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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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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Black-hole Merger Simulations for LISA Science

The strongest expected sources of gravitational waves in the LISA band are the mergers of massive black holes. LISA may observe these systems to high redshift, z>10, to uncover details of the origin of massive black holes, and of the relationship between black holes and their host structures, and structure formation itself. These signals arise from the final stage in the development of a massive black-hole binary emitting strong gravitational radiation that accelerates the system's inspiral toward merger. The strongest part of the signal, at the point of merger, carries much information about the system and provides a probe of extreme gravitational physics. Theoretical predictions for these merger signals rely on supercomputer simulations to solve Einstein's equations. We discuss recent numerical results and their impact on LISA science expectations.

Kelly, Bernard J.↗
DOE OSTI2025

Probing Nanorod Assembly and Dynamics in Polymer Nanocomposites in Equilibrium and Shear

Coarse-grained molecular dynamics simulations are used to examine the structure and dynamics of nanorod assemblies in polymer melts under equilibrium and simple shear. We show that as the concentration of nanorods increases, there is a transition from an isotropic phase to a two-phase region in which the nanorods phase separate into a dilute phase and dense bundles of hexagonally packed nanorods. The onset of the two-phase region is below that predicted by Onsager theory, which we attribute to an effective increase in the diameter of nanorods due to a layer of polymer bound to the rod surfaces. Equilibrium simulations show that increasing polymer chain length N enhances nanorod bundling at fixed nanorod concentration. Simulations of systems undergoing simple shear show that flow enhances nanorod alignment and bundling relative to those of equilibrium systems with similar properties. Finally, simulations reveal that increasing nanorod length enhances nanorod alignment under shear at equivalent shear rates but not at equivalent Péclet numbers. Overall, our simulations highlight that polymer matrix-nanorod attraction (i.e., chemistry), shear rate, and matrix chain length are desirable design variables to control the structure of nanorod-containing soft materials under simple shear.

diffusion↗
DOE OSTI2023

Aemulus $\nu$: precise predictions for matter and biased tracer power spectra in the presence of neutrinos

Here we present the Aemulusν simulations: a suite of 150 (1.05 h -1 Gpc) 3 N-body simulations with a mass resolution of 3.51 × 10 10 Ω cb /0.3 h -1 M ⊙ in a wνCDM cosmological parameter space. The simulations have been explicitly designed to span a broad range in σ8 to facilitate investigations of tension between large scale structure and cosmic microwave background cosmological probes. Neutrinos are treated as a second particle species to ensure accuracy to 0.5 eV, the maximum neutrino mass that we have simulated. By employing Zel'dovich control variates, we increase the effective volume of our simulations by factors of 10-10 5 depending on the statistic in question. As a first application of these simulations, we build new hybrid effective field theory and matter power spectrum surrogate models, demonstrating that they achieve ≤ 1% accuracy for k ≤ 1 hMpc -1 and 0 ≤ z ≤ 3, and ≤ 2% accuracy for k ≤ 4 hMpc -1 for the matter power spectrum. We publicly release the trained surrogate models, and estimates of the surrogate model errors in the hope that they will be broadly applicable to a range of cosmological analyses for many years to come.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Simulations of divertor heat flux width using transport code with cross-field drifts under the BOUT++ framework

The fluid transport code [trans-electric field (Er) module] under the BOUT++ framework has been used to simulatedivertor heat flux width and boundary Er with all drifts and the sheath potential in the scrape-off layer. The calculated steady state radial Er in the pedestal region has been compared with that of experimental measurements from the Alcator C-Mod tokamak. The magnitude and shape of Er are similar to those of the experimental data. In order to understand the relative role of cross-field drifts vs turbulent transport in setting the heat flux width, four C-Mod enhanced Dα H-mode discharges with a lower single null divertor configuration should be simulated. BOUT++ transport simulations with cross-field drifts included yield similar heat flux width λq to that of experimental measurements (within a factor of 2) from both the probe and the surface thermocouple diagnostics and show a similar trend with plasma current to that of the Eich experimental scaling. The simulations show that both drifts and turbulent transport compete to determine the heat flux width. The magnetic drifts play a dominant role in setting the divertor heat-flux width, while the E × B drift decreases the heat flux width by 10%–25%, leading to improved agreement with the experiment relative to Goldston’s model. A turbulence diffusivity scan (χ) identifies two distinct regimes: a drift dominant regime when χ is small and a turbulence dominant regime when χ is large. The Goldston heuristic drift model yields a lower limit of the width λq.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Impulsive UV-pump/X-ray probe study of vibrational dynamics in glycine

