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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Direct Higgs-top CP-phase measurement with $t\overline{t}h$ at the 14 TeV LHC and 100 TeV FCC

The study of the Higgs boson’s properties is a cornerstone of the LHC and future collider programs. In this paper, we examine the potential to directly probe the Higgs-top interaction strength and CP-structure in the $t\overline{t}h$ channel with the Higgs boson decaying to bottom-quark pairs and top-quarks in the di-leptonic mode. We adopt the BDRS algorithm to tag the boosted Higgs and exploit the M 2 -assisted reconstruction to compute observables sensitive to the CP-phase at the $t\bar{t}$ rest frame, where the new physics sensitivity can be enhanced. Performing a side-band analysis at the LHC to control the continuum $t\bar{t}b\bar{b}$ background, we find that the Higgs-top strength and CP-phase can be probed up to δ κt ≲ 20% and |a| ≲ 36° at 95% CL, respectively. We also derive that a similar analysis at a 100 TeV future collider could further improve the precision to δ κt ≲ 1% and |a| ≲ 1.5° where the CP-odd observables play a crucial role, boosting the sensitivity on the CP-phase

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Probing exotic charged Higgs decays in the Type-II 2HDM through top rich signal at a future 100 TeV pp collider

The exotic decay modes of non-Standard Model Higgs bosons are efficient in probing the hierarchical Two Higgs Doublet Models (2HDM). In particular, the decay mode H ± → HW ± serves as a powerful channel in searching for charged Higgses. In this paper, we analyze the reach for H ± → HW ± → $t\bar{t}W$ at a 100 TeV pp collider, and show that it extends the reach of the previously studied ττW final states once above the top threshold. Top tagging technique is used, in combination with a boosted decision tree classifier. At the low tan β region, almost the entire hierarchical Type-II 2HDM parameter space can be probed via the combination of all exotic decay channels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Synthesis and Characterization of MoNb Films Superconducting at 100-200 mK

We have developed a new transition-edge sensor material with critical temperature (T-c) in the range 100-200 mK. The new material is a solid solution of two superconducting components, MoxNb1-x, co-sputtered from two high-purity single-component targets (Mo and Nb). The T-c has a minimum (dT(c)/dx = 0) at an intermediate concentration of the components. We have optimized the deposition parameters and composition to provide films with a sharp superconducting transition at ~ 150 mK. We investigated structural features of the films and surface morphology using X-ray diffraction (XRD) and scanning electron microscopy. The XRD measurements indicate that the grown films are polycrystalline, with a preferred orientation along the (110) crystal direction and a clear correlation between superconducting properties and film microstructure.

superconducting alloys↗
DOE OSTI2023

First-principles study of grain-boundary wetting in Fe-Σ5(013)[100] tilt boundary

Here, we report an ab-initio study of grain-boundary wetting (GBW) in three systems (Fe/Zn, Fe/Pb & Fe/Bi) on a Σ5(013)[100] tilt grain boundary. An energy-based approach is pursued and adapted to the study of liquid-metal/solid-metal interfaces. We provide a sound calculation of the wettability parameter S (i.e., defined as the minimum energy difference between the unbroken initial state and final state with liquid-metal/solid-metal interfaces). Solid/liquid interfaces are modelled by ab-initio molecular dynamics, also allowing a study of structural effects in the liquid phase near the solid interface. We show how surface energies for solid-metal/liquid-metal interfaces need a special treatment for the liquid-metal chemical potential due to the change in crystallinity near the interface. The computation of the wettability criterion for the three systems correctly predicts the GBW trend known experimentally for these systems. The computations are compared with small-scale TEM experiments on GBW of two systems (Fe/Pb and Fe/Bi) and it is shown to provide reasonable results. This approach offers new perspectives in predicting GBW trends across various systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ab-initio investigation of the effect of adsorbed salts on segregation of Cr at the Ni (100) surface

The dissolution and depletion of chromium (Cr) in salt facing nickel (Ni) alloy surfaces is one of the predominant degradation mechanisms of structural components in molten salt technology. Here, we use density functional theory to investigate the role of electronic level interactions that may underlie the depletion phenomenon of Cr in a Ni (100) surface exposed to various adsorbed salt species. Our results show that, under vacuum, Ni preferentially segregates to the surface layer. Conversely, in the presence of adsorbed anionic salt species (e.g., chlorine (Cl), fluorine (F) or the impurity oxygen (O)) Cr segregation becomes more favorable. In these cases, Cl has the weakest effect on segregation, while O has the strongest effect. Our analysis reveals the strong correlation between Cr segregation and the amount of valence charge transferred between the Cr atom and surface adsorbate: the greater the charge transfer, the lower the segregation energy. We also show that, when considered, secondary cations screen Cr-anion interactions, which in turn reduce the magnitude of the anions effect on segregation. These results shed light on the role of salt impurities likely play in the overall corrosion phenomena in molten salt environments. This work provides insights into the atomic level interactions fundamental to molten salt corrosion and on the importance of maintaining salt purity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

High-dimensional isotomics, part 2: Observations of over 100 constraints on methionine's isotome

The abundances of different isotopic forms of a compound, or isotopologues, will vary based on its physical and chemical history. The number of isotopologues increases combinatorically with the size of a molecule, and even small molecules such as amino acids have thousands of potentially observable isotopic variants. However, due to the analytical challenges of separating and observing isotopologues, only a few dimensions of isotopic diversity are routinely measured. Overcoming these challenges requires both an experimental method to observe many isotopic properties and a theoretical framework for interpreting these experiments. In Part 1, we presented such a theoretical framework; here, we demonstrate an experimental method, which we apply to methionine. Our approach uses a Q Exactive HF Orbitrap to perform several “M + N experiments”, where a sample is ionized, a subset of its isotopologues with cardinal mass N daltons greater than the unsubstituted isotopologue is selected and fragmented, and the proportions of all detectable isotopic forms of those fragment ions are quantified. We perform M + 1, M + 2, M + 3, and M + 4 experiments of a methionine sample and standard where the sample has a 100 ‰ enrichment of 13C at the methyl carbon relative to the natural 13C abundance at that position in the standard, and is otherwise identical to the standard. We observe isotopic forms of 8 fragment ion species for each version of the M + N experiment. With the assistance of a forward model of expected mass spectra, we identify isotopic peaks for each fragment ion based on observed mass and abundance, screen these for data quality, and quantify abundances for 146 unique isotopic peaks at precisions of ≈ 0.3–3 ‰. We present our direct observations and use them to reconstruct the concentrations of 19 individual singly, doubly, and triply-substituted isotopologues; doing so gives fewer constraints and broader error bars than working with the direct observations, but may be more interpretable for some applications. We also examine possibilities for measuring additional peaks, which are primarily limited by the detection limit of the Orbitrap-IRMS method. We then suggest some possible uses of our direct measurements for chemical forensics and hypothesis testing. Furthermore, our results demonstrate the diversity of isotopic constraints currently observable and interpretable for organic molecules.

58 GEOSCIENCES↗
DOE OSTI2026

Methyl formate oxidation kinetics up to 100 atm

Methyl formate (MF, CH3OCHO), the simplest ester, is a representative oxygenated fuel with high oxygen content, and low sooting tendency. However, its oxidation behavior under high-pressure and intermediate-temperature conditions remains insufficiently understood, especially where low-temperature peroxy radical chemistry, methanol chemistry, and pressure-dependent reaction pathways play a critical role. In this study, MF oxidation experiments were conducted in the Princeton supercritical-pressure jet-stirred reactor (SP-JSR) at 20 and 100 atm over the temperature range of 400–950 K under both fuel-lean and fuel-rich conditions. Based on the experimental results, an updated HP-Mech was developed by incorporating previous MF sub-mechanisms, expanded low-temperature peroxy pathways, and evaluated pressure-dependent decomposition kinetics. The newly updated HP-Mech shows greatly improved performance in predicting the onset temperature, the key intermediate species fractions, methanol formation, and the progression of MF oxidation across all the experimental conditions. Path flux analysis indicates that MF consumption at the onset stage is dominated by H-abstraction at the methyl site, forming CH2OCHO radicals that lead to the formation and isomerization of O2CH2OCHO, driving low-temperature chain propagation. Moreover, H-abstraction at the formate site forms CH3OCO radicals that preferentially decompose to CH3, initiating the methanol formation pathway linked to CH3O2 and HO2 chemistry. At the same time, HO2 formation is strongly coupled to MF oxidation through multiple MF-derived radical pathways. HCO originates from MF oxidation and acts as a key coupling species linking fuel consumption to HO2 buildup, especially under high-pressure and intermediate-temperature conditions. In addition to this dominant channel, supplementary HO2 formation pathways involving CH3, CH3O, CH2OH, and CH3O2 reacting with O2 further connect methanol chemistry and oxygenated radical chemistry to the HO2 pool, indicating the central role of HO2 in governing MF oxidation. Sensitivity analysis identifies MF with OH/HO2/CH3O2 reactions and the HO2/H2O2/OH sequence as the key factors controlling reactivity in the high-pressure and intermediate-temperature regime. MF directly reacts with OH/HO2/CH3O2 to consume the fuel and produce reactive radicals like CH2OCHO and CH3OCO that undergo subsequent oxidation pathways. Moreover, HO2 recombination suppresses oxidation at lower temperatures, while thermal decomposition of H2O2 accelerates OH production and promotes fuel consumption as temperature increases. The direct formation of active OH from HO2 radicals further completes the mechanism, improving its prediction especially during the oxidation onset stage.

Low-temperature Chemistry↗
DOE OSTI2024

Integrated multimodel analysis reveals achievable pathways toward reliable, 100% renewable electricity for Los Angeles

Climate change has prompted many communities to set targets for carbon-free power supplies, but they often lack data-driven strategies to achieve them. We present a comprehensive analysis of an entirely renewable electric power system that can maintain operating reliability and resource adequacy using detailed models of the city of Los Angeles power grid. In consultation with the operating utility, the Los Angeles Department of Water and Power (LADWP), and the local community, we develop four supply scenarios across three demand projections to analyze which types of infrastructure and operational changes would achieve reliable electricity at least cost. We find that a reliable, 100%-renewable power system yielding more than $1 billion annually in health and climate co-benefits is achievable. Solar can supply most future energy needs, while combustion turbines that use renewable, storable carbon-neutral fuels are key to maintaining reliability. This study provides a replicable methodology that other jurisdictions globally can follow.

14 SOLAR ENERGY↗
DOE OSTI2026

The interaction of acetonitrile with H-terminated and depassivated (100) diamond surfaces

Molecular adsorption on reactive semiconductor surfaces may enable novel surface functionalisation and atomically-precise dopant formation. In this work synchrotron-based x-ray photoelectron spectroscopy and near edge x-ray absorption spectroscopy are used to examine the interaction between acetonitrile and diamond (100) surfaces under ultrahigh vacuum (UHV) conditions. We observe two surface-bound nitrogen species on hydrogen terminated surfaces after thermal depassivation or following synchrotron radiation and subsequent exposure to acetonitrile, but find no evidence of nitrogen adsorption on the hydrogen-terminated diamond surface, at room temperature. Subsequent measurements explore the stability of the surface-bound nitrogen under various temperature conditions and with atmospheric exposure. While the nitrogen coverage achieved in this study is low, this study serves as a proof-of-concept demonstration of a UHV molecular dosing approach to selective nitrogen functionalisation of diamond surfaces as an alternative to plasma-based approaches. This development may be critical for proposed surface-based fabrication workflows using atomic placement of nitrogen-vacancy centres to create quantum devices.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Magnetoelastic transition and magnetocaloric effect in induction melted Fe 100-x Rh x bulk alloys with x = 50, 51

Magnetoelastic transitions (METs) in bulk in nearly equiatomic Fe-Rh alloys produced by arc melting may show poor reproducibility related to insufficient chemical homogeneity and presence of impurity phases in variable concentrations. To better understand the synthesis conditions that reliably yield bulk FeRh materials with reproducible MET characteristics, Fe 100-x Rh x alloys with x = 50, 50.5 and 51 at. % were prepared by induction melting and thermal annealing under identical conditions. The fabricated samples were cut into several slices, followed by characterization of METs in each of the slices using isothermal and isofield magnetization measurements, differential scanning calorimetry, and direct measurements of the magnetocaloric effect. All of the slices exhibit METs between the AFM and FM states, but the transitions are abrupt with nearly the same change of magnetization, ΔM, when x = 50.5 and 51, whereas for the x = 50 alloy the transition spreads over a wide temperature interval and ΔM may fluctuate by as much as 10 % from one specimen to another. A comparison of the magnetocaloric responses of x = 50 and 51 materials is presented. The clearly different effect of the magnetic field on the transition in both directions leads to significant differences in the reversibility and maximum values of the magnetic field-induced entropy and adiabatic temperature changes, as well as average hysteresis losses. In terms of reproducibility, our results suggest that induction melting is a more appropriate technique to prepare these binary alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrochemically active surface area controls HER activity for Fe x Ni 100–x films in alkaline electrolyte

We report the synthesis and electrocatalytic activity of Fe x Ni 100-x electrochemically deposited films were investigated. Films were evaluated for the hydrogen evolution reaction (HER) in alkaline media with respect to composition and electrochemically active surface area (ECSA). Results demonstrate that films of higher or equal Fe content had an ECSA tenfold greater than films with higher Ni. When normalized by geometric surface area, Fe 50 Ni 50 films required the lowest overpotential of -390 mV to reach a current density of -10 mA cm -2 . However, when normalized by the ECSA, intrinsic HER activity increases as Ni content increases. Tafel slope, ECSA, microscopy, and impedance spectroscopy analyses allow a decoupled analysis of surface area versus activity effects on overall measured HER activity. Furthermore, these analyses collectively demonstrate that the increase in electrocatalytic activity is attributed to the increase in ECSA and not to an enhancement in the intrinsic activity by Fe and Ni component interactions.

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

Stern layers on RuO2 (100) and (110) in electrolyte: Surface X-ray scattering studies

Electrochemical Stern layers are observed on the surfaces of RuO 2 single crystals in 0.1 M CsF electrolyte. The Stern layers formed at the interfaces of RuO 2 (110) and (100) are compared to the previously reported Stern layer on Pt (111) [Liu et al., J. Phys. Chem. Lett., 9 (2018) 1265]. While the Cs + density profiles at the potentials close to hydrogen evolution reactions are similar, the hydration layers intervening the surface and the Cs + layer are significantly denser on RuO 2 surfaces than that on Pt(111) surface, reflecting the oxygen termination of RuO 2 surfaces. The overall similarities between Stern layers on ruthenium surfaces and platinum surface suggest the universal presence of Stern layers in all well-defined solid-electrolyte interfaces.

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

Dopant adsorption as a function of bulk concentration at a near 42º (100) twist grain boundary in SrTiO3

The enrichment of grain boundaries with dopant atoms is of critical importance for the macroscopic physical properties of materials. In thermodynamic equilibrium the Gibbs adsorption isotherm relates grain boundary excess of dopant atoms, their chemical potential in the adjacent bulk, and the respective interface energy. This study has used bicrystals with a near 42º (100) twist grain boundary in SrTiO3 to demonstrate that different kinetic pathways of Fe dopant atom additions converge towards comparable grain boundary configurations. Despite differences in bulk chemical potentials remarkably similar grain boundary excess quantities were observed. The experimental results indicate the general experimental feasibility to establish quantitative relationships between variations of grain boundary energy, interfacial excess, and overall dopant concentration. Improved experimental counting statistics are needed to distinguish solute interface excess as a function of bulk chemical potential.

Hahn, William [University of California, Davis]↗
DOE OSTI2025

Roadmap to 100 GWDC: Scientific and supply chain challenges for CdTe photovoltaics

This roadmap highlights pathways to expand the CdTe module manufacturing capacity per year to 100 GW DC by 2030 by improving Te extraction from existing supply chains, minimizing Te usage in modules by leveraging thinner absorbers, and focusing research efforts in key areas to improve module efficiencies. Both scientific and supply chain innovations will be necessary to maintain the high compound annual growth rate of the CdTe photovoltaic (PV) industry and cement its role as a key technology for multi-TW-scale PV deployment.

14 SOLAR ENERGY↗
DOE OSTI2021

UV–Visible reflectance of common light reflectors and their degradation after an ionization dose up to 100 Mrad

We report light reflectors are widely used to enhance scintillation light collection. Their enhancement level depends on the reflector’s reflectance at the scintillator’s emission wavelength. We report UV–Visible reflectance spectra, relative to BaSO 4 , for several common reflectors. Also reported is their radiation hardness against an ionization dose up to 100 Mrad. The results of this investigation provide a reference for applications of these reflectors in a severe radiation environment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Measurements of a LYSO crystal array from threshold to 100 MeV

We report measurements of ten custom-made high-homogeneity LYSO crystals. The investigation is motivated by the need for a compact, high-resolution, and fast electromagnetic calorimeter for a new rare pion decay experiment. Each 2.5 x 2.5 x 18 cm 3 crystal was first characterized for general light yield properties and then its longitudinal response uniformity and energy resolution were measured using low-energy gamma sources. The ten crystals were assembled as an array and subjected to a 30–100 MeV positron beam with excellent momentum definition. The energy and timing resolutions were measured as a function of energy, and the spatial resolution was determined at 70 MeV. An additional measurement using monoenergetic 17.6 MeV gammas produced through a p-Li resonance was later made after the photosensors used in positron testing were improved. Here, as an example of the results, the energy resolution at 70 MeV of (1.52 ± 0.03) % is more than two times better than reported results using previous generation LYSO crystals.

Electromagnetic calorimeter↗
DOE OSTI2020

Insights into grain boundary energy structure-property relationships by examining computed [100] disorientation axis grain boundaries in Nickel

A study of 346 computed [100] disorientation axis grain boundaries provides insight into grain boundary energy structure-property relationships. The grain boundaries come from 6 coincidence site lattice misorientations at regularly spaced disorientation angles, and cover the full range of boundary plane orientations. The computed energy has clear trends in disorientation angle and boundary plane orientation. Here, the data are used to reexamine the 'special' attribute frequently applied to low Σ coincidence site lattice misorientations and low-angle boundaries and to assess the accuracy of a face-centered cubic grain boundary energy function.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Voltammetric Measurement of Rates and Energetics for Surface Methoxylation of Si(100) in Methanol with Dissolved Electron Acceptors Using Si Ultramicroelectrodes

The steady-state voltammetric responses of n-type Si(100) semiconductor ultramicroelectrodes (SUMEs) immersed in air- and water-free methanolic electrolytes have been measured. The response characteristics of these SUMEs in the absence of illumination were modeled and understood through a framework that describes the distribution of the applied potential across the semiconductor/electrolyte contact using four discrete regions: the semiconductor space charge, surface, Helmholtz, and diffuse layers. The latter region was described by the full Gouy–Chapman model. This framework afforded insight on how relevant parameters such as the semiconductor band edge potentials, the reorganization energies for charge transfer, the standard potential of redox species in solution, the density and energy of surface state populations, and the presence of an insulating (tunneling) layer individually and collectively dictate the observable current–potential responses. With this information, the methoxylation of Si surfaces was evaluated by analysis of the change in voltammetric responses during the course of prolonged immersion in methanol. Here, the electrochemical data were consistent with a surface methoxylation mechanism that depended on the standard potential of redox species dissolved in solution. Estimates of the enthalpies of adsorption as well as the potential-dependent rate constant for surface methoxylation were obtained. Collectively, these measurements supported the contention that the rates of Si surface reactions can be systematically tuned by exposure to dissolved outer-sphere electron acceptors. Moreover, the data represent the quantitative utility of voltammetry with SUMEs for the measurement of semiconductor/liquid contacts.

14 SOLAR ENERGY↗