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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The contribution of magnetized galactic outflows to extragalactic Faraday rotation

ABSTRACT Galactic outflows driven by star formation and active galactic nuclei blow bubbles into their local environments, causing galactic magnetic fields to be carried into intergalactic space. We explore the redshift-dependent effect of these magnetized bubbles on the Faraday rotation measure (RM) of extragalactic radio sources. Using the IllustrisTNG cosmological simulations, we separate the contribution from magnetic bubbles from that of the volume-filling magnetic component expected to be due to the seed field originating in the early universe. We use this separation to extract the redshift dependence of each component and to compare IllustrisTNG model predictions with observation measurements of the NRAO VLA sky survey (NVSS). We find that magnetized bubbles provide a sizeable contribution to the extragalactic RM, with redshift-independent 〈|RM|〉 ≃ 13 rad/m2 for sources at redshifts z ≥ 2. This is close to the mean residual RM of 16 rad/m2 found from NVSS data in this redshift range. Using the IllustrisTNG simulations, we also evaluate a simple model for the contribution to residual RM from individual host galaxies and show that this contribution is negligible at high-redshift. While the contribution from magnetic bubbles in the IllustrisTNG model is currently compatible with observational measurements of residual RM, the next-generation RM sky surveys, which will be free from the wrapping uncertainty, have larger statistics and better sensitivity should be able to observe predicted flat contribution from magnetic bubbles at large redshifts. This should allow to experimentally probe magnetic bubbles and check models of galaxy feedback in cosmological simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Agora : Multicomponent simulation for cross-survey science

ABSTRACT Next-generation cosmological surveys will observe large portions of the sky, with significant overlap between them. Multi-wavelength observations will enable us to analyse the same large-scale structure from different angles using a variety of tracers and astrophysical effects. The complex interplay between these observables calls for a model that can accurately and coherently describe their collective behaviour, posing a challenge that can only be met through the use of simulations. In this work, a suite of simulated extragalactic skies is presented, including maps and/or catalogues of cosmic microwave background (CMB) lensing, thermal and kinetic Sunyaev–Zel’dovich (tSZ/kSZ) effects, cosmic infrared background (CIB), radio sources, galaxy overdensity and galaxy weak lensing. Each of these probes is implemented in the lightcone using halo catalogues and/or particles from the Multidark-Planck2 ($\small {MDPL2}$) N-body simulation, and the modelling is calibrated using hydrodynamic simulations and publicly available data. The auto and cross-spectra of the individual probes, as well as the cross-spectra between the observables, are shown to be consistent with theoretical models and measurements from data. The simulation is shown to have a wide range of applications, including forecasting, pipeline testing, and evaluating astrophysical biases in cross-correlation measurements. It is further demonstrated that the simulation products produced in this work have sufficient accuracy to recover the input cosmology when subjected to a full cosmological analysis and are ready for application in real-world analyses for ongoing and future surveys. The simulation products presented in this work can be accessed at: https://yomori.github.io/agora/index.html.

Astronomy & Astrophysics↗
DOE OSTI2019

Predicting the Flux: Models and Simulation for NOvA

The study of neutrinos provides a novel yet challenging way to probe the subatomic world and the fundamental laws of the universe. One experiment currently committed to such a study is the NuMI Off-axis 𝝂_𝒆 Appearance experiment, or NOvA. NOvA is composed of two detectors located about 810 kilometers apart. Both detectors receive neutrinos created by Fermilab's NuMI (Neutrinos at the Main Injector) beam. These neutrinos are produced in the decay of short-lived particles that are created when protons interact with a graphite target. Key to NOvA, and other neutrino experiments like the upcoming DUNE, is calculating the neutrino flux expected at the detectors. The main challenge is the uncertainties associated with the hadronic interactions. Hadronic cross sections used by the model must be extracted and corrected to data. This correction is sensitive to both the hadronic model and the software versions being used. The focus for this project is to satisfy the nee d for an automated update process and in turn produce better flux predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Relative alignment between magnetic fields and molecular gas structure in molecular clouds

