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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Energetics at the Surface: Direct Optical Mapping of Core and Surface Electronic Structure in CdSe Quantum Dots Using Broadband Electronic Sum Frequency Generation Microspectroscopy

Understanding and controlling the electronic structure of nanomaterials is the key to tailoring their use in a wide range of practical applications. Despite this need, many important electronic states are invisible to conventional optical measurements and are typically identified indirectly based on their inferred impact on luminescence properties. This is especially common and important in the study of nanomaterial surfaces and their associated defects. Surface trap states play a crucial role in photophysical processes yet remain remarkably poorly understood. In this work we demonstrate for the first time that broadband electronic sum frequency generation (eSFG) microspectroscopy can directly map the optically bright and dark states of nanoparticles, including the elusive below gap states. This new approach is applied to model cadmium selenide (CdSe) quantum dots (QDs), where the energies of surface trap states have eluded direct optical characterization for decades. Our eSFG measurements show clear signatures of electronic transitions both above the band gap, which we assign to previously reported one- and two-photon transitions associated with the CdSe core, as well as broad spectral signatures below the band gap that are attributed to surface states. In addition to the core states, this analysis reveals two distinct distributions of below gap states, providing the first direct optical measurement of both shallow and deep surface states on this system. Lastly, chemical modification of the surfaces via oxidation results in the relative increase in the signals originating from the surface states. Overall, our eSFG experiments provide an avenue to directly map the entirety of the QD core and surface electronic structure, which is expected to open up opportunities to study how these materials are grown in situ and how surface states can be controlled to tune functionality.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Evidence for an Electronic State at the Interface between the SnO 2 Core and the TiO 2 Shell in Mesoporous SnO 2 /TiO 2 Thin Films

A comparative spectroelectrochemical study of micron thick mesoporous thin films composed of TiO 2 and SnO 2 nanocrystallites was undertaken to identify the location and identity of electronic state(s) in core/shell SnO 2 /TiO 2 films that have emerging applications in energy science. The mesoporous TiO 2 and SnO 2 films were synthesized by sol–gel techniques, and the core/shell material was created by atomic layer deposition of a TiO 2 shell on a SnO 2 core. Electrochemical reduction of these materials in aqueous electrolytes resulted in a blue shift of the fundamental VB → CB absorbance as well as a broad absorbance across the visible region. For SnO 2 , three unique spectra were required to model the potential dependent data while only one unique spectrum was needed to model the corresponding data for SnO 2 /TiO 2 and TiO 2 . Significantly, standard addition of the spectra measured for SnO 2 and TiO 2 did not model that for SnO 2 /TiO 2 . In other words, upon reduction of SnO 2 /TiO 2 there was no spectroscopic evidence for electrons residing in the SnO 2 core or in the TiO 2 shell. Instead, the appearance of a single potential-independent absorption spectrum was observed and attributed to electrons present within an interfacial region between the core and the shell. The charge extraction technique was used to determine that the density of SnO 2 /TiO 2 states was more similar to that of TiO 2 than SnO 2 . The potential onset followed the trend SnO 2 /TiO 2 > SnO 2 > TiO 2 , with TiO 2 closest to the vacuum level and SnO 2 /TiO 2 the furthest away. The implications of these results for solar energy conversion are discussed.

14 SOLAR ENERGY↗
DOE OSTI2019

Promoting Noncovalent Intermolecular Interactions Using a C 60 Core Particle in Aqueous PC60s-Covered Colloids for Ultraefficient Photoinduced Particle Activity

We report that noncovalent intermolecular interactions in nanomaterials, such as van der Waals effects, allow adjustment of the nanoscopic size of compounds and their conformation in molecular crystal regimes. These strong interactions permit small particle sizes to be maintained as the crystals grow. In particular, these effects can be leveraged in the confined/reinforcing phase of molecules. With this in mind, we used C 60 molecules as a core particle in single-PC60 surfactant-covered colloid in a water-processable system. Compared with our previous results based on a PC 61 BM core-PC60 shell particle, the PC60-C 60 colloid had a considerably smaller spherical structure due to the increased intermolecular interactions between C 60 (fullerene) molecules. Interestingly, the conformation of C 60 aggregates was altered depending on the mixed solvents and their volume fraction in the organic phase, which strongly affected the structural properties of the PC60-C 60 colloids. The particle facilitated strong interactions with a p-type core sphere when it was introduced as the shell part of a p-n heterojunction particle. This direct interaction provided effective electronic communication between p- and n-type particles, resulting in ultraefficient photonic properties, particularly in charge separation in aqueous heterostructured colloids. Lastly, this enabled the development of an extremely efficient photovoltaic device with a 6.74% efficiency, which could provide the basis for creating high-performance water-processable solar cells based on p-n heterostructured NPs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Controlling Pt Crystal Defects on the Surface of Ni–Pt Core–Shell Nanoparticles for Active and Stable Electrocatalysts for Oxygen Reduction

