A work stealing based approach for enabling scalable optimal sequence homology detection
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Daily, Jeff↗
SEARCH · Engineering Papers
Results for “dynamical core”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Proton-rich Production of Lanthanides: The vi Process
The astrophysical origin of the lanthanides is an open question in nuclear astrophysics. Besides the widely studied s, i, and r processes in moderately to strongly neutron-rich environments, an intriguing alternative site for lanthanide production could in fact be robustly proton-rich matter outflows from core-collapse supernovae under specific conditions—in particular, high-entropy winds with enhanced neutrino luminosity and fast dynamical timescales. In this environment, excess protons present after charged-particle reactions have ceased can continue to be converted to neutrons by (anti)neutrino interactions, producing a neutron-capture reaction flow up to A ∼ 200. This scenario, christened the νi process in a recent paper, has previously been discussed as a possibility. Here, we examine the prospects for the νi process through the lenses of stellar abundance patterns, bolometric light curves, and galactic chemical evolution models, with a particular focus on hypernovae as candidate sites. We identify specific lanthanide signatures for which the νi process can provide a credible supplement to the r/i processes.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Initial-state dependence of the quench dynamics in integrable quantum systems
We identify and study classes of initial states in integrable quantum systems that, after the relaxation dynamics following a sudden quench, lead to near-thermal expectation values of few-body observables. In the systems considered here, those states are found to be insulating ground states of lattice hard-core boson Hamiltonians. We show that, as a suitable parameter in the initial Hamiltonian is changed, those states become closer to Fock states (products of single site states) as the outcome of the relaxation dynamics becomes closer to the thermal prediction. At the same time, the energy density approaches a Gaussian. Furthermore, the entropy associated with the generalized canonical and generalized grand-canonical ensembles, introduced to describe observables in integrable systems after relaxation, approaches that of the conventional canonical and grand-canonical ensembles. We argue that those classes of initial states are special because a control parameter allows one to tune the distribution of conserved quantities to approach the one in thermal equilibrium. This helps in understanding the approach of all the quantities studied to their thermal expectation values. However, a finite-size scaling analysis shows that this behavior should not be confused with thermalization as understood for nonintegrable systems.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Cholesterol enhances surface water diffusion of phospholipid bilayers
Elucidating the physical effect of cholesterol (Chol) on biological membranes is necessary towards rationalizing their structural and functional role in cell membranes. One of the debated questions is the role of hydration water in Chol-embedding lipid membranes, for which only little direct experimental data are available. Here, we study the hydration dynamics in a series of Chol-rich and depleted bilayer systems using an approach termed {sup 1}H Overhauser dynamic nuclear polarization (ODNP) NMR relaxometry that enables the sensitive and selective determination of water diffusion within 5–10 Å of a nitroxide-based spin label, positioned off the surface of the polar headgroups or within the nonpolar core of lipid membranes. The Chol-rich membrane systems were prepared from mixtures of Chol, dipalmitoyl phosphatidylcholine and/or dioctadecyl phosphatidylcholine lipid that are known to form liquid-ordered, raft-like, domains. Our data reveal that the translational diffusion of local water on the surface and within the hydrocarbon volume of the bilayer is significantly altered, but in opposite directions: accelerated on the membrane surface and dramatically slowed in the bilayer interior with increasing Chol content. Electron paramagnetic resonance (EPR) lineshape analysis shows looser packing of lipid headgroups and concurrently tighter packing in the bilayer core with increasing Chol content, with the effects peaking at lipid compositions reported to form lipid rafts. The complementary capability of ODNP and EPR to site-specifically probe the hydration dynamics and lipid ordering in lipid membrane systems extends the current understanding of how Chol may regulate biological processes. One possible role of Chol is the facilitation of interactions between biological constituents and the lipid membrane through the weakening or disruption of strong hydrogen-bond networks of the surface hydration layers that otherwise exert stronger repulsive forces, as reflected in faster surface water diffusivity. Another is the concurrent tightening of lipid packing that reduces passive, possibly unwanted, diffusion of ions and water across the bilayer.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Observational evidence for a dark side to NGC 5128’s globular cluster system
