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At least 937 records · Page 52

Relativistic effects in ab initio electron-nucleus scattering

The electromagnetic responses obtained from Green's function Monte Carlo (GFMC) calculations are based on realistic treatments of nuclear interactions and currents. The main limitations of this method comes from its nonrelativistic nature and its computational cost, the latter hampering the direct evaluation of the inclusive cross sections as measured by experiments. We extend the applicability of GFMC in the quasielastic region to intermediate momentum transfers by performing the calculations in a reference frame that minimizes nucleon momenta. Additional relativistic effects in the kinematics are accounted for employing the two-fragment model. In addition, we developed a novel algorithm, based on the concept of first-kind scaling, to compute the inclusive electromagnetic cross section of 4 He through an accurate and reliable interpolation of the response functions. A very good agreement is obtained between theoretical and experimental cross sections for a variety of kinematical setups. Finally, this offers a promising prospect for the data analysis of neutrino-oscillation experiments that requires an accurate description of nuclear dynamics in which relativistic effects are fully accounted for.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Galileo dust detector

The Galileo Dust Detector is intended to provide direct observations of dust grains with masses between 10(sup -19) kg and 10(sup -9) kg in interplanetary space and in the Jovian system, to investigate their physical and dynamical properties as functions of the distances to the Sun, to Jupiter and to its satellites, to study its interaction with the Galilean satellites and the Jovian magnetosphere. Surface phenomena of the satellites (like albedo variations), which might be effects of meteoroid impacts will be compared with the dust environment. Electric charges of particulate matter in the magnetosphere and its consequences will be studied; e.g. the effects of the magnetic field on the trajectories of dust particles and fragmentation of particles due to electrostatic disruption. The investigation is performed with an instrument that measures the mass, speed, flight direction and electric charge of individual dust particles. It is a multi-coincidence detector with a mass sensitivity 10(sup 6) times higher than that of previous in-situ experiments which measured dust in the outer solar system. The instrument weighs 4.2 kg, consumes 2.4 W, and has a normal data transmission rate of 24 bits/s in nominal spacecraft tracking mode. On December 29, 1989 the instrument was switched-on. After the instrument had been configured to flight conditions cruise science data collection started immediately. In the period to May 18, 1990 at least 168 dust impacts have been recorded. For 81 of these dust grains, masses and impact speeds have been determined. First flux values are also given.

Gruen, E.↗

Conductive Liquid Metal Vitrimer Composites for Reconfigurable and Recyclable Flexible Electronics

Liquid metal (LM) elastomer composites exhibit excellent functionality for stretchable electronics and wearables, but limited recycling and reuse pathways constrain their sustainable use. Here, to address these challenges amid growing concerns over electronic waste, a conductive LM–vitrimer composite is presented that enables recyclable and reconfigurable electronics. This soft and stretchable composite features uniformly distributed LM inclusions that enhance thermal conductivity by 6.53× and enable the formation of conductive traces with electrical self-healing, while the vitrimer provides structural restoration. The dynamic covalent bonds of the vitrimer matrix are leveraged for both reprocessing the composite and chemically recovering 94% of the LM. This liquid-state filler slightly reduces the vitrimer's stiffness to 2.63 MPa (≈20% lower), while maintaining its high stretchability (>135% strain) and thermal stability. It is further examined how ultrasonicated LM inclusions interact with the vitrimer matrix and demonstrate the composite's self-healing and recyclability through two distinct approaches: 1) thermomechanical reprocessing, which restores fragmented composites under heat and compression for circuit reconfiguration; and 2) chemical recycling, which recovers the embedded LM for reuse in fabricating new composites and redesigned circuitry. With the integration of recyclability and diverse functional capabilities, LM–vitrimer composites emerge as a promising material platform for sustainable, flexible electronics.

Han, Youngshang [Univ. of Washington, Seattle, WA ↗

Revisiting Theoretical Tools and Approaches for the Valorization of Recalcitrant Lignocellulosic Biomass to Value-Added Chemicals