A strategy of direct growth of Pt on Ni was used to create and control Pt crystal defects on the surface of Ni–Pt core–shell nanoparticles. The control over the types of defects was easily achieved by changing the surfactant system. Here, in this work, two types of crystal defects have been introduced into Ni–Pt core–shell nanoparticles: polycrystalline shells with multiple grain boundaries and step-edge shells with undercoordinated atoms at corners and steps. We show that the step-edge shell has a higher specific activity for the oxygen reduction reaction (ORR), while the thinner polycrystalline shell results in a higher activity per mass and stability. Our results suggest that Ni–Pt core–shell nanoparticles with a thin Pt shell that have high density of crystal defect should be targeted for high performance ORR catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic Interactions in Substitutional Core-Doped Graphene Nanoribbons

The design of a spin imbalance within the crystallographic unit cell of bottom-up engineered 1D graphene nanoribbons (GNRs) gives rise to nonzero magnetic moments within each cell. Here, we demonstrate the bottom-up assembly and spectroscopic characterization of a one-dimensional Kondo spin chain formed by a chevron-type GNR (cGNR) physisorbed on Au(111). Substitutional nitrogen core doping introduces a pair of low-lying occupied states per monomer within the semiconducting gap of cGNRs. Charging resulting from the interaction with the gold substrate quenches one electronic state for each monomer, leaving behind a 1D chain of radical cations commensurate with the unit cell of the ribbon. In this work, scanning tunneling microscopy (STM) and spectroscopy (STS) reveal the signature of a Kondo resonance emerging from the interaction of $\textit{S}$ = 1/2 spin centers in each monomer core with itinerant electrons in the Au substrate. STM tip lift-off experiments locally reduce the effective screening of the unpaired radical cation being lifted, revealing a robust exchange coupling between neighboring spin centers. First-principles DFT-LSDA calculations support the presence of magnetic moments in the core of this GNR when it is placed on Au.

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

Spin Transitions and Compressibility of ε-Fe 7 N 3 and γ'-Fe 4 N: Implications for Iron Alloys in Terrestrial Planet Cores

Iron nitrides are possible constituents of the cores of Earth and other terrestrial planets. Pressure-induced magnetic changes in iron nitrides and effects on compressibility remain poorly understood. In this work, we report synchrotron X-ray emission spectroscopy (XES) and X-ray diffraction (XRD) results for ε-Fe 7 N 3 and γ'-Fe 4 N up to 60 GPa at 300 K. The XES spectra reveal completion of high- to low-spin transition in ε-Fe 7 N 3 and γ'-Fe 4 N at 43 and 34 GPa, respectively. The completion of the spin transition induces stiffening in bulk modulus of ε-Fe 7 N 3 by 22% at ~40 GPa, but has no resolvable effect on the compression behavior of γ'-Fe 4 N. Fitting pressure-volume data to the Birch-Murnaghan equation of state yields V 0 = 83.29 ± 0.03 (Å 3 ), K 0 = 232 ± 9 GPa, K 0 ' = 4.1 ± 0.5 for nonmagnetic ε-Fe 7 N 3 above the spin transition completion pressure, and V 0 = 54.82 ± 0.02 (Å 3 ), K 0 = 152 ± 2 GPa, K 0 ' = 4.0 ± 0.1 for γ'-Fe 4 N over the studied pressure range. By reexamining evidence for spin transition and effects on compressibility of other candidate components of terrestrial planet cores, Fe 3 S, Fe 3 P, Fe 7 C 3 , and Fe 3 C based on previous XES and XRD measurements, we located the completion of high- to low-spin transition at ~67, 38, 50, and 30 GPa at 300 K, respectively. The completion of spin transitions of Fe 3 S, Fe 3 P, and Fe 3 C induces elastic stiffening, whereas that of Fe 7 C 3 induces elastic softening. Changes in compressibility at completion of spin transitions in iron-light element alloys may influence the properties of Earth's and planetary cores.