We present a study of the dynamical properties of 125 compact stellar systems (CSSs) in the nearby giant elliptical galaxy NGC 5128, using high-resolution spectra (R ≈ 26, 000) obtained with Very Large Telescope/FLAMES. Our results provide evidence for a new type of star cluster, based on the CSS dynamical mass scaling relations. All radial velocity (v{sub r}) and line-of-sight velocity dispersion (σ{sub los}) measurements are performed with the penalized pixel fitting (ppxf ) technique, which provided σ{sub ppxf} estimates for 115 targets. The σ{sub ppxf} estimates are corrected to the 2D projected half-light radii, σ{sub 1/2}, as well as the cluster cores, σ{sub 0}, accounting for observational/aperture effects and are combined with structural parameters, from high spatial resolution imaging, in order to derive total dynamical masses (M{sub dyn}) for 112 members of NGC 5128’s star cluster system. In total, 89 CSSs have dynamical masses measured for the first time along with the corresponding dynamical mass-to-light ratios (Υ{sub V}{sup dyn}). We find two distinct sequences in the Υ{sub V}{sup dyn}–M{sub dyn} plane, which are well approximated by power laws of the forms Υ{sub V}{sup dyn}∝M{sub dyn}{sup 0.33±0.04} and Υ{sub V}{sup dyn}∝M{sub dyn}{sup 0.79±0.04}. The shallower sequence corresponds to the very bright tail of the globular cluster luminosity function (GCLF), while the steeper relation appears to be populated by a distinct group of objects that require significant dark gravitating components such as central massive black holes and/or exotically concentrated dark matter distributions. This result would suggest that the formation and evolution of these CSSs are markedly different from the “classical” globular clusters in NGC 5128 and the Local Group, despite the fact that these clusters have luminosities similar to the GCLF turnover magnitude. We include a thorough discussion of myriad factors potentially influencing our measurements.
79 ASTRONOMY AND ASTROPHYSICS↗
Stress effects on the initial lithiation of crystalline silicon nanowires: Reactive molecular dynamics simulations using ReaxFF
Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density. Recent in situ transmission electron microscopy (TEM) revealed that the electrochemical lithiation of crystalline Si nanowires (c-SiNWs) proceeds by the migration of the interface between the lithiated Si (LixSi) shell and the pristine unlithiated core, accompanied by solid-state amorphization. The underlying atomic mechanisms of Li insertion into c-Si remain poorly understood. In this research, we perform molecular dynamics (MD) simulations using the reactive force field (ReaxFF) to characterize the lithiation process of c-SiNWs. Our calculations show that ReaxFF can accurately reproduce the energy barriers of Li migration from DFT calculations in both crystalline (c-Si) and amorphous Si (a-Si). The ReaxFF-based MD simulations reveal that Li insertion into interlayer spacing between two adjacent (111) planes results in the peeling-off of the (111) facets and subsequent amorphization, in agreement with experimental observations. We find that breaking of the Si–Si bonds between (111)-bilayers requires a rather high local Li concentration, which explains the atomically sharp amorphous–crystalline interface (ACI). Our stress analysis shows that lithiation induces compressive stress at the ACI layer, causing retardation or even the stagnation of the reaction front, also in good agreement with TEM observations. Lithiation at high temperatures (e.g. 1200 K) shows that Li insertion into c-SiNW results in an amorphous to crystalline phase transformation at Li : Si composition of ~4.2:1. In conclusion, our modeling results provide a comprehensive picture of the effects of reaction and diffusion-induced stress on the interfacial dynamics and mechanical degradation of SiNW anodes under chemo-mechanical lithiation.
25 ENERGY STORAGE↗
Alignment frustration in block copolymer films with block copolymer grafted TiO 2 nanoparticles under soft-shear cold zone annealing
Block copolymers (BCPs) have received significant attention as promising candidates for sequestering nanoparticles and fabrication of aligned nanostructures with optimal optical or electrical properties. We investigate the influence of static and dynamic thermal field on the alignment of polystyrene-block-poly(methyl methacrylate) (PS-b-PMMA) BCP morphology with the loading of novel poly(methyl methacrylate-block-Polystyrene) (PMMA-b-PS)-grafted-TiO 2 nanoparticles (BCP-g-TiO 2 ). Observation of characteristics IR peaks for PMMA and PS in BCP-g-TiO 2 nanoparticles and Transmission Electron Microscopy (TEM) results of the outer coating of core nanoparticle, validate the grafting to approach in synthesizing BCP-g-TiO 2 . In this work, we report that under the sharp dynamic thermal field, at low loading of BCP-g-TiO 2 , there is good dispersion of nanoparticles in unidirectionally aligned BCP matrix in film interior probed by GISAXS, while, at high nanoparticle loading (~10 wt%), there is local frustration in the unidirectional alignment of the BCP matrix due to aggregation of BCP-g-TiO 2 nanoparticles. However, Grazing incidence small angle X-ray scattering (GISAXS) shows clearly that the BCP films remain largely locally ordered at the domain scale, despite these large perturbations to long-range ordering even at high loading level, while bringing in new TiO 2 functionality to the BCP films, such as UVO absorptivity or biofouling prevention, important to potential new applications of such membranes.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Identification of structural transitions in bacterial fatty acid binding proteins that permit ligand entry and exit at membranes