Here, we compare the structure of synthetic dust polarization with synthetic molecular line emission from radiative transfer calculations using a three-dimensional, turbulent collapsing-cloud magnetohydrodynamics simulation. The histogram of relative orientation (HRO) technique and the projected Rayleigh statistic (PRS) are considered. In our trans-Alfvénic (more strongly magnetized) simulation, there is a transition to perpendicular alignment at densities above ~4 × 10 3 cm –3 . This transition is recovered in most of our synthetic observations of optically thin molecular tracers; however, for 12 CO it does not occur and the PRS remains in parallel alignment across the whole observer space. We calculate the physical depth of the optical depth τ = 1 surface and find that for 12 CO it is largely located in front of the cloud mid-plane, suggesting that 12 CO is too optically thick and instead mainly probes low-volume density gas. In our super-Alfvénic simulation, the magnetic field becomes significantly more tangled, and all observed tracers tend towards no preference for perpendicular or parallel alignment. An observable difference in alignment between optically thin and optically thick tracers may indicate the presence of a dynamically important magnetic field, though there is some degeneracy with viewing angle. We convolve our data with a Gaussian beam and compare it with HRO results of the Vela C molecular cloud. We find good agreement between these results and our sub-Alfvénic simulations when viewed with the magnetic field in the plane of the sky (especially when sensitivity limitations are considered), though the observations are also consistent with an intermediately inclined magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

The physics mechanisms of the weakly coherent mode in the Alcator C-Mod Tokamak

The weakly coherent mode (WCM) in I-mode has been studied by a six-field two-fluid model based on the Braginskii equations under the BOUT++ framework for the first time. The calculations indicate that a tokamak pedestal exhibiting a WCM is linearly unstable to drift Alfven wave (DAW) instabilities and the resistive ballooning mode. The nonlinear simulation shows promising agreement with the experimental measurements of the WCM. The shape of the density spectral and location of the spectral peak of the dominant toroidal number mode n = 20 agrees with the experimental data from reflectometry. The simulated mode propagates in electron diamagnetic direction is consistent with the results from the magnetic probes in the laboratory frame, a large ratio of particle to heat diffusivity is consistent with the distinctive experimental feature of I-mode, and the value of the simulated χ e at the edge is in the range of experimental errors of χ eff from the experiment. The prediction of the WCM shows that free energy is mainly provided by the electron pressure gradient, which gives guidance for pursuing future I-mode studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Optical and X-ray GRB Fundamental Planes as cosmological distance indicators

ABSTRACT Gamma-ray bursts (GRBs), can be employed as standardized candles, extending the distance ladder beyond Type Ia supernovae (SNe Ia, z = 2.26). We standardize GRBs using the three-dimensional (3D) Fundamental Plane relation (the Dainotti relation) among the rest-frame end time of the X-ray plateau emission, its corresponding luminosity, and the peak prompt luminosity. Combining SNe Ia and GRBs, we constrain ΩM = 0.299 ± 0.009 assuming a flat Λ cold dark matter (ΛCDM) cosmology with and without correcting GRBs for selection biases and redshift evolution. Using a 3D optical Dainotti correlation, we find this sample is as efficacious in the determination of ΩM as the X-ray sample. We trimmed our GRB samples to achieve tighter planes to simulate additional GRBs. We determined how many GRBs are needed as stand-alone probes to achieve a comparable precision on ΩM to the one obtained by SNe Ia only. We reach the same error measurements derived using SNe Ia in 2011 and 2014 with 142 and 284 simulated optical GRBs, respectively, considering the error bars on the variables halved. These error limits will be reached in 2038 and in 2047, respectively. Using a doubled sample (obtained by future machine learning approaches allowing a light-curve reconstruction and the estimates of GRB redshifts when z is unknown) compared to the current sample, with error bars halved we will reach the same precision as SNe Ia in 2011 and 2014, now and in 2026, respectively. If we consider the current SNe precision, this will be reached with 390 optical GRBs by 2054.

Dainotti, M. G.↗
DOE OSTI2024

Calibration of Al7075 with Plate-Puncture Predictions

The following details calibration of a material model for Al7075-T6511. This aluminum alloy is commonly used across a host of engineering applications. Owing to its widespread prevalence, there is great benefit in improving simulation predictions for this alloy. In the present effort, a calibration is performed of its elastic-plastic response accounting for both rate and temperature dependence. The calibration is informed by a series of tests that include specimens of different geometries tested at different rates and temperatures. All specimens are derived from the same barstock, 3.5 inches in diameter. The fitted model itself uses an anisotropic, Hill yield surface coupled with a Johnson-Cook hardening model. Failure predictions are had by means of a modified Wilkins failure criterion. Following calibration of the material model, a validation exercise is performed against platepuncture experiments. These experiments include multiple probe shapes, probe diameters, and plate thicknesses. The puncture experiments are replicated in simulation with mesh studies performed to assess uncertainty. Key quantities of interest, notably the absorbed energy up to failure, are compared between simulation and experiment providing a means to assess the suitability of the calibration in puncture simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase-field model of deformation twin-grain boundary interactions in hexagonal systems