58 GEOSCIENCES↗
DOE OSTI2020

Temperature Trends in the Northwestern Tibetan Plateau Constrained by Ice Core Water Isotopes Over the Past 7,000 Years

Abstract The reasons for the Holocene temperature conundrum, known as the inconsistency between the reconstructed cooling and the inferred warming simulations during the Holocene, remain unclear. Temperature reconstructions from the Tibetan Plateau (TP) provide important insights for understanding the Holocene temperature conundrum due to enhanced sensitivity to climate at high altitudes. Given the significant positive correlation between air temperature and δ 18 O in precipitation over the northern TP, the stable isotopic records of ice cores recovered from this area are widely used for paleotemperature reconstruction. Here we present a new high‐resolution δ 18 O record from the Chongce ice cores to bedrock, dated back to 7 ka BP by the accelerator mass spectrometry (AMS) 14 C dating technique. Our reconstructed temperature record shows a long‐term warming trend until ~2 ka BP, followed by an abrupt change to a relatively cool period until the start of the industrial‐era warming. This record challenges the widely recognized Holocene reconstruction from the neighboring Guliya ice core. It is also different from many previous temperature reconstructions, most of which have summer biases and show a long‐term cooling trend over the past two millennia. In addition, our record shows that temperatures during the recent decades are almost the highest during the past 7 ka BP, highlighting the unusual warming forced by anthropogenic greenhouse gases.

Pang, Hongxi↗
DOE OSTI2023

Hydrogen and Silicon Effects on Hexagonal Close Packed Fe Alloys at High Pressures: Implications for the Composition of Earth's Inner Core

Hexagonal close-packed (hcp) structured Fe-Ni alloy is believed to be the dominant phase in the Earth's inner core. This phase is expected to contain 4%–5% light elements, such as Si and H. While the effects of individual light element candidates on the equation of state (EoS) of the hcp Fe metal have been studied, their combined effects remain largely unexplored. Here, in this study, we report the equations of state for two hcp-structured Fe-Si-H alloys, namely Fe 0.83 Si 0.17 H 0.07 and Fe 0.83 Si 0.17 H 0.46 , using synchrotron X-ray diffraction measurements up to 125 GPa at 300 K. These alloys were synthesized by cold compression of Fe-9wt%Si in either pure H 2 or Ar-H 2 mixture medium in diamond-anvil cells. The volume increase caused by a H atom in hcp Fe-Si-H alloys is approximately eight times greater than that by a Si atom. We used the improved data set to develop a composition-dependent EoS that covers a wide range of compositions. Our calculated density and bulk sound velocity of hcp Fe-Si-H alloys suggest a large trade-off between Si and H contents in fitting the seismic properties of the inner core. Combining our new EoS with geophysical and geochemical constraints, we propose 1.6–3 wt% Si and 0.15–0.6 wt% H in the Earth's inner core.

58 GEOSCIENCES↗
DOE OSTI2024

Liquid Structure of Iron and Iron–Nitrogen–Carbon Alloys Within the Cores of Small Terrestrial Bodies

Abstract Nitrogen has been proposed to be stored within planetary cores, but its effects on the structure and density of molten Fe–alloys have not been explored experimentally. Using energy‐dispersive X‐ray diffraction, we determined the structure of Fe–N(–C) liquids at core conditions (1–7 GPa and 1700–1900°C) within a Paris‐Edinburgh press. Variation of N up to 7 wt.% and C up to 1.5 wt.% results in near‐linear changes in Fe–Fe atom distances and structure factor with increasing light element content. We did not observe a significant pressure‐driven structural transition in Fe–N(–C) liquids. We model the expansion of the Fe–Fe bonds using a modified Birch‐Murnaghan equation of state. With this model, we demonstrate that N or C contamination could lead to an overestimation of the Fe–Fe distances of pure Fe. We observe that the incorporation of 1 wt.% N or C into Fe results in a change in Fe–Fe distances that is twice as significant as the effect of 1 GPa. By approximating the change in volume, we infer that N and C incorporated in liquid iron could contribute to the density deficit observed in the cores of terrestrial bodies.

