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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effect of Solvent on the Interaction of Lignin with a Zeolite Nanosheet in the Condensed Phase

Lignin is the essential building block of lignocellulosic biomass, an excellent renewable source of different aromatic monomers for the polymer and biofuel industry. The depolymerization of lignin into value-added chemicals and fuels through the catalytic process poses a significant challenge due to the complex structure of lignin. Understanding lignin’s conformational diversity and dynamics in the liquid phase is crucial to designing an effective depolymerization process. Here, we conducted all-atom molecular dynamics simulations to understand the conformation and dynamics of softwood lignin on the all-silica zeolite nanosheet based on the MFI topology in a binary mixture of water–methanol at three different molar compositions (0%, 50%, and 100% methanol). We observed that the methanol–surface interaction is stronger than the water–surface interaction, and methanol readily diffused into the MFI core. Lignin surface contacts decrease with increasing methanol composition due to higher solubility and dynamics. Lignin dynamics on the surface in neat water is an order of magnitude smaller than methanol. Here, we also found that lignin adopts a slightly extended conformation when it stays on the surface than in the bulk solution phase for the pure water case, whereas for pure methanol and the binary solution structures are statistically similar.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The Progenitor Dependence of Core-collapse Supernovae from Three-dimensional Simulations with Progenitor Models of 12–40 M ⊙

We present a first study of the progenitor star dependence of the three-dimensional (3D) neutrino mechanism of core-collapse supernovae. We employ full 3D general-relativistic multi-group neutrino radiation-hydrodynamics and simulate the postbounce evolutions of progenitors with zero-age main sequence masses of 12, 15, 20, 27, and 40 M ⊙ . All progenitors, with the exception of the 12 M ⊙ star, experience shock runaway by the end of their simulations. In most cases, a strongly asymmetric explosion will result. We demonstrate three qualitatively distinct evolutions that imply a complex dependence of explosion dynamics on progenitor density structure, neutrino heating, and 3D flow. (1) Progenitors with massive cores, shallow density profiles, and high post-core-bounce accretion rates experience very strong neutrino heating and neutrino-driven turbulent convection, leading to early shock runaway. Accretion continues at a high rate, likely leading to black hole formation. (2) Intermediate progenitors experience neutrino-driven, turbulence-aided explosions triggered by the arrival of density discontinuities at the shock. These occur typically at the silicon/silicon–oxygen shell boundary. (3) Progenitors with small cores and density profiles without strong discontinuities experience shock recession and develop the 3D standing-accretion shock instability (SASI). Shock runaway ensues late, once declining accretion rate, SASI, and neutrino-driven convection create favorable conditions. These differences in explosion times and dynamics conclude in a non-monotonic relationship between progenitor and compact remnant mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Photoinduced Electron Transfer in Composites of Conjugated Polymers and Dendrimers with Branched Colloidal Nanoparticles

Charge generation and separation dynamics in donor:acceptor systems based on composites of branched CdSe nanoparticles with a phenyl-cored thiophene-containing dendrimer (4G1-3S), or a low-bandgap conjugated polymer (PCPDTBT) are reported upon exclusive excitation of the donor or the acceptor. Time-resolved microwave conductivity is used to study the dynamics of either transfer of holes from the nanoparticle to dendrimer, or conversely the transfer of electrons from the polymer to the nanoparticle. Higher photoconductance signals and longer decay-times are correlated with device efficiencies, where composites with higher nanoparticle concentration exhibit higher solar photovoltaic power conversion efficiencies and an increase in external quantum efficiencies. This work evaluates the contribution of both components to device performance, but specifically the role of photoexcited nanoparticles.

14 SOLAR ENERGY↗
NASA NTRS2000

An Interconnected Network of Core-Forming Melts Produced by Shear Deformation

The formation mechanism of terrestrial planetary is still poorly understood, and has been the subject of numerous experimental studies. Several mechanisms have been proposed by which metal-mainly iron with some nickel-could have been extracted from a silicate mantle to form the core. Most recent models involve gravitational sinking of molten metal or metal sulphide through a partially or fully molten mantle that is often referred to as a'magma ocean. Alternative models invoke percolation of molten metal along an interconnected network (that is, porous flow) through a solid silicate matrix. But experimental studies performed at high pressures have shown that, under hydrostatic conditions, these melts do not form an interconnected network, leading to the widespread assumption that formation of metallic cores requires a magma ocean. In contrast, here we present experiments which demonstrate that shear deformation to large strains can interconnect a significant fraction of initially isolated pockets of metal and metal sulphide melts in a solid matrix of polycrystalline olivine. Therefore, in a dynamic (nonhydrostatic) environment, percolation remains a viable mechanism for the segregation and migration of core-forming melts in a solid silicate mantle.