Here, a phase-field model for describing dynamic interactions between deformation twins and grain boundaries in a hexagonal close packed (HCP) metal is established. It is applied to simulating the coupled evolution mechanisms of grains and twins in magnesium (Mg) by probing the transmission of $\{10\bar{1}2\}$ deformation twins across grain boundaries. We analyze the effect of the strain relaxation near a grain boundary, which is related to the geometric compatibility arising from the misorientation angle between adjoining grains. Phase-field simulations demonstrate that twin transmission across a grain boundary into a neighboring grain leads to grain boundary migration towards the neighboring grain with a reduced grain boundary width. The preferred nucleation site of new twin variant in the neighboring grain is related to the elastic interaction energy distribution. These predicted transmission behaviors agree well with existing experimental observations and molecular dynamics simulations. By analyzing set of systematic phase-field simulation results, we establish a rotation-angle-related twin variant selection rule for analyzing the transmission of $\{10\bar{1}2\}$ deformation twins across grain boundaries in Mg and its alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Simulations of the WFIRST Supernova Survey and Forecasts of Cosmological Constraints

The Wide Field InfraRed Survey Telescope (WFIRST) was the highest-ranked large space-based mission of the 2010 New Worlds, New Horizons decadal survey. It is now a NASA mission in formulation with a planned launch in the mid 2020s. A primary mission objective is to precisely constrain the nature of dark energy through multiple probes, including Type Ia supernovae (SN Ia). Here, we present the first realistic simulations of the WFIRST SN survey based on current hardware specifications and using open-source tools. We simulate SN light curves and spectra as viewed by the WFIRST wide-field channel (WFC) imager and integral field channel (IFC) spectrometer, respectively. We examine 11 survey strategies with different time allocations between the WFC and IFC, two of which are based upon the strategy described by the WFIRST Science Definition Team, which measures SN distances exclusively from IFC data. We propagate statistical and, crucially, systematic uncertainties to predict the Dark Energy Task Force figure of merit (FoM) for each strategy. Of the strategies investigated, we find the most successful to be WFC focused. However, further work in constraining systematics is required to fully optimize the use of the IFC. Even without improvements to other cosmological probes, the WFIRST SN survey has the potential to increase the FoM by more than an order of magnitude from the current values. Although the survey strategies presented here have not been fully optimized, these initial investigations are an important step in the development of the final hardware design and implementation of the WFIRST mission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Informing Geologic CO 2 Storage Site Management Decisions under Uncertainty: Demonstration of NRAP's Integrated Assessment Model (NRAP-IAM-CS) Application

Managing risks at geologic CO 2 storage sites requires making decisions based on the quantitative predictions of long-term performance that not only take into account various subsurface hydrologic, geochemical processes and interactions but also the related uncertainties. The US DOE (United States Department of Energy) funded National Risk Assessment Partnership (NRAP) has developed a quantitative approach and a model to predict the long-term behavior of GCS sites. The approach uses an integrated assessment model (NRAP-IAM-CS) that couples reduced order models (ROMs) for various GCS components (such as storage reservoir, wells, seals, and groundwater aquifer) in a stochastic modeling framework that allows for rapid simulations of entire system behavior over thousands of years while probing uncertainties. We demonstrate application of NRAP-IAM-CS using two examples that focus on CO 2 leakage and resulting impacts. The examples are used to demonstrate how different uncertain parameters affect overall performance objectives.