Pease, Allison [Department of Earth and Environmen↗
DOE OSTI2025

Eocene-Oligocene Metamorphism, Fluid Flow and Deformation in the Ruby Mountains-East Humboldt Range Metamorphic Core Complex

Metamorphic core complexes are ubiquitous in collapsed orogens globally and play a primary role in crustal exhumation. Here, we investigate the metamorphic history of the Ruby Mountains-East Humboldt Range metamorphic core complex, Nevada, using petrochronology to understand how magmatism, metamorphism and deformation interact to modulate crustal rheology, and the timing of exhumation within the Sevier orogenic belt. Field study, microstructural analysis, thermobarometry and laser ablation split-stream monazite, titanite and allanite petrochronology of the mylonitic footwall were integrated to elucidate the pressure-temperature-time (P-T-t) evolution. Major-, trace-element and quartz-in-garnet thermobarometry show peak metamorphism occurred at 5.5–6 kbar and 600–650°C across the study area. Monazite and titanite U-(Th)-Pb petrochronology constrain this episode of metamorphism to 88–81 Ma with the structurally deepest samples yielding dates down to ca. 71 Ma. The preservation of peak metamorphic mineral assemblages indicates these rocks remained at near-peak temperature conditions into the Cenozoic. Cenozoic metamorphism occurred during a punctuated episode contemporaneous with the Great Basin ignimbrite flare up. All samples show a distinct 39–37 Ma population of monazite, titanite and allanite dates that correlate with the emplacement of quartz diorite and gabbro intrusions throughout the footwall. Accessory phases contain zoning textures in backscattered electron images that are consistent with fluid-mediated dissolution-reprecipitation reactions. The U-(Th)-Pb analyses from these zones yield 39–27 Ma dates interpreted as the timing of fluid flow. The results of this study elucidate the integrated importance of magmatism, melting and fluid flow in driving the coupled evolution of Late Cretaceous metamorphism within the Sevier hinterland and the subsequent Cenozoic metamorphic core complex development that exhumed the middle crust.

58 GEOSCIENCES↗
DOE OSTI2019

Assembly and seasonality of core phyllosphere microbiota on perennial biofuel crops

Abstract Perennial grasses are promising feedstocks for biofuel production, with potential for leveraging their native microbiomes to increase their productivity and resilience to environmental stress. Here, we characterize the 16S rRNA gene diversity and seasonal assembly of bacterial and archaeal microbiomes of two perennial cellulosic feedstocks, switchgrass ( Panicum virgatum L.) and miscanthus ( Miscanthus x giganteus ). We sample leaves and soil every three weeks from pre-emergence through senescence for two consecutive switchgrass growing seasons and one miscanthus season, and identify core leaf taxa based on occupancy. Virtually all leaf taxa are also detected in soil; source-sink modeling shows non-random, ecological filtering by the leaf, suggesting that soil is an important reservoir of phyllosphere diversity. Core leaf taxa include early, mid, and late season groups that were consistent across years and crops. This consistency in leaf microbiome dynamics and core members is promising for microbiome manipulation or management to support crop production.

09 BIOMASS FUELS↗
DOE OSTI2021

Integration of full divertor detachment with improved core confinement for tokamak fusion plasmas

Divertor detachment offers a promising solution to the challenge of plasma-wall interactions for steady-state operation of fusion reactors. Here, we demonstrate the excellent compatibility of actively controlled full divertor detachment with a high-performance (β N ~ 3, H 98 ~ 1.5) core plasma, using high-β p (poloidal beta, β p > 2) scenario characterized by a sustained core internal transport barrier (ITB) and a modest edge transport barrier (ETB) in DIII-D tokamak. The high-β p high-confinement scenario facilitates divertor detachment which, in turn, promotes the development of an even stronger ITB at large radius with a weaker ETB. This self-organized synergy between ITB and ETB, leads to a net gain in energy confinement, in contrast to the net confinement loss caused by divertor detachment in standard H-modes. These results show the potential of integrating excellent core plasma performance with an efficient divertor solution, an essential step towards steady-state operation of reactor-grade plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Evidence for quark-matter cores in massive neutron stars

The theory governing the strong nuclear force—quantum chromodynamics—predicts that at sufficiently high energy densities, hadronic nuclear matter undergoes a deconfinement transition to a new phase of quarks and gluons. Although this has been observed in ultrarelativistic heavy-ion collisions, it is currently an open question whether quark matter exists inside neutron stars. By combining astrophysical observations and theoretical ab initio calculations in a model-independent way, we find that the inferred properties of matter in the cores of neutron stars with mass corresponding to 1.4 solar masses (M ⊙ ) are compatible with nuclear model calculations. However, the matter in the interior of maximally massive stable neutron stars exhibits characteristics of the deconfined phase, which we interpret as evidence for the presence of quark-matter cores. For the heaviest reliably observed neutron stars with mass M ≈ 2M ⊙ , the presence of quark matter is found to be linked to the behaviour of the speed of sound cs in strongly interacting matter. If the conformal bound ${c}_{\rm{s}}^{2}\le 1/3$ is not strongly violated, massive neutron stars are predicted to have sizable quark-matter cores. This finding has important implications for the phenomenology of neutron stars and affects the dynamics of neutron star mergers with at least one sufficiently massive participant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

AI-based design of a nuclear reactor core

The authors developed an artificial intelligence (AI)-based algorithm for the design and optimization of a nuclear reactor core based on a flexible geometry and demonstrated a 3× improvement in the selected performance metric: temperature peaking factor. The rapid development of advanced, and specifically, additive manufacturing (3-D printing) and its introduction into advanced nuclear core design through the Transformational Challenge Reactor program have presented the opportunity to explore the arbitrary geometry design of nuclear-heated structures. The primary challenge is that the arbitrary geometry design space is vast and requires the computational evaluation of many candidate designs, and the multiphysics simulation of nuclear systems is very time-intensive. Therefore, the authors developed a machine learning-based multiphysics emulator and evaluated thousands of candidate geometries on Summit, Oak Ridge National Laboratory’s leadership class supercomputer. The results presented in this work demonstrate temperature distribution smoothing in a nuclear reactor core through the manipulation of the geometry, which is traditionally achieved in light water reactors through variable assembly loading in the axial direction and fuel shuffling during refueling in the radial direction. The conclusions discuss the future implications for nuclear systems design with arbitrary geometry and the potential for AI-based autonomous design algorithms.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Low energy electron attenuation lengths in core–shell nanoparticles

Here, a velocity map imaging spectrometer is used to measure photoemission from free core–shell nanoparticles, where a salt core is coated with a liquid hydrocarbon shell (i.e. squalane). By varying the radial thickness of the hydrocarbon shell, electron attenuation lengths (EALs) are determined by measuring the decay in photoemission intensity from the salt core. In squalane, electrons with kinetic energy (KE) above 2 eV are found to have EALs of 3–5 nm, whereas electrons with smaller KE (<2 eV) have significantly larger EALs of >15 nm. These results (in the context of other energy-resolved EAL measurements) suggest that the energy dependent behavior of low energy electrons is similar in dielectrics when KE > 2 eV. At this energy the EALs do not appear to exhibit strong energy dependence. However, at very low KE (<2 eV), the EALs diverge and appear to be extremely material dependent.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Magnetoelastoelectric coupling in core-shell nanoparticles enabling directional and mode-selective magnetic control of THz beam propagation

Magnetoelastoelectric coupling in an engineered biphasic multiferroic nanocomposite enables a novel magnetic field direction-defined propagation control of terahertz (THz) waves. These core–shell nanoparticles are comprised of a ferromagnetic cobalt ferrite core and a ferroelectric barium titanate shell. Furthermore, an assembly of these nanoparticles, when operated in external magnetic fields, exhibits a controllable amplitude modulation when the magnetic field is applied antiparallel to the THz wave propagation direction; yet the same assembly displays an additional phase modulation when the magnetic field is applied along the propagation direction. And while field-induced magnetostriction of the core leads to amplitude modulation, phase modulation is a result of stress-mediated piezoelectricity of