Bruhn, D.↗
NASA NTRS1999

SERTS-95 Measurements of Wavelength Shifts in Coronal Emission Lines Across a Solar Active Region

We used slit spectra from the 1995 flight of Goddard Space Flight Center's Solar EUV Rocket Telescope and Spectrograph (SERTS-95) to measure wavelength shifts of coronal emission lines in the core of NOAA active region 7870 relative to its immediate surroundings (its "edge"). This method circumvents the unavailability of reliable laboratory rest wavelengths for the observed lines by using wavelengths from the edge spectrum as references. We derived the, SERTS-95 wavelength calibration from measurements of a post-flight laboratory spectrum containing 28 He II and Ne II EUV standard wavelengths known to high accuracy. Wavelength measurements for lines of He I, Ne III, and additional lines of Ne II in the laboratory calibration spectrum provide more accurate values than were previously available, enabling these lines also to serve as future calibration standards. Six solar lines were chosen for this study, namely, He II at 303.78 A, Fe XII at 193.51 A, Fe XIII at 202.05 A, Fe XIV at 211.33 A, Fe XV at 284.15 A, and Fe XVI at 335.41 A. Because these lines are free from known blends in the SERTS-95 spectra and are either intrinsically strong or near the SERTS-95 peak sensitivity, they are our most reliable lines for measuring relative wavelength shifts in the spatially resolved active region core spectra. The iron ions are the hottest ions ever used for this type of analysis. All six lines reveal statistically significant spatial variations in their measured relative wavelength shifts in the active region core, including mixtures of blueshifts and redshifts (each with maximum values corresponding to relative Doppler velocities approximately 15 km/s), indicating a dynamic, turbulent corona. For each of these lines we calculated weighted-average relative Doppler velocities from the wavelength shifts in the spatially resolved core spectra by weighting the shifts in the individual spatial pixels with their respective measurement uncertainties.

Brosius, Jeffery W.↗
NASA NTRS2016

Space Launch System Booster Separation Aerodynamic Database Development and Uncertainty Quantification

The development of the aerodynamic database for the Space Launch System (SLS) booster separation environment has presented many challenges because of the complex physics of the ow around three independent bodies due to proximity e ects and jet inter- actions from the booster separation motors and the core stage engines. This aerodynamic environment is dicult to simulate in a wind tunnel experiment and also dicult to simu- late with computational uid dynamics. The database is further complicated by the high dimensionality of the independent variable space, which includes the orientation of the core stage, the relative positions and orientations of the solid rocket boosters, and the thrust lev- els of the various engines. Moreover, the clearance between the core stage and the boosters during the separation event is sensitive to the aerodynamic uncertainties of the database. This paper will present the development process for Version 3 of the SLS booster separa- tion aerodynamic database and the statistics-based uncertainty quanti cation process for the database.

Chan, David T.↗
DOE OSTI2020

Dynamic cache bypassing

A processing system fills a memory access request for data from a processor core by bypassing a cache when a write congestion condition is detected, and when transferring the data to the cache would cause eviction of a dirty cache line. The cache is bypassed by transferring the requested data to the processor core or to a different cache. Accordingly, the processing system can temporarily bypass the cache storing the dirty cache line when filling a memory access request, thereby avoiding the eviction and write back to main memory of a dirty cache line when a write congestion condition exists.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2005