Fatty acid (FA) transfer proteins extract FA from membranes and sequester them to facilitate their movement through the cytosol. Detailed structural information is available for these soluble protein–FA complexes, but the structure of the protein conformation responsible for FA exchange at the membrane is unknown. Staphylococcus aureus FakB1 is a prototypical bacterial FA transfer protein that binds palmitate within a narrow, buried tunnel. Here, we define the conformational change from a “closed” FakB1 state to an “open” state that associates with the membrane and provides a path for entry and egress of the FA. Using NMR spectroscopy, we identified a conformationally flexible dynamic region in FakB1, and X-ray crystallography of FakB1 mutants captured the conformation of the open state. In addition, molecular dynamics simulations show that the new amphipathic α-helix formed in the open state inserts below the phosphate plane of the bilayer to create a diffusion channel for the hydrophobic FA tail to access the hydrocarbon core and place the carboxyl group at the phosphate layer. The membrane binding and catalytic properties of site-directed mutants were consistent with the proposed membrane docked structure predicted by our molecular dynamics simulations. Finally, the structure of the bilayer-associated conformation of FakB1 has local similarities with mammalian FA binding proteins and provides a conceptual framework for how these proteins interact with the membrane to create a diffusion channel from the FA location in the bilayer to the protein interior.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Extended X-ray absorption fine structure of dynamically-compressed copper up to 1 terapascal
Abstract Large laser facilities have recently enabled material characterization at the pressures of Earth and Super-Earth cores. However, the temperature of the compressed materials has been largely unknown, or solely relied on models and simulations, due to lack of diagnostics under these challenging conditions. Here, we report on temperature, density, pressure, and local structure of copper determined from extended x-ray absorption fine structure and velocimetry up to 1 Terapascal. These results nearly double the highest pressure at which extended x-ray absorption fine structure has been reported in any material. In this work, the copper temperature is unexpectedly found to be much higher than predicted when adjacent to diamond layer(s), demonstrating the important influence of the sample environment on the thermal state of materials; this effect may introduce additional temperature uncertainties in some previous experiments using diamond and provides new guidance for future experimental design.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Data Science and Computation for Rapid and Dynamic Compression Experiment Workflows at Experimental Facilities (Workshop Overview) [Slides]
Motivation for this workshop stems from these items: Compression experiments are important to LANL's core mission. The scientific community is sometimes frustrated at the pace of discovery. Data analytics for other experimental regimes are advancing. Now is the time as facilities are upgraded and coming online. Advances in data analytics and computational resources could push compression experiment discoveries to a new level.
97 MATHEMATICS AND COMPUTING↗
GR-Athena++: General-relativistic Magnetohydrodynamics Simulations of Neutron Star Spacetimes
We present the extension of GR-Athena++ to general-relativistic magnetohydrodynamics (GRMHD) for applications to neutron star spacetimes. The new solver couples the constrained transport implementation of Athena++ to the Z4c formulation of the Einstein equations to simulate dynamical spacetimes with GRMHD using oct-tree adaptive mesh refinement. We consider benchmark problems for isolated and binary neutron star spacetimes demonstrating stable and convergent results at relatively low resolutions and without grid symmetries imposed. The code correctly captures magnetic field instabilities in nonrotating stars with total relative violation of the divergence-free constraint of 10 –16 . It handles evolutions with a microphysical equation of state and black hole formation in the gravitational collapse of a rapidly rotating star. For binaries, we demonstrate correctness of the evolution under the gravitational radiation reaction and show convergence of gravitational waveforms. We showcase the use of adaptive mesh refinement to resolve the Kelvin–Helmholtz instability at the collisional interface in a merger of magnetised binary neutron stars. GR-Athena++ shows strong scaling efficiencies above 80% in excess of 10 5 CPU cores and excellent weak scaling is shown up to ~5 × 10 5 CPU cores in a realistic production setup. GR-Athena++ allows for the robust simulation of GRMHD flows in strong and dynamical gravity with exa-scale computers.