03 NATURAL GAS↗
DOE OSTI2021

On the effect of elemental partitioning to secondary phases after solution and aging heat treatments in a Co-Ni-based superalloy

Here, this paper presents the phase stability and elemental partitioning in a Co-40Ni-10Al-7.5W-10Cr-3Nb-0.06B-0.6C (at.%) superalloy (referred to as 3Nb) after a two-step heat treatment. The resulting microstructure consisted of γ, γ', MC carbides and µ-Co 7 W 6 phase decorating the regions near and at the grain boundaries. Nb preferentially partitioned to the γ'-phase and other elements such as Ni, Cr and W were responsible for the μ-phase formation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution

The speciation and reactivity of aqueous salt solutions are important for a wide variety of applications. However, application of this information is inhibited by broad disagreement about composition, mechanisms, and structure in concentrated solutions especially. Here, neutron diffraction with isotopic substitution measurements on aqueous zinc chloride solutions are used to calibrate molecular dynamics simulations that include effective electronic polarization. This allows us to probe the origin of speciation and reactivity of zinc chloride-water ion complexes, ZnCl x (H 2 O) y 2-x (x ≤ 4 and y ≤ 6), by comparing the reactivity of species in concentrated (4.5 m) and dilute (0.01 m) conditions. Within the concentrated solution, it is found that the extended solvation environment is dominated by solvent-separated ion complexes whose presence increases the free energy of activation for interconversion of species while simultaneously enhancing their thermodynamic stability. This concentration-dependent reactivity and stability suggests that other reactions, such as the nucleation of solid phases, will also be affected.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Glow Discharge Boronization and Real-Time Boronization Using an Impurity Powder Dropper in LHD

In the Large Helical Device (LHD), boronization is utilized for wall conditioning, employing two distinct methods: glow discharge using diborane gas and the injection of boron powder into the plasma via an impurity powder dropper (IPD). Glow discharge boronization is conducted after maintenance when the vacuum vessel is exposed to air and just before the start of an experimental campaign. In contrast, real-time boronization using the IPD is performed during discharges. The distribution of boron on plasma-facing components was assessed through long-term material probes in the case of glow discharge and through numerical simulations for the IPD method. Results indicated non-uniform boron distributions in both cases. The impact of these boronization techniques on impurity levels and the lifetime of their effects were also examined. Both methods effectively reduced oxygen and iron in the plasma, with the iron impurities originating from the first wall. For glow discharge boronization, the reduction in oxygen levels persisted until the end of the experimental campaign, whereas the reduction in iron levels only lasted a few days. In the case of boron injection during long pulse discharges exceeding 200 s, the suppression of oxygen and iron was observed. The effect on iron quickly diminished within several seconds after the injection ended, whereas the effect on oxygen lasted more than 100 s. The difference in the lifetimes of the boronization effects is further discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Hybrid SERS platform by adapting both chemical mechanism and electromagnetic mechanism enhancements: SERS of 4-ATP and CV by the mixture with GQDs on hybrid PdAg NPs

Surface-enhanced Raman spectroscopy (SERS) is a versatile analytical technique widely adapted for the identification of target analytes even at an extremely low concentration. Herein, a unique hybrid SERS platform is demonstrated by utilizing the graphene quantum dots (GQDs) and hybrid PdAg NPs for the detection of 4-amino-thiophenol (4-ATP) and crystal violet (CV). GQDs offer the rich charge transfer to the LUMO and HOMO of 4-ATP and CV by the CM enhancement. A significant EM enhancement is achieved by the strong localized surface plasmon resonance (LSPR) of uniquely designed hybrid core-shell PdAg NP, possessing the narrow nano-gaps with the highly dense small Ag NPs and Pd core Ag shell configuration. As a result, orders of enhancement of originally weak 4-ATP and CV Raman signal is witnessed by the combination of electromagnetic mechanism (EM) and chemical mechanism (CM) enhancements on a single SERS substrate. The hybrid GQD/HNP SERS substrate demonstrates significantly improved hot spots and strongly localized electromagnetic fields as confirmed by the finite-difference time-domain (FDTD) simulations. There for a proper mixture ratio of GQDs and probe molecules presents largely enhanced SERS signals by a strong adsorption of probe molecules through π - π interaction and the enhancement factors vary by the mixture ratio depending on the adsorption kinetics and Raman cross-section of molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride

Abstract Laser-driven coherent phonons can act as modulated strain fields and modify the adiabatic ground state topology of quantum materials. Here we use time-dependent first-principles and effective model calculations to simulate the effect of the coherent phonon induced by strong terahertz electric field on electronic carriers in the topological insulator ZrTe 5 . We show that a coherent A 1g Raman mode modulation can effectively pump carriers across the band gap, even though the phonon energy is about an order of magnitude smaller than the equilibrium band gap. We reveal the microscopic mechanism of this effect which occurs via Landau–Zener-Stückelberg tunneling of Bloch electrons in a narrow region in the Brillouin zone center where the transient energy gap closes when the system switches from strong to weak topological insulator. The quantum dynamics simulation results are in excellent agreement with recent pump-probe experiments in ZrTe 5 at low temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Negative capacitance regime in antiferroelectric PbZrO 3

The potential of antiferroelectrics to exhibit a negative capacitance regime has been largely overlooked as all the attention focused on their polar counterparts, ferroelectrics. We use nonequilibrium first-principles-based molecular dynamics to probe a negative capacitance regime in prototypical antiferroelectric PbZrO 3 . Simulations predict that this antiferroelectric can exhibit a negative capacitance/susceptibility regime in response of polarization to an internal electric field, which is a superposition of applied and residual depolarizing fields. Consequently, the regime emerges when the polarization surface charge in the polar phase of antiferroelectric is not fully screened, as is often the case in thin films and nanostructures. The negative capacitance regime occurs below the Curie temperature and disappears in the paraelectric phase. We find that the time the material spends in the negative capacitance regime is proportional to the time needed to complete antipolar–polar (or its reverse) transition and shortens as the frequency of the applied field increases. Furthermore, a negative susceptibility value exhibits strong dependence on the quality of surface charge screening with the largest in magnitude values occurring in the vicinity of the transition into a negative capacitance regime.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hierarchical Ion Interactions in the Direct Air Capture of CO 2 at Air/Aqueous Interfaces

The direct air capture (DAC) of CO 2 using aqueous solvents is plagued by slow kinetics and interfacial barriers that limit effectiveness in combating climate change. Functionalizing air/aqueous surfaces with charged amphiphiles shows promise in accelerating DAC; however, insight into these interfaces and how they evolve in time remains poorly understood. Specifically, competitive ion interactions between DAC reagents and reaction products feedback onto the interfacial structure, thereby modulating interfacial chemical composition and overall function. In this work, we probe the role of glycine amino acid anions (Gly - ), an effective CO 2 capture reagent, that promotes the organization of cationic oligomers at air/aqueous interfaces. These surfaces are probed with vibrational sum frequency generation spectroscopy and molecular dynamics simulations. Our findings demonstrate that the competition for surface sites between Gly - and captured carbonaceous anions (HCO 3 - , CO 3 2 -, carbamates) drives changes in surface hydration, which in turn tunes oligomer ordering. This phenomenon is related to a hierarchical ordering of anions at the surface that are electrostatically attracted to the surface and their ability to compete for interfacial water. These results point to new ways to tune interfaces for DAC via stratification of ions based on relative surface propensities and specific ion effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Propagation of ion cyclotron emission in the DIII-D tokamak

Experiments in L- and H-mode plasmas performed on the DIII-D tokamak explored ion cyclotron emission (ICE) propagation via the recently upgraded ICE diagnostic. The distance between the plasma and the outer wall was scanned to alter the evanescent region, which was seen to impact the detection of runaway electron-driven whistler modes in a comparable frequency range to typical ICE harmonics (f≳10fci) [Heidbrink et al., Plasma Phys. Controlled Fusion 61, 014007 (2018)]. In L-mode plasmas, core ICE did not exhibit clear trends as the plasma-wall distance was altered. Instead, inadvertent changes to the fast ion density correlated with different ICE fine structures; the most spectral bands (spaced ∼150–200 kHz apart) were observed at the highest fast ion density, and a just single band when nfast decreased by ∼ 40%. The full-wave Petra-M code simulated core ICE propagation through the plasma and to ICE probes, agreeing with experimental findings that these are likely compressional fast waves, which propagate to probe locations with no dependence on plasma-wall gap. Edge ICE in H-mode plasmas was similarly unaffected by plasma-wall distance. Unlike in core ICE cases, there were negligible changes to the edge fast ion distribution and edge bulk plasma profiles. However, changes in ELM frequency seemed most closely tied to ICE behavior. Ultimately, core and edge ICE did not exhibit clear dependencies on the plasma-wall distance, and ICE harmonics were observed with even the largest plasma-wall gaps. This independence bodes well for similar diagnostics in future tokamaks, which might be placed further from high radiation areas without adversely impacting measurement capabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