ? 1:6 GeV. Above ? 1:6 GeV we ?find evidence for a small spin-3 contribution. We also ?nd that the spectrum predominantly positive reflectivity up to ? 1:6 GeV, after which the spectrum becomes a nearly equal mix of both. The KSKS system shows a rich spectrum with multiple resonance structures but is more statistically limited than the KSKL system. Modelling the line shape we ?find evidence at greater than 10? level in favor of a resonance at ? 1:75 GeV. The model parameters suggest this resonance is the f0(1710). The PWA of the KSKS system was inconclusive. However, using a small set of amplitudes suggests that the spin-2 contribution to the spectrum is primarily in the range 1:2?1:6 GeV, where f2(1270), a2(1320) and f02 (1525) are expected.

Linera, Gabriel Rodriguez↗

Unfolding Structure Formation in the Dark Universe via Weak Gravitational Lensing: from Pixels to Cosmology in the Dark Energy Survey and Roman Space Telescope

Weak gravitational lensing (deflection of light from distant galaxies due to the gravitational potential of intervening mass) is one of the most exciting probes in cosmology as it is sensitive both to the growth of the large-scale structure and the expansion history of the Universe. We can measure the coherent distortion of galaxy shapes (which we call cosmic shear) and infer the matter distribution. With next-generation imaging surveys such as the Vera C. Rubin Observatory Legacy Survey of Space and Time (Rubin LSST) and the Nancy G. Roman Space Telescope (Roman), there is immense new promise in understanding the fundamental nature of dark matter and dark energy. With datasets from current experiments like the Dark Energy Survey (DES), we see apparent cosmological tensions between experiments that may either be real and indicate new physics or new systematics we do not yet understand. LSST and Roman will increase the number of galaxies we have observed by an order of magnitude, leading to improved constraints on our cosmological model by up to 300%. These experiments will have the potential to prove if these cosmological tensions are real. However, our control of systematic uncertainties must also improve by similar levels to achieve the promise of what these missions can deliver. To achieve these scientific outcomes, the challenges of determining galaxy shapes and redshifts and modeling the impact of astrophysical effects must be solved. My PhD has focused on enabling weak lensing science in DES and Roman. I co-led the shear analysis teams in DES to produce the largest weak lensing galaxy sample, as well as the final DES cosmological analysis of cosmic shear. For Roman, I have led two papers characterizing and mitigating shear-related systematics with image simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

On the interaction of the PKS B1358–113 radio galaxy with the A1836 cluster

Here we present the analysis of multifrequency data gathered for the Fanaroff-Riley type-II (FR II) radio galaxy PKS B1358-113, hosted in the brightest cluster galaxy in the center of A1836. The galaxy harbors one of the most massive black holes known to date, and our analysis of the acquired optical data reveals that this black hole is only weakly active, with a mass accretion rate M-dot {sub acc}∼2×10{sup −4} M-dot {sub Edd}∼0.02 M{sub ⊙} yr{sup –1}. Based on analysis of new Chandra and XMM-Newton X-ray observations and archival radio data, and assuming the well-established model for the evolution of FR II radio galaxies, we derive the preferred range for the jet kinetic luminosity L {sub j} ∼ (1-6) × 10{sup –3} L {sub Edd} ∼ (0.5-3) × 10{sup 45} erg s{sup –1}. This is above the values implied by various scaling relations proposed for radio sources in galaxy clusters, being instead very close to the maximum jet power allowed for the given accretion rate. We also constrain the radio source lifetime as τ{sub j} ∼ 40-70 Myr, meaning the total amount of deposited jet energy E {sub tot} ∼ (2-8) × 10{sup 60} erg. We argue that approximately half of this energy goes into shock heating of the surrounding thermal gas, and the remaining 50% is deposited into the internal energy of the jet cavity. The detailed analysis of the X-ray data provides indication for the presence of a bow shock driven by the expanding radio lobes into the A1836 cluster environment. We derive the corresponding shock Mach number in the range M{sub sh}∼2--4, which is one of the highest claimed for clusters or groups of galaxies. This, together with the recently growing evidence that powerful FR II radio galaxies may not be uncommon in the centers of clusters at higher redshifts, supports the idea that jet-induced shock heating may indeed play an important role in shaping the properties of clusters, galaxy groups, and galaxies in formation. In this context, we speculate on a possible bias against detecting stronger jet-driven shocks in poorer environments, resulting from inefficient electron heating at the shock front, combined with a relatively long electron-ion temperature equilibration timescale.