We report an ab-initio study of a pump-probe experiment on the amino-acid glycine. We consider an UV pump followed by an X-ray probe tuned to carbon K-edge and study the vibronic structure of the core transition. The simulated experiment is feasible using existing free electron laser or high harmonic generation sources and thanks to the localization of the core orbitals posseses chemical selectivity. The present theory applies to other experimental schemes, including the use of a THz probe, available with present soft X-ray free electron lasers and/or high harmonic generation sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Numerical simulation of experiments in the Giant Planet Facility

Utilizing a series of existing computer codes, ablation experiments in the Giant Planet Facility are numerically simulated. Of primary importance is the simulation of the low Mach number shock layer that envelops the test model. The RASLE shock-layer code, used in the Jupiter entry probe heat-shield design, is adapted to the experimental conditions. RASLE predictions for radiative and convective heat fluxes are in good agreement with calorimeter measurements. In simulating carbonaceous ablation experiments, the RASLE code is coupled directly with the CMA material response code. For the graphite models, predicted and measured recessions agree very well. Predicted recession for the carbon phenolic models is 50% higher than that measured. This is the first time codes used for the Jupiter probe design have been compared with experiments.

Green, M. J.↗
NASA NTRS1997

Experimental Studies of Intent Information on Cockpit Traffic Displays

Intent information provides knowledge of another aircraft's current and future trajectory states. Prototype traffic displays were designed for four different levels of intent: No Intent, Rate, Commanded State, and Flight Management System (FMS)-Path. The TCAS Display was used as a baseline and represents the No Intent Level. The Rate, Commanded State, and FMS-Path Displays show increasing levels of intent information using TCAS-like symbology in addition to incorporating a conflict probe and profile view display. An experiment was run on the MIT Part Task Flight Simulator in which eight airline pilots flew five traffic scenarios with each of the four displays. Results show that pilots had fewer separation violations and maneuvered earlier with the three intent displays. Separation violations were reduced when pilots maneuvered earlier. A second experiment was run to compare performance between displaying intent information directly and incorporating it into a conflict probe. A different set of eight airline pilots flew four traffic scenarios with the TCAS and Commanded State Displays with and without the conflict probe. Conflict probes with two minute and long range look-ahead times were tested. Displaying conflict bands or showing intent information directly both led to fewer separation violations and earlier avoidance maneuvers than the base TCAS Display. Performance was similar between the two minute and long range look-ahead conflict probes. Pilots preferred all intent displays over the TCAS Display.

Barhydt, Richard↗
NASA NTRS2007

KLASS: Kennedy Launch Academy Simulation System

Software provides access to many sophisticated scientific instrumentation (Scanning Electron Microscope (SEM), a Light Microscope, a Scanning Probe Microscope (covering Scanning Tunneling, Atomic Force, and Magnetic Force microscopy), and an Energy Dispersive Spectrometer for the SEM). Flash animation videos explain how each of the instruments work. Videos on how they are used at NASA and the sample preparation. Measuring and labeling tools provided with each instrument. Hands on experience of controlling the virtual instrument to conduct investigations, much like the real scientists at NASA do. Very open architecture. Open source on SourceForge. Extensive use of XML Target audience is high school and entry-level college students. "Many beginning students never get closer to an electron microscope than the photos in their textbooks. But anyone can get a sense of what the instrument can do by downloading this simulator from NASA's Kennedy Space Center." Science Magazine, April 8th, 2005

Garner, Lesley C.↗
DOE OSTI2023

magnetoARPES: Angle Resolved Photoemission Spectroscopy with magnetic field control

Angle-Resolved Photoemission Spectroscopy (ARPES) is a premier technique for understanding the electronic excitations in conductive, crystalline matter, in which the induced photocurrent is collected and dispersed in energy and angle of emission to reveal the energy- and momentum-dependent single particle spectral function A (k,ω). So far, ARPES in a magnetic field has been precluded due to the need to preserve the electron paths between the sample and detector. Here, in this paper we report progress towards “magnetoARPES”, a variant of ARPES that can be conducted in a magnetic field. It is achieved by applying a microscopic probe beam (≲10 μm) to a thinned sample mounted upon a special sample holder that generates magnetic field confined to a thin layer near the sample surface. In this geometry we could produce ARPES in magnetic fields up to around ±100 mT. The magnetic fields can be varied from purely in-plane to nearly purely out-of-plane, by scanning the probe beam across different parts of the device. We present experimental and simulated data for graphene to explore the aberrations induced by the magnetic field. These results demonstrate the viability of the magnetoARPES technique for exploring symmetry breaking effects in weak magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The role of silicon, vacancies, and strain in carbon distribution for low temperature bainite