Biorefinery processes for converting lignocellulosic biomass to fuels and chemicals proceed via an integrated series of steps. Biomass is first pretreated and deconstructed using chemical catalysts and/or enzymes to liberate sugar monomers and lignin fragments. Deconstruction is followed by a conversion step in which engineered host organisms assimilate the released sugar monomers and lignin fragments, and produce value-added fuels and chemicals. Over the past couple of decades, a significant amount of work has been done to develop innovative biomass deconstruction and conversion processes that efficiently solubilize biomass, separate lignin from the biomass, maximize yields of bioavailable sugars and lignin fragments and convert the majority of these carbon sources into fuels, commodity chemicals, and materials. Herein, we advocate that advanced in silico approaches provide a theoretical framework for developing efficient processes for lignocellulosic biomass valorization and maximizing yields of sugars and lignin fragments during deconstruction and fuel and chemical titers during conversion. This manuscript surveys the latest developments in lignocellulosic biomass valorization with special attention given to highlighting computational approaches used in process optimization for lignocellulose pretreatment; enzyme engineering for enhanced saccharification and delignification; and prediction of the genome modification necessary for desired pathway fine-tuning to upgrade products from biomass deconstruction into value-added products. Physics-based modeling approaches such as density functional theory calculations and molecular dynamics simulations have been most impactful in studies aimed at exploring the molecular level details of solvent-biomass interactions, reaction mechanisms occurring in biomass-solvent systems, and the catalytic mechanisms and engineering of enzymes involved in biomass degradation. More recently, with ever increasing amounts of data from, for example, advanced mutli-omics experiments, machine learning approaches have begun to make important contributions in synthetic biology and optimization of metabolic pathways for production of biofuels and chemicals.

09 BIOMASS FUELS↗

Gravitational instability in two-phase disks and the origin of the moon

Two-phase disks may be gravitationally unstable at temperatures or surface densities at which a disk composed of either single phase would be highly stable. It is argued that two-phase disks can achieve a marginally unstable state (in addition to a highly unstable state that leads to fragmentation), limited by the ability of the photosphere to radiate the energy dissipated in the disk. A self-consistent prescription for the viscosity induced by the slow instabilities is provided. Two-phase disks are more centrally condensed than single-phase disks, and their secular cooling time may be comparable to their spreading time. A circumterrestrial disk of sufficient mass to form the moon provides a detailed example of all the preceding points. Its stability, structure, and dynamical evolution are investigated, and it is concluded that its spreading time is short (about 100 yr); the moon is formed molten, or partially molten; the moon's initial orbit lies in the earth's equatorial plane; and only a small fraction of the disk mass is lost in a wind, although this may represent a substantial fraction of volatiles. Most of these conclusions are independent of how the disk was formed, e.g., from a giant impact.

Thompson, Christopher↗

3D Structure from Jlab12 to EIC

Understanding the dynamics of partons in general, and non perturbative sea, in particular, will be crucial for the understanding of strong interactions. Correlations of the spin of the target or/and the momentum and the spin of quarks, combined with final state interactions define the azimuthal distributions of produced particles. Production of correlated hadron pairs, in addition, will play an increasingly important role in the interpretation of pion electroproduction data. Studies of the nucleon structure beyond the traditional leading twist and current fragmentation, provide qualitatively new tools to study the nucleon structure and extension of large x region well covered by JLab, to large Q2 at EIC will be very important in interpretation of the data from JLab. The large acceptance of the EIC combined with clear separation of target and current fragmentation regions will also provide a unique possibility to study the nucleon structure in the target fragmentation region and correlations of target and current fragmentation regions.

Avagyan, Harutyun↗

A High-mass Protobinary System with Spatially Resolved Circumstellar Accretion Disks and Circumbinary Disk

High-mass multiples might form via fragmentation of self-gravitational disks or alternative scenarios such as disk-assisted capture. However, only a few observational constraints exist on the architecture and disk structure of high-mass protobinaries and their accretion properties. Here, we report the discovery of a close (57.9 ± 0.2 mas = 170 au) high-mass protobinary, IRAS17216-3801, where our VLTI/GRAVITY+AMBER near-infrared interferometry allows us to image the circumstellar disks around the individual components with ∼3 mas resolution. We estimate the component masses to ∼20 and ∼18 M {sub ⊙} and find that the radial intensity profiles can be reproduced with an irradiated disk model, where the inner regions are excavated of dust, likely tracing the dust sublimation region in these disks. The circumstellar disks are strongly misaligned with respect to the binary separation vector, which indicates that the tidal forces did not have time to realign the disks, pointing toward a young dynamical age of the system. We constrain the distribution of the Br γ and CO-emitting gas using VLTI/GRAVITY spectro-interferometry and VLT/CRIRES spectro-astrometry and find that the secondary is accreting at a higher rate than the primary. VLT/NACO imaging shows L ′-band emission on (3–4)× larger scales than the binary separation, matching the expected dynamical truncation radius for the circumbinary disk. The IRAS17216-3801 system is ∼3× more massive and ∼5× more compact than other high-mass multiplies imaged at infrared wavelength and the first high-mass protobinary system where circumstellar and circumbinary dust disks could be spatially resolved. This opens exciting new opportunities for studying star–disk interactions and the role of multiplicity in high-mass star formation.