Impact of Fluidic Chevrons on Jet Noise

The impact of alternating fluidic core chevrons on the production of jet noise is investigated. Core nozzles for a representative 1/9th scale, bypass ratio 5 model system were manufactured with slots cut near the trailing edges to allow for air injection into the core and fan streams. The injectors followed an alternating pattern around the nozzle perimeter so that the injection alternated between injection into the core stream and injection into the fan stream. For the takeoff condition and a forward flight Mach number of 0.10, the overall sound pressure levels at the peak jet noise angle decrease with increasing injection pressure. Sound pressure levels increase for observation angles less than 110o at higher injection pressures due to increases in high frequency noise. Greater increases in high frequency noise are observed when the number of injectors increases from 8 to 12. When the forward flight Mach number is increased to 0.28, jet noise reduction (relative to the baseline) is observed at aft angles for increasing injection pressure while significant increases in jet noise are observed at forward observation angles due to substantial acoustic radiation at high frequencies. A comparison between inflow and alternating injectors shows that, for equal mass injection rates, the inflow nozzle produces greater low frequency noise reduction (relative to the baseline) than the alternating injectors at 90o and aft observation angles and a forward flight Mach number of 0.28. Preliminary computational fluid dynamic simulations indicate that the spatial decay rate of the hot potential core flow is less for the inflow nozzle than for the alternating nozzles which indicates that gentle mixing may be preferred over sever mixing when fluidic chevrons are used for jet noise reduction.

Henderson, Brenda S.↗
DOE OSTI2020

Performance and usability enhancements for continuous subgraph matching queries on graph-structured data

A query graph, which includes vertices and edges, represents a query on graph-structured data. The query graph is decomposed into query subgraphs. A network analysis tool performs continuous subgraph matching queries to facilitate analysis of computer network traffic, social media events, or other streams of data represented as a dynamic data graph (graph-structured data). This can help identify emerging trends in the data. Some features of the network analysis tool enhance performance by effectively utilizing distributed computing resources (including processing cores and memory at different nodes of a cluster) to speed up the process of updating the dynamic data graph and detecting matches of query subgraphs. Features of a query graph building tool enhance usability by providing intuitive ways to specify query graphs and their subgraphs. Features of a results visualization tool enhance usability by providing an intuitive way to present the results of continuous subgraph matching queries.

Choudhury, Sutanay↗
DOE OSTI2016

Development of core ion temperature gradients and edge sheared flows in a helicon plasma device investigated by laser induced fluorescence measurements

We report experimental observation of ion heating and subsequent development of a prominent ion temperature gradient in the core of a linear magnetized plasma device, and the controlled shear de-correlation experiment. Simultaneously, we also observe the development of strong sheared flows at the edge of the device. Both the ion temperature and the azimuthal velocity profiles are quite flat at low magnetic fields. As the magnetic field is increased, the core ion temperature increases, producing centrally peaked ion temperature profiles and therefore strong radial gradients in the ion temperature. Similarly, we observe the development of large azimuthal flows at the edge, with increasing magnetic field, leading to strong radially sheared plasma flows. The ion velocities and temperatures are derived from laser induced fluorescence measurements of Doppler resolved velocity distribution functions of argon ions. These features are consistent with the previous observations of simultaneously existing radially separated multiple plasma instabilities that exhibit complex plasma dynamics in a very simple plasma system. The ion temperature gradients in the core and the radially sheared azimuthal velocities at the edge point to mechanisms that can drive the multiple plasma instabilities, that were reported earlier.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Unveiling the effect of Ni on the formation and structure of Earth’s inner core

Ni is the second most abundant element in the Earth’s core. Yet, its effects on the inner core’s structure and formation process are usually disregarded because of its electronic and size similarity with Fe. Using ab initio molecular dynamics simulations, we find that the bcc phase can spontaneously crystallize in liquid Ni at temperatures above Fe’s melting point at inner core pressures. The melting temperature of Ni is shown to be 700 to 800 K higher than that of Fe at 323 to 360 GPa. hcp, bcc, and liquid phase relations differ for Fe and Ni. Ni can be a bcc stabilizer for Fe at high temperatures and inner core pressures. A small amount of Ni can accelerate Fe’s crystallization at core pressures. These results suggest that Ni may substantially impact the structure and formation process of the solid inner core.

58 GEOSCIENCES↗
DOE OSTI2011

Semiclassical solitons in strongly correlated systems of ultracold bosonic atoms in optical lattices

Highlights: > Dynamics of their formation in strongly correlated systems of ultracold bosonic atoms in optical lattices. > Regime of very strong interactions between atoms, the so-called hard core bosons regime. > Character of soliton excitations is dramatically different from the usual Gross-Pitaevskii regime. - Abstract: We investigate theoretically soliton excitations and dynamics of their formation in strongly correlated systems of ultracold bosonic atoms in two and three dimensional optical lattices. We derive equations of nonlinear hydrodynamics in the regime of strong interactions and incommensurate fillings, when atoms can be treated as hard core bosons. When parameters change in one direction only we obtain Korteweg-de Vries type equation away from half-filling and modified KdV equation at half-filling. We apply this general analysis to a problem of the decay of the density step. We consider stability of one dimensional solutions to transverse fluctuations. Our results are also relevant for understanding nonequilibrium dynamics of lattice spin models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Graphite Oxidation Simulation in HTR Accident Conditions (3 rd Year and Final Technical Report)