79 ASTRONOMY AND ASTROPHYSICS↗

Geometry Dependence of Magnetization Reversal in Nanocomposite Alloys

The geometrical optimization of aligned hard-soft permanent-magnet nanocomposites is investigated by model calculations. Considered criteria are the shapes of the soft and c-axis-aligned hard phases, the packing fraction of the soft phase, and magnetostatic interactions. Taking into account that the energy product is enhanced via the volume fraction of the soft phase, subject to maintaining coercivity, we find that the best structures are soft-magnetic cubes as well as long rods with a square cross section. Comparing embedded soft cubes with embedded soft spheres of the same size, our nucleation-field analysis shows that the volume fraction of the soft phase is enhanced by 91%, with a coercivity reduction of only 25%. Magnetostatic interactions often but not always deteriorate the permanent-magnet performance, as exemplified by the example of MnBi:FeCo bilayers and multilayers.

magnetization reversal↗

The Milky Way tomography with Sloan Digital Sky Survey. V. Mapping the dark matter halo

We present robust constraints from the Sloan Digital Sky Survey (SDSS) on the shape and distribution of the dark matter halo within the Milky Way (MW). Using the number density distribution and kinematics of SDSS halo stars, we probe the dark matter distribution to heliocentric distances exceeding ∼10 kpc and galactocentric distances exceeding ∼20 kpc. Our analysis utilizes Jeans equations to generate two-dimensional acceleration maps throughout the volume; this approach is thoroughly tested on a cosmologically derived N-body+SPH simulation of a MW-like galaxy. We show that the known accelerations (gradients of the gravitational potential) can be successfully recovered in such a realistic system. Leveraging the baryonic gravitational potential derived by Bovy and Rix, we show that the gravitational potential implied by the SDSS observations cannot be explained, assuming Newtonian gravity, by visible matter alone: the gravitational force experienced by stars at galactocentric distances of ∼20 kpc is as much as three times stronger than what can be attributed to purely visible matter. We also show that the SDSS data provide a strong constraint on the shape of the dark matter halo potential. Within galactocentric distances of ∼20 kpc, the dark matter halo potential is well described as an oblate halo with axis ratio q{sub DM}{sup Φ}=0.7±0.1; this corresponds to an axis ratio q{sub DM}{sup ρ}∼0.4±0.1 for the dark matter density distribution. Because of our precise two-dimensional measurements of the acceleration of the halo stars, we can reject several MOND models as an explanation of the observed behavior.

79 ASTRONOMY AND ASTROPHYSICS↗

Analysis of Dynamic Stress in The Reactor Core Barrel Due to the Pressure Pulsations

This article presents vibrations analysis of the reactor core barrel caused by pressure pulsations induced by the main coolant pump. For this purpose, the calculations of the pressure distribution in the annulus between the core barrel and the reactor pressure vessel, bounded above by a separating ring were performed. Using transfer matrix method is obtained the solution of two-dimensional problem of pressure pulsations in the annulus between reactor core barrel and reactor vessel. The calculation results are compared with the pulsation pressure measurements made at commissioning unit 2 of the South Ukraine Nuclear Power Station. The distribution of pressure over the height of core barrel was obtained, which makes possible to estimate its strength for variant deformation of the core barrel as a beam, and in the case of deformation of the core barrel as a shell. The calculation results are used to assess the reliability of core barrel pre-load, which clamps the core barrel flange in place at the top, at full power operating. (author)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Characteristics of miniature electronic brachytherapy x-ray sources based on TG-43U1 formalism using Monte Carlo simulation techniques

Purpose: The goal of this study is to determine a method for Monte Carlo (MC) characterization of the miniature electronic brachytherapy x-ray sources (MEBXS) and to set dosimetric parameters according to TG-43U1 formalism. TG-43U1 parameters were used to get optimal designs of MEBXS. Parameters that affect the dose distribution such as anode shapes, target thickness, target angles, and electron beam source characteristics were evaluated. Optimized MEBXS designs were obtained and used to determine radial dose functions and 2D anisotropy functions in the electron energy range of 25-80 keV. Methods: Tungsten anode material was considered in two different geometries, hemispherical and conical-hemisphere. These configurations were analyzed by the 4C MC code with several different optimization techniques. The first optimization compared target thickness layers versus electron energy. These optimized thicknesses were compared with published results by Ihsan et al.[Nucl. Instrum. Methods Phys. Res. B 264, 371-377 (2007)]. The second optimization evaluated electron source characteristics by changing the cathode shapes and electron energies. Electron sources studied included; (1) point sources, (2) uniform cylinders, and (3) nonuniform cylindrical shell geometries. The third optimization was used to assess the apex angle of the conical-hemisphere target. The goal of these optimizations was to produce 2D-dose anisotropy functions closer to unity. An overall optimized MEBXS was developed from this analysis. The results obtained from this model were compared to known characteristics of HDR {sup 125}I, LDR {sup 103}Pd, and Xoft Axxent electronic brachytherapy source (XAEBS) [Med. Phys. 33, 4020-4032 (2006)]. Results: The optimized anode thicknesses as a function of electron energy is fitted by the linear equation Y ({mu}m) = 0.0459X (keV)-0.7342. The optimized electron source geometry is obtained for a disk-shaped parallel beam (uniform cylinder) with 0.9 mm radius. The TG-43 distribution is less sensitive to the shape of the conical-hemisphere anode than the hemispherical anode. However, the optimized apex angle of conical-hemisphere anode was determined to be 60 deg. For the hemispherical targets, calculated radial dose function values at a distance of 5 cm were 0.137, 0.191, 0.247, and 0.331 for 40, 50, 60, and 80 keV electrons, respectively. These values for the conical-hemisphere targets are 0.165, 0.239, 0.305, and 0.412, respectively. Calculated 2D anisotropy functions values for the hemispherical target shape were F(1 cm, 0 deg.) = 1.438 and F(1 cm, 0 deg.) = 1.465 for 30 and 80 keV electrons, respectively. The corresponding values for conical-hemisphere targets are 1.091 and 1.241, respectively. Conclusions: A method for the characterizations of MEBXS using TG-43U1 dosimetric data using the MC MCNP4C has been presented. The effects of target geometry, thicknesses, and electron source geometry have been investigated. The final choices of MEBXS design are conical-hemisphere target shapes having an apex angle of 60 deg. Tungsten material having an optimized thickness versus electron energy and a 0.9 mm radius of uniform cylinder as a cathode produces optimal electron source characteristics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The shape of SN 1993J re-analysed