79 ASTRONOMY AND ASTROPHYSICS↗

Ionization effects in three-dimensional solar granulation simulations

These numerical studies show that ionization influences both the transport and dynamical properties of compressible convection near the surface of the Sun. About two-thirds of the enthalpy transported by convective motions in the region of partial hydrogen ionization is carried as latent heat. The role of fast downflow plumes in total convective transport is substantially elevated by this contribution. Instability of the thermal boundary layer is strongly enhanced by temperature sensitive variations in the radiative properties of the fluid, and this provides a mechanism for plume initiation and cell fragmentation in the surface layers. As the plumes descend, temperature fluctuations and associated buoyancy forces are maintained because of the increased specific heat of the partially ionized material. This can result is supersonic vertical flows. At greater depths, ionization effects diminish, and the plumes are decelerated by significant entrainment of surrounding fluid.

Rast, Mark P.↗

Ablation and Heating During Atmospheric Entry and Its Effect on Airburst Risk

Large meteoroids and asteroids entering the atmosphere endure tremendous heating from the shock heated air, and thereby lose a significant fraction of their mass during atmospheric entry a process known as ablation. The predicted evolution of the asteroids mass as it passes through the atmosphere can affect both the predicted energy deposition profile relevant to an airburst event, or the residual mass that strikes the ground in the case of an impact event. This presentation is divided roughly into two parts. In the first part, an overview of traditional models for heat transfer and ablation that are historically used in the meteor physics community is presented, and the validity in the asteroid entry regime discussed. Sensitivity analyses performed using the recently developed Fragment-Cloud Model (FCM) will be presented which show illustrate the range of sizes and entry parameters for which the predicted asteroid threat is most sensitive to the models for ablation and heat transfer. The second part of the presentation shall focus on recent work done under NASAs Asteroid Threat Assessment Project (ATAP) to develop new models for heat transfer and ablation using high-fidelity numerical simulation in concert with state-of-the-art experiments. Coupled computational fluid dynamics (CFD)radiation transport simulations preformed using the state-of-the-art entry modeling tools at NASA show that, for large meteoroids and asteroids, there can significant attenuation of the heat transfer to the surface (95 in some cases) by the products of ablation. In addition to the heat transfer, new models for the material response and ablation of asteroidal material have been developed [cite]. In the current work, we present finding from recent novel experiments performed in the arc jet facility at NASA Ames, which allows us to, in part, simulate the extreme environment experienced by the asteroid during entry. Briefly, the experimental set-up was comprised of a 1.5 conical article of machined H5 chondrite, which was exposed to a high-enthalpy flow resulting in approximately 4 kWcm2 of heating to the surface. A still frame capture from high-speed video taken during this experiment can be seen in Figure 1. In this figure, we can observe some of the major mechanisms for meteoroid ablation, such as melt flow, spallation (mechanical removal of material), and vaporization. Major findings from this, and other experiments will be discussed, as well progress on utilizing the data from the experiments to inform and develop improved models for ablation.

Asteroids↗

The role of the Heisenberg principle in constrained molecular dynamics model

In this study, we implement the Heisenberg principle into the Constrained Molecular Dynamics model with a similar approach to the Pauli principle using the one-body occupation probability $\bar{f}_i$. Results of the modified and the original model with comparisons to data are given. The binding energies and the radii of light nuclei obtained with the modified model are more consistent with the experimental data than the original one. The collision term and the density distribution are tested through a comparison to p+ 12 C elastic scattering data. Some simulations for fragmentation and superheavy nuclei production are also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A Surveillance Infrastructure for Malaria Analytics: Provisioning Data Access and Preservation of Interoperability