Here, we investigated the phenomenon of carbon supersaturation and carbon clustering in bainitic ferrite with atom probe tomography (APT) and ab-initio density functional theory (DFT) calculations. The experimental results show a homogeneous distribution of silicon in the microstructure, which contains both ferrite and retained austenite. This distribution is mimicked well by the computational approach. In addition, an accumulation of C in certain regions of the bainitic ferrite with C concentrations up to 13 at % is observed. Based on the DFT results, these clusters are explained as strained, tetragonal regions in the ferritic bainite, in which the solution enthalpy of C can reach large, negative values. It seems that Si itself only has a minor influence on this phenomenon.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is a controlled approximation to non-adiabatic dynamics with a particular strength in the proper description of decoherence effects due to branching of vibrational wavepackets at a level crossing. In this work, we report a new implementation of the AIMC algorithm in the open source NWChem computational chemistry program. The framework combines linear-response time-dependent density functional theory with Ehrenfest mean-eld theory to determine the equations of motion for classical trajectories. The multi-dimensional wave function is decomposed into a superposition of Gaussian coherent states guided by Ehrenfest trajectories (i.e., MCE approach), which can clone with fully quantum mechanical amplitudes and phases. By using an efficient time-derivative based non-adiabatic coupling approach within the AIMC method, all observable are calculated on-the-y in the non-adiabatic molecular dynamics process. As a representative example, we apply our implementation to study the ultrafast photoinduced electronic and vibrational energy transfer in a pyridine molecule. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer are discussed. This new AIMC implementation provides a high-level non-adiabatic molecular dynamics framework for simulating photoexcited dynamics in complex molecular systems and experimentally relevant ultrafast spectroscopic probes, such as nonlinear coherent optical and X-ray signals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reagent-Triggered Isomerization of Fluxional Cluster Catalyst via Dynamic Coupling

Metallic cluster catalysts have many thermodynamically accessible isomers with diverse active sites and low reaction barriers, and lately a strong hypothesis emerged that the many catalyst states collectively drive the catalysis. Furthermore, it remained a hypothesis that catalyst isomerization is actually kinetically feasible under the current reaction conditions. Using high-temperature dynamics simulations and sampling, a range of orientations, and vibrational energy distributions, we probe how thermal effects and molecular events affect cluster catalyst dynamics. We show that even such a delicate affair as the dissociation or scattering of a methane molecule on the heavy and thus slow Pt 13 cluster triggers substantial isomerization of the catalyst, far beyond thermal at 700 K. A kinetic coupling between the methane activity and cluster catalyst dynamics is observed. In return, the thermal dynamics of the cluster affects the methane reaction and scattering probabilities. Hence, molecular events at the surfaces of fluxional cluster catalysts should facilitate the population of an ensemble of catalyst states under the current reaction conditions, with implications for available active sites, reaction mechanisms, and apparent rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Conformationally Adaptable Extractant Flexes Strong Lanthanide Reverse-Size Selectivity

Chemical selectivity is traditionally understood in the context of rigid molecular scaffolds with precisely defined local coordination and chemical environments that ultimately facilitate a given transformation of interest. By contrast, nature leverages dynamic structures and strong coupling to enable specific interactions with target species in otherwise complex media. Taking inspiration from nature, we demonstrate unconventional selectivity in the solvent extraction of light over heavy lanthanides using a conformationally flexible ligand called octadecyl acyclopa (ODA). This novel ligand forms pseudocyclic molecular complexes with lanthanide ions at organic/aqueous interfaces, revealed by vibrational sum frequency generation spectroscopy. These complexes are extracted into the organic phase, where femtosecond structural dynamics are probed by two-dimensional infrared spectroscopy and ab initio molecular dynamics simulations to mechanistically frame the macroscopic selectivity trends. We find larger-than-expected structural fluctuations and bond lengths for heavy Ln–ODA complexes that arise from an inability of ODA to contort around the smaller ions to satisfy all would-be bonding interactions, despite forming some individually strong bonds. This finding contrasts with the binding of ODA with lighter lanthanides where, despite individually weaker bonds, collective interactions manifest that minimize structural fluctuations and give rise to enhanced thermodynamic stability. Furthermore, these results point to a new paradigm where conformational dynamics and cumulative bonding interactions can be used to facilitate unconventional chemical transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Temporal evolution and polarization dependence of relativistic transparency in the ultra-short pulse regime

An ultra-intense laser pulse interacting with a solid target can heat electrons to relativistic energies, driving the plasma to transparency before it expands into the classically underdense regime. This effect, called relativistic transparency (RT), has wide ranging significance across many lines of inquiry in relativistic laser–plasma interactions. Here, we show the temporal evolution of the relativistically induced transparency of a laser heated target as measured by a lower intensity probe beam, providing the first time-resolved measurement of the return to opacity in a target undergoing RT. We also measure a shift in the ellipticity angle of the probe polarization by up to 7.8°. Supporting 3D particle-in-cell simulations corroborate these measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Misalignment of magnetic field in DIII-D assessed by post-mortem analysis of divertor targets