79 ASTRONOMY AND ASTROPHYSICS↗
On the dynamic stability of multilayer sandwich plates
Study of the dynamic stability of plates which are constructed of several alternating soft and hard layers and are subjected to time-dependent periodic in-plane loads. A theory that accounts for all of these effects is presented for multilayer sandwich plates. The plate thickness consists of (k - 1) orthotropic soft core layers sandwiched between k hard isotropic membrane layers, each of which may have a different thickness and elastic properties. It is assumed that the core layers carry only the transverse shear stresses, while the hard membrane layers carry the in-plane normal and shear stresses. The complementary variational principle for dynamics is used to derive the governing differential equations and the necessary boundary conditions for the dynamic stability of the sandwich plate. The equations governing the vibration of the plate and those governing its static stability are deduced from the more general equations for dynamic stability.
Salama, A. M.↗
Intracore Natural Circulation Study in the High Temperature Test Facility
The development of the Modular High-Temperature Gas-Cooled Reactor is a significant milestone in advanced nuclear reactor technology. One of the concerns for the reactor’s safe operation is the effects of a loss-of-flow accident (LOFA) where the coolant circulators are tripped, and forced coolant flow through the core is lost. Depending on the steam generator placement, loop or intracore natural circulation develops to help transfer heat from the core to the reactor cavity, cooling system. This paper investigates the fundamental physical phenomena associated with intracore coolant natural circulation flow in a one-sixth Computational Fluid Dynamics (CFD) model of the Oregon State University High Temperature Test Facility (OSU HTTF) following a loss-of-flow accident transient. This study employs conjugate heat transfer and steady-state flow along with an SST k-ω turbulence model to characterize the phenomenon of core channel-to-channel natural convection. Previous studies have revealed the importance of complex flow distribution in the inlet and outlet plenums with the potential to generate hot coolant jets. For this reason, complete upper and lower plenum volumes are included in the analyzed computational domain. CFD results also include parametric studies performed for a mesh sensitivity analysis, generated using the STAR-CCM+ software. The resulting channel axial velocities and flow directions support the test facility scaling analysis and similarity group distortions calculation.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Rolling hills on the core-mantle boundary
Recent results suggest that an iron-rich oxide may have fractionally crystallized from a primordial magma ocean and settled on the core–mantle boundary (CMB). Based on experimental results, the presence of only a few percent of Fe-rich oxide could slow seismic waves down by several percent. This heavy layer can become highly undulating as predicted from dynamic modeling but can remain as a distinct structure with uniform velocity reductions. Here, we use the large USArray seismic network to search for such structures. Strong constraints on D" are provided by the core-phase SKS where it bifurcates, containing a short segment of P-wave diffractions (P d ) when crossing the CMB, called SKS d . Synthetics from models with moderate velocity drops (less than 10%) involving a layer with variable thickness, perhaps a composite of sharp small structures, with strong variation in thickness can explain both the observed SKS d waveforms and large scatter in differential times between SKKS and SKS. A smooth 3D image is obtained from inverting SKS d waveforms displaying rolling-hills with elongated dome-like structures sitting on the CMB. The most prominent one has an 80-km height, ~8° length, and ~4° width, thus adding still more structural complexity to the lower mantle. We suggest that these results can be explained by a dynamically-stabilized material containing small amounts (~5%) iron-rich (Mg,Fe)O providing a self-consistent physical interpretation.
Sun, Daoyuan↗
Dynamic Behavior of Pt Multimetallic Alloys for Active and Stable Propane Dehydrogenation Catalysts
Improving the use of platinum in propane dehydrogenation catalysts is a crucial aspect to increasing the efficiency and sustainability of propylene production. A known and practiced strategy involves incorporating more abundant metals in supported platinum catalysts, increasing its activity and stability while decreasing the overall loading. Here, using colloidal techniques to control the size and composition of the active phase, we show that Pt/Cu alloy nanoparticles supported on alumina (Pt/Cu/Al 2 O 3 ) displayed elevated rates for propane dehydrogenation at low temperature compared to a monometallic Pt/Al 2 O 3 catalyst. We demonstrate that the enhanced catalytic activity is correlated with a higher surface Cu content and formation of a Pt-rich core and Cu-rich shell that isolates Pt sites and increases their intrinsic activity. However, rates declined on stream because of dynamic metal diffusion processes that led to a more uniform alloy structure. This transformation was only partially inhibited by adding excess hydrogen to the feed stream. Instead, cobalt was introduced to provide trimetallic Pt/Cu/Co catalysts with stabilized surface structure and stable activity and higher rates than the original Pt/Cu system. In conclusion, the structure–activity relationship insights in this work offer improved knowledge of propane dehydrogenation catalyst development featuring reduced Pt loadings and notable thermal stability for propylene production.