Background: According to the World Health Organization, malaria surveillance is weakest in countries and regions with the highest malaria burden. A core obstacle is that the data required to perform malaria surveillance are fragmented in multiple data silos distributed across geographic regions. Furthermore, consistent integrated malaria data sources are few, and a low degree of interoperability exists between them. As a result, it is difficult to identify disease trends and to plan for effective interventions. Objective: We propose the Semantics, Interoperability, and Evolution for Malaria Analytics (SIEMA) platform for use in malaria surveillance based on semantic data federation. Using this approach, it is possible to access distributed data, extend and preserve interoperability between multiple dynamic distributed malaria sources, and facilitate detection of system changes that can interrupt mission-critical global surveillance activities. Methods: We used Semantic Automated Discovery and Integration (SADI) Semantic Web Services to enable data access and improve interoperability, and the graphical user interface-enabled semantic query engine HYDRA to implement the target queries typical of malaria programs. We implemented a custom algorithm to detect changes to community-developed terminologies, data sources, and services that are core to SIEMA. This algorithm reports to a dashboard. Valet SADI is used to mitigate the impact of changes by rebuilding affected services. Results: We developed a prototype surveillance and change management platform from a combination of third-party tools, community-developed terminologies, and custom algorithms. We illustrated a methodology and core infrastructure to facilitate interoperable access to distributed data sources using SADI Semantic Web services. This degree of access makes it possible to implement complex queries needed by our user community with minimal technical skill. We implemented a dashboard that reports on terminology changes that can render the services inactive, jeopardizing system interoperability. Using this information, end users can control and reactively rebuild services to preserve interoperability and minimize service downtime. Conclusions: We introduce a framework suitable for use in malaria surveillance that supports the creation of flexible surveillance queries across distributed data resources. The platform provides interoperable access to target data sources, is domain agnostic, and with updates to core terminological resources is readily transferable to other surveillance activities. A dashboard enables users to review changes to the infrastructure and invoke system updates. The platform significantly extends the range of functionalities offered by malaria information systems, beyond the state-of-the-art.

60 APPLIED LIFE SCIENCES↗

Emergent symmetries in atomic nuclei: Probing nuclear dynamics and physics beyond the standard model

Dominant shapes naturally emerge in atomic nuclei from first principles, thereby establishing the shape-preserving symplectic Sp(3, \mathbb{R} ℝ ) symmetry as remarkably ubiquitous and almost perfect symmetry in nuclei. We discuss the critical role of this emergent symmetry in enabling machine-learning descriptions of heavy nuclei, ab initio modeling of \alpha α clustering and collectivity, as well as tests of beyond-the-standard-model physics. In addition, the Sp(3, \mathbb{R} ℝ ) and SU(3) symmetries provide relevant degrees of freedom that underpin the ab initio symmetry-adapted no-core shell model with the remarkable capability of reaching nuclei and reaction fragments beyond the lightest and close-to-spherical species.

Launey, Kristina D.↗

Structural Basis for the Bidirectional Activity of Bacillus nanoRNase NrnA

NanoRNAs are RNA fragments 2 to 5 nucleotides in length that are generated as byproducts of RNA degradation and abortive transcription initiation. Cells have specialized enzymes to degrade nanoRNAs, such as the DHH phosphoesterase family member NanoRNase A (NrnA). This enzyme was originally identifed as a 3'→5' exonuclease, but we show here that NrnA is bidirectional, degrading 2–5 nucleotide long RNA oligomers from the 3' end, and longer RNA substrates from the 5' end. The crystal structure of Bacillus subtilis NrnA reveals a dynamic bi-lobal architecture, with the catalytic N-terminal DHH domain linked to the substrate binding C-terminal DHHA1 domain via an extended linker. Whereas this arrangement is similar to the structure of RecJ, a 5'→3' DHH family DNase and other DHH family nanoRNases, Bacillus NrnA has gained an extended substrate-binding patch that we posit is responsible for its 3'→5' activity.

59 BASIC BIOLOGICAL SCIENCES↗

Protoplast fusion in Bacillus species produces frequent, unbiased, genome-wide homologous recombination

Abstract In eukaryotes, fine-scale maps of meiotic recombination events have greatly advanced our understanding of the factors that affect genomic variation patterns and evolution of traits. However, in bacteria that lack natural systems for sexual reproduction, unbiased characterization of recombination landscapes has remained challenging due to variable rates of genetic exchange and influence of natural selection. Here, to overcome these limitations and to gain a genome-wide view on recombination, we crossed Bacillus strains with different genetic distances using protoplast fusion. The offspring displayed complex inheritance patterns with one of the parents consistently contributing the major part of the chromosome backbone and multiple unselected fragments originating from the second parent. Our results demonstrate that this bias was in part due to the action of restriction–modification systems, whereas genome features like GC content and local nucleotide identity did not affect distribution of recombination events around the chromosome. Furthermore, we found that recombination occurred uniformly across the genome without concentration into hotspots. Notably, our results show that species-level genetic distance did not affect genome-wide recombination. This study provides a new insight into the dynamics of recombination in bacteria and a platform for studying recombination patterns in diverse bacterial species.