Massive air and water ingress, following a pipe break or leak in steam-generator tubes, is a design-basis accident for high-temperature reactors (HTRs). Analysis of these accidents in both prismatic and pebble bed HTRs requires state-of-the-art capability for predictions of: 1) oxidation kinetics, 2) air helium gas mixture stratification and diffusion into the core following the depressurization, 3) transport of multi-species gas mixture, and 4) graphite corrosion. This project will develop a multi-dimensional, comprehensive oxidation kinetics model of graphite in HTRs, with diverse capabilities for handling different flow regimes. The chemical kinetics/multi-species transport model for graphite burning and oxidation will account for temperature-related changes in the properties of graphite, oxidants (O 2 , H 2 O, CO), reaction products (CO, CO 2 , H 2 , CH 4 ) and other gases in the mixture (He and N2). The model will treat the oxidation and corrosion of graphite in geometries representative of HTR core component at temperatures of 900°C or higher. The developed chemical reaction kinetics model will be user-friendly for coupling to full core analysis codes such as MELCOR and RELAP, as well as computational fluid dynamics (CFD) codes such as CD-adapco. The research team will solve governing equations for the multi-dimensional flow and the chemical reactions and kinetics using Simulink, an extension of the MATLAB solver, and will validate and benchmark the model's predictions using reported experimental data. Researchers will develop an interface to couple the validated model to a commercially available CFD fluid flow and thermal-hydraulic model of the reactor , and will perform a simulation of a pipe break in a prismatic core HTR, with the potential for future application to a pebble-bed type HTR.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

Effect of deuterium substitution for hydrogen in surface functionalisation of hydrophilic nanosilicon particles on their spectral and dynamic properties

Broadband femtosecond spectroscopy has been used to study two types of hydrophilic silicon nanoparticles: (1) photoluminescent, passivated with deuterium and oxidised in fully deuterated dimethyl sulphoxide, and (2) nonluminescent (control samples having a similar crystalline core), passivated with hydrogen and oxidised in dimethyl sulphoxide. We have found significant differences in ultrafast spectral – temporal induced absorption dynamics between the two types of nanoparticles in the energy range corresponding to their calculated band gap. The observed distinction is due to the considerably higher oxidation rate of silicon on the surface of the deuterated samples in comparison with the undeuterated ones and with the associated increase in the number of photoluminescence centres on the surface of the nanoparticles. In the samples containing self-trapped exciton (STE) energy states responsible for the photoluminescence in the red spectral region, carrier capture at these levels and carrier relaxation to the ground state have characteristic times in the femtosecond range. In the samples free of STE states, excited carriers relax to the conduction band bottom in a characteristic time of several picoseconds. (extreme light fields and their applications)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Facile and dynamic cleavage of every iron–sulfide bond in cuboidal iron–sulfur clusters

Nature employs weak-field metalloclusters to support a wide range of biological processes. The most ubiquitous metalloclusters are the cuboidal Fe–S clusters, which are comprised of Fe sites with locally high-spin electronic configurations. Such configurations enhance rates of ligand exchange and imbue the clusters with a degree of structural plasticity that is increasingly thought to be functionally relevant. Here, we examine this phenomenon using isotope tracing experiments. Specifically, we demonstrate that synthetic [Fe 4 S 4 ] and [MoFe 3 S 4 ] clusters exchange their Fe atoms with Fe 2+ ions dissolved in solution, a process that involves the reversible cleavage and reformation of every Fe–S bond in the cluster core. This exchange is facile—in most cases occurring at room temperature on the timescale of minutes—and documented over a range of cluster core oxidation states and terminal ligation patterns. In addition to suggesting a highly dynamic picture of cluster structure, these results provide a method for isotopically labeling pre-formed clusters with spin-active nuclei, such as 57 Fe. Such a protocol is demonstrated for the radical S -adenosyl- l -methionine enzyme, RlmN.