Alloys↗
DYNAMICAL FRICTION AROUND SUPERMASSIVE BLACK HOLES
The density of stars in galactic bulges is often observed to be flat or slowly rising inside the influence radius of the supermassive black hole (SMBH). Attributing the dynamical-friction force to stars moving more slowly than the test body, as is commonly done, is likely to be a poor approximation in such a core since there are no stars moving more slowly than the local circular velocity. We have tested this prediction using large-scale N-body experiments. The rate of orbital decay never drops precisely to zero, because stars moving faster than the test body also contribute to the frictional force. When the contribution from the fast-moving stars is included in the expression for the dynamical-friction force, and the changes induced by the massive body on the stellar distribution are taken into account, Chandrasekhar's theory is found to reproduce the rate of orbital decay remarkably well. However, this rate is still substantially smaller than the rate predicted by Chandrasekhar's formula in its most widely used forms, implying longer timescale for inspiral. Motivated by recent observations that suggest a parsec-scale core around the Galactic center (GC) SMBH, we investigate the evolution of a population of stellar-mass black holes (BHs) as they spiral into the center of the Galaxy. After {approx}10 Gyr, we find that the density of BHs can remain substantially less than the density in stars at all radii; we conclude that it would be unjustified to assume that the spatial distribution of BHs at the GC is well described by steady-state models. One consequence is that rates of capture of BHs by the SMBH at the Galactic center (extreme-mass-ratio inspirals) may be much lower than in standard models. When capture occurs, inspiraling BHs often reach the gravitational-radiation-dominated regime while on orbits that are still highly eccentric; even after the semimajor axis has decreased to values small enough for detection by space-based interferometers, eccentricities can be large enough that the efficient analysis of gravitational wave signals would require the use of eccentric templates. We finally study the orbital decay of satellite galaxies into the central region of giant ellipticals and discuss the formation of multi nuclei and multiplet of black holes in such systems.
79 ASTRONOMY AND ASTROPHYSICS↗
TWIN BINARIES: STUDIES OF STABILITY, MASS TRANSFER, AND COALESCENCE
Motivated by suggestions that binaries with almost equal-mass components ('twins') play an important role in the formation of double neutron stars and may be rather abundant among binaries, we study the stability of synchronized close and contact binaries with identical components in circular orbits. In particular, we investigate the dependency of the innermost stable circular orbit on the core mass, and we study the coalescence of the binary that occurs at smaller separations. For twin binaries composed of convective main-sequence stars, subgiants, or giants with low-mass cores (M{sub c} {approx}< 0.15M, where M is the mass of a component), a secular instability is reached during the contact phase, accompanied by a dynamical mass transfer instability at the same or at a slightly smaller orbital separation. Binaries that come inside this instability limit transfer mass gradually from one component to the other and then coalesce quickly as mass is lost through the outer Lagrangian points. For twin giant binaries with moderate to massive cores (M{sub c} {approx}> 0.15M), we find that stable contact configurations exist at all separations down to the Roche limit, when mass shedding through the outer Lagrangian points triggers a coalescence of the envelopes and leaves the cores orbiting in a central tight binary. In addition to the formation of binary neutron stars, we also discuss the implications of our results for the production of planetary nebulae with double degenerate central binaries.
79 ASTRONOMY AND ASTROPHYSICS↗
DETECTION OF A BIPOLAR MOLECULAR OUTFLOW DRIVEN BY A CANDIDATE FIRST HYDROSTATIC CORE
We present new 230 GHz Submillimeter Array observations of the candidate first hydrostatic core Per-Bolo 58. We report the detection of a 1.3 mm continuum source and a bipolar molecular outflow, both centered on the position of the candidate first hydrostatic core. The continuum detection has a total flux density of 26.6 {+-} 4.0 mJy, from which we calculate a total (gas and dust) mass of 0.11 {+-} 0.05 M{sub Sun} and a mean number density of 2.0 {+-} 1.6 Multiplication-Sign 10{sup 7} cm{sup -3}. There is some evidence for the existence of an unresolved component in the continuum detection, but longer-baseline observations are required in order to confirm the presence of this component and determine whether its origin lies in a circumstellar disk or in the dense inner envelope. The bipolar molecular outflow is observed along a nearly due east-west axis. The outflow is slow (characteristic velocity of 2.9 km s{sup -1}), shows a jet-like morphology (opening semi-angles {approx}8 Degree-Sign for both lobes), and extends to the edges of the primary beam. We calculate the kinematic and dynamic properties of the outflow in the standard manner and compare them to several other protostars and candidate first hydrostatic cores with similarly low luminosities. We discuss the evidence both in support of and against the possibility that Per-Bolo 58 is a first hydrostatic core, and we outline future work needed to further evaluate the evolutionary status of this object.
79 ASTRONOMY AND ASTROPHYSICS↗