59 BASIC BIOLOGICAL SCIENCES↗

An instrument to measure the spectrum of cosmic ray iron and other nuclei to above 100 GeV/nucleon

A balloon-borne instrument system for the study of cosmic ray composition in the energy region beyond 100 GeV/nucleon is described. The large area detector incorporates an ionization spectrometer or calorimeter to determine the energy of the incident particles which is calibrated in flight by a gas Cerenkov counter filled with freon 12 at 20 psi. Calibration of calorimeter response indicates that the effects of ionization energy loss and nucleon fragmentation are correctly accounted for in a Monte Carlo simulation. A charge measuring module consisting of five scintillators and a lucite Cerenkov counter is used to determine the charge and position of the incoming particles. A spatial resolution of 5 to 10 cm has been obtained by using the ratios of pulse heights in different photomultiplier tubes aimed at the same scintillators within the module. The detector represents the heaviest cosmic ray experiment that can be flown over 30 km using the dynamic launching technique commonly employed.

Arens, J. F.↗

Extraction and isotopic analysis of medium molecular weight hydrocarbons from Murchison using supercritical carbon dioxide

The large variety of organic compounds present in carbonaceous chondrites poses particular problems in their analysis not the least of which is terrestrial contamination. Conventional analytical approaches employ simple chromatographic techniques to fractionate the extractable compounds into broad classes of similar chemical structure. However, the use of organic solvents and their subsequent removal by evaporation results in the depletion or loss of semi-volatile compounds as well as requiring considerable preparative work to assure solvent purity. Supercritical fluids have been shown to provide a powerful alternative to conventional liquid organic solvents used for analytical extractions. A sample of Murchison from the Field Museum was analyzed. Two interior fragments were used; the first (2.85 g) was crushed in an agate pestel and mortar to a grain size of ca. 50-100 micron, the second (1.80 g) was broken into chips 3-8 mm in size. Each sample was loaded into a stainless steel bomb and placed in the extraction chamber of an Isco supercritical fluid extractor maintained at 35 C. High purity (99.9995 percent) carbon dioxide was used and was pressurized using an Isco syringe pump. The samples were extracted dynamically by flowing CO2 under pressure through the bomb and venting via a 50 micron fused filica capillary into 5 mls of hexane used as a collection solvent. The hexane was maintained at a temperature of 0.5 C. A series of extractions were done on each sample using CO2 of increasing density. The principal components extracted in each fraction are summarized.

Gilmour, Iain↗

Complex Protostellar Chemistry

Two decades ago, our understanding chemistry in protostars was simple -- matter either fell into the central star or was trapped in planetary-scale objects. Some minor chemical changes might occur as the dust and gas fell inward, but such effects were overwhelmed by the much larger-scale processes that occurred even in bodies as small as asteroids. The chemistry that did occur in the nebula was relatively easy to model because the fall from the cold molecular cloud into the growing star was a one-way trip down a well-known temperature pressure gradient; the only free variable was time. However, just over 10 years ago it was suggested that some material could be processed in the inner nebula, flow outward, and become incorporated into comets. This outward flow was confirmed when the Stardust mission returned crystalline mineral fragments from Comet Wild 2 that must have been processed close to the Sun before they were incorporated into the comet. In this week's Science Express, Ciesla and Sandford demonstrate that even the outermost regions of the solar nebula can be a chemically active environment. Their finding could have consequences for the rest of the nebula. Our understanding of the chemistry in protostellar systems has made enormous progress over the last few decades, fueled by an increased awareness of the complex dynamics of these evolving energetic nebulae. We can no longer consider just the simple local environment to explain the composition of a planet, asteroid, or comet as was done in the past, but must now consider chemical processes that might take place within the nebula as a whole as well as the probability of transport and mixing the products of such reactions throughout the system. just as we now find it impossible to explain the complex chemistry of the terrestrial atmosphere without reference to detailed transport models that interconnect highly dissimilar chemical environments, so chemical models of protostars and of the solar nebula must eventually treat these environments as tightly coupled, interactive systems. The demonstration that the chemistry on the surfaces of outward-flowing, dynamically mixing icy grain surfaces both mimics the chemistry in cold cloud cores and strikes at the central assumption of the photochemical self-shielding model for oxygen isotopes in solar system solids only adds emphasis to this conclusion.

Nuth, Joseph A., III↗

A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a “first-principles” DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