Abstract We assess the toroidal magnetic field B t asymmetry in DIII-D due to a misalignment of the toroidal field coils with respect to the poloidal magnetic field coils and vacuum vessel. The peak-to-peak variation of the divertor strike point (SP) radius is measured to be 1 cm, with an n = 1 toroidal pattern. We use the centre of a narrow carbon deposition band on tungsten-coated divertor tiles just inside the outer strike point (OSP) as a proxy for the divertor SP location. The band occurred in a series of reverse B t discharges with the OSP positioned on the divertor inserts due to strong E × B drift transport of C from the inner to the outer SP through the private flux region. The variation in band radius (and hence the magnetic SP) is a (4.89 ± 0.31) mm shift toward (310 ± 4)° toroidal direction. These measurements agree well with previous measurements of the 3D magnetic field distribution (Luxon 2003 Nucl. Fusion 43 1813), simulations performed by the mafot field line integration code, and recent Langmuir probe measurements in the small-angle-slot (SAS) divertor (Watkins et al 2019 Nucl. Mater. Energy 18 46). Comparison of these measurements in the SAS divertor also indicates that there is the possibility of a tilt (in conjunction with the shift) of the B t coil field of (0.04 ± 0.07)° towards the toroidal angle of (215 ± 25)°. Previous measurements suggested a field misalignment of (4.6 ± 0.3) mm in the 270° toroidal direction, and a tilt of (0.06 ± 0.02)° toward the 114° toroidal direction, which is similar to the results reported here. These studies will be important for better understanding the radial variation of the toroidal strike line in DIII-D, for designing the new generation of SAS divertor, and for developing an understanding of the impact of error fields on tokamaks with tightly baffled slot divertors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Multipartite entanglement in the one-dimensional spin- 1 2 Heisenberg antiferromagnet

Multipartite entanglement refers to the simultaneous entanglement between multiple subsystems of a many-body quantum system. While multipartite entanglement can be difficult to quantify analytically, it is known that it can be witnessed through the quantum Fisher information (QFI), a quantity that can also be related to dynamical Kubo response functions. In this work, we first show that the finite temperature QFI can generally be expressed in terms of a static structure factor of the system, plus a correction that vanishes as T→0. This implies that the static structure factor witnesses multipartite entanglement near quantum critical points at temperatures below a characteristic energy scale of the system. Therefore, in systems with a known static structure factor, we can deduce finite temperature scaling of multipartite entanglement and low temperature entanglement depth without knowledge of the full dynamical response function of the system. This is particularly useful to study 1D quantum critical systems in which sub-power-law divergences can dominate entanglement growth, where the conventional scaling theory of the QFI breaks down. Furthermore, the 1D spin- 1 2 antiferromagnetic Heisenberg model is an important example of such a system, and we show that multipartite entanglement in the Heisenberg chain diverges nontrivially as ~ln(1/T) 3/2 . We verify these predictions with calculations of the QFI using conformal field theory and matrix product state simulations. Finally, we discuss the implications of our results for experiments to probe entanglement in quantum materials, comparing to neutron scattering data in KCuF 3 , a material well described by the Heisenberg chain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Heat-release equation of state and thermal conductivity of warm dense carbon by proton differential heating

Warm dense carbon is generated at 0.3–2.0 g/cc and 1–7 eV by proton heating. The release equation of state (EOS) after heating and thermal conductivity of warm dense carbon are studied experimentally in this regime using a Au/C dual-layer target to initiate a temperature gradient and two picosecond time-resolved diagnostics to probe the surface expansion and heat flow. Comparison between the data and simulations using various EOSs and thermal conductivity models is quantified with a statistical χ2 analysis. In conclusion, out of seven EOS tables and five thermal conductivity models, only L9061 with the Lee-More model provides a probability above 50% to match all data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Multiwavelength anomalous X-ray diffraction for combined imaging of atomic displacement and strain

The X-ray Bragg coherent diffractive imaging (CDI) technique assumes that the structure factor holds constant over the measured crystal. This approximation breaks down for materials exhibiting variations in the unit-cell configuration, such as piezo- and ferroelectrics. In that case, the strain field cannot be reliably determined from the reconstruction because the lattice deformation and the structure factor contribute concomitantly. Proposed here is a solution to this problem achieved by combining Bragg CDI and the multiwavelength anomalous diffraction approach that measures a Friedel pair of reflections at two different photon energies near an absorption edge. Comparing the obtained reconstructions with a parametric model that includes calculating the scattering amplitude as a function of wavelength and the unit-cell configuration, the contributions of the lattice deformation and the structure factor are separated. Simulations of the ferroelectric material BaTiO 3 demonstrate the possibility of simultaneous probing of the strain and displacement of the Ti atoms. The proposed method opens up an opportunity to apply coherent X-ray diffraction for nanoscale-resolved 3D mapping of polarization domains in micro- and nanocrystals.

lattice deformation↗