SN 1993J is one of the best-studied Type IIb supernovae. Spectropolarimetric data analyses were published over two decades ago at a time when the field of supernova spectropolarimetry was in its infancy. Here, we present a new analysis of the spectropolarimetric data of SN 1993J and an improved estimate of its interstellar polarization (ISP) as well as a critical review of ISP removal techniques employed in the field. The polarization of SN 1993J is found to show significant alignment on the q - u plane, suggesting the presence of a dominant axis and therefore of continuum polarization. We also see strong line polarization features, including H β, He i λ5876, H α, He i λ6678, He i λ7065, and high velocity (HV) components of He i λ5876 and H α. SN 1993J is therefore the second example of a stripped-envelope supernova, alongside iPTF13bvn, with prominent HV helium polarization features, and the first to show a likely HV H α contribution. Overall, we determine that the observed features can be interpreted as the superposition of anisotropically distributed line forming regions over ellipsoidal ejecta. We cannot exclude the possibility of an off-axis energy source within the ejecta. These data demonstrate the rich structures that are inaccessible if solely considering the flux spectra but can be probed by spectropolarimetric observations. In future studies, the new ISP corrected data can be used in conjunction with 3D radiative transfer models to better map the geometry of the ejecta of SN 1993J.

79 ASTRONOMY AND ASTROPHYSICS↗

NMSBA High Frequency Modal Analysis of a Solid Metal Cylinder

This memo documents the results and methodology of the high-frequency modal test performed on a solid metal cylinder, provided by Vibrant Corporation, in September 2014 at Sandia National Laboratories. The purpose of this test was to measure mode shapes of the unit (torsion, axial, and bending) as high in frequency as achievable with a Polytec PSV-400 scanning laser Doppler vibrometer.

42 ENGINEERING↗

Artificial Transmembrane Channel Constructed from Shape-Persistent Covalent Organic Molecular Cages Capable of Ion and Small Molecule Transport

Shape-persistent arylene ethynylene molecular cages have been investigated as transmembrane channels for ions and small molecules. The molecular cages were obtained starting from tetrayne monomers through alkyne metathesis cyclooligomerization. We found these porphyrin-based rigid molecular cages can insert into the lipid bilayer and efficiently transport ions and small molecules (e.g., calcein). Our study reveals longer hydrophobic alkyl chains on the cage molecule promote the channeling efficiency, while shorter and/or more polar side chains impair such activity. Kinetic analysis shows linear correlation between the rate of proton transport and the concentration of the cage, suggesting the active species is likely a monomeric cage. We found that C70-encapsulated cages are nearly inactive for transmembrane ion transportation, indicating that ions are likely transported through the internal cavity of the cage. Discrete shape-persistent organic cages represent highly stable synthetic ion channels or pores, which could have interesting applications in biomimetic signaling and drug delivery.

alkyne metathesis↗

Rotation of Low-mass Stars in Upper Scorpius and ρ Ophiuchus with K2

We present an analysis of K2 light curves (LCs) for candidate members of the young Upper Sco (USco) association (∼8 Myr) and the neighboring ρ Oph embedded cluster (∼1 Myr). We establish ∼1300 stars as probable members, ∼80% of which are periodic. The phased LCs have a variety of shapes which can be attributed to physical causes ranging from stellar pulsation and stellar rotation to disk-related phenomena. We identify and discuss a number of observed behaviors. The periods are ∼0.2–30 days with a peak near 2 days and the rapid period end nearing breakup velocity. M stars in the young USco region rotate systematically faster than GK stars, a pattern also present in K2 data for the older Pleiades and Praesepe systems. At higher masses (types FGK), the well-defined period–color relationship for slowly rotating stars seen in the Pleiades and Praesepe systems is not yet present in USco. Circumstellar disks are present predominantly among the more slowly rotating M stars in USco, with few disks in the subday rotators. However, M dwarfs with disks rotate faster on average than FGK systems with disks. For four of these disked M dwarfs, we provide direct evidence for disk locking based on the K2 LC morphologies. Our preliminary analysis shows a relatively mass-independent spin-up by a factor of ∼3.5 between USco and the Pleiades, then mass-dependent spin-down between Pleiades and Praesepe.

79 ASTRONOMY AND ASTROPHYSICS↗

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