Science & Technology - Other Topics↗
DOE OSTI2022

Development of the TREAT M2 experiment as a transient benchmark

A transient benchmark based on the Transient Reactor Test Facility (TREAT) M2 Calibration experiment (M2-CAL) is under development. TREAT, at Idaho National Laboratory, is a graphite moderated air-cooled research reactor which has been used extensively for fuel material testing under extreme and accident conditions. Accurate benchmark models are a beneficial component in the operations, experimental planning, and development of TREAT. In this work, we present a transient benchmark model for the M2-CAL experiment core loading. The benchmark model incorporates the coupling between the Monte Carlo Code SERPENT and the computational fluid dynamics code OpenFOAM to capture the temperature feedback mechanism. The M2-CAL transient 2580 was simulated in this work. A pre-transient analysis was performed to determine the optimum core composition and conditions before the beginning of the transient. The analysis was validated against historic TREAT kinetic measurements and the worth of the transient rod T-2. The axial power distribution in the flux wire for the M2-CAL experiment was determined and contrasted with the experiment. The model was then used to simulate the M2-CAL transient 2580 experiment based on the reported pre-transient and transient conditions. Several transient observables were calculated and compared to the experiment. The model shows good agreement with the experimental power traces, period, and average increase of power at the power ramp (time > 7.8 s). Inverse point kinetics analysis was performed during the period of the power ramp for the model and the experiment based on that, the temperature feedback component was isolated and contrasted with the experimental feedback. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2006

Low-Velocity Impact Response of Sandwich Beams with Functionally Graded Core

The problem of low-speed impact of a one-dimensional sandwich panel by a rigid cylindrical projectile is considered. The core of the sandwich panel is functionally graded such that the density, and hence its stiffness, vary through the thickness. The problem is a combination of static contact problem and dynamic response of the sandwich panel obtained via a simple nonlinear spring-mass model (quasi-static approximation). The variation of core Young's modulus is represented by a polynomial in the thickness coordinate, but the Poisson's ratio is kept constant. The two-dimensional elasticity equations for the plane sandwich structure are solved using a combination of Fourier series and Galerkin method. The contact problem is solved using the assumed contact stress distribution method. For the impact problem we used a simple dynamic model based on quasi-static behavior of the panel - the sandwich beam was modeled as a combination of two springs, a linear spring to account for the global deflection and a nonlinear spring to represent the local indentation effects. Results indicate that the contact stiffness of thc beam with graded core Increases causing the contact stresses and other stress components in the vicinity of contact to increase. However, the values of maximum strains corresponding to the maximum impact load arc reduced considerably due to grading of thc core properties. For a better comparison, the thickness of the functionally graded cores was chosen such that the flexural stiffness was equal to that of a beam with homogeneous core. The results indicate that functionally graded cores can be used effectively to mitigate or completely prevent impact damage in sandwich composites.

Apetre, N. A.↗
DOE OSTI2015

Solitons and protein folding: An In Silico experiment

Protein folding [1] is the process of formation of a functional 3D structure from a random coil — the shape in which amino-acid chains leave the ribosome. Anfinsen’s dogma states that the native 3D shape of a protein is completely determined by protein’s amino acid sequence. Despite the progress in understanding the process rate and the success in folding prediction for some small proteins, with presently available physics-based methods it is not yet possible to reliably deduce the shape of a biologically active protein from its amino acid sequence. The protein-folding problem endures as one of the most important unresolved problems in science; it addresses the origin of life itself. Furthermore, a wrong fold is a common cause for a protein to lose its function or even endanger the living organism. Soliton solutions of a generalized discrete non-linear Schrödinger equation (GDNLSE) obtained from the energy function in terms of bond and torsion angles κ and τ provide a constructive theoretical framework for describing protein folds and folding patterns [2]. Here we study the dynamics of this process by means of molecular-dynamics simulations. The soliton manifestation is the pattern helix–loop–helix in the secondary structure of the protein, which explains the importance of understanding loop formation in helical proteins. We performed in silico experiments for unfolding one subunit of the core structure of gp41 from the HIV envelope glycoprotein (PDB ID: 1AIK [3]) by molecular-dynamics simulations with the MD package GROMACS. We analyzed 80 ns trajectories, obtained with one united-atom and two different all-atom force fields, to justify the side-chain orientation quantification scheme adopted in the studies and to eliminate force-field based artifacts. Our results are compatible with the soliton model of protein folding and provide first insight into soliton-formation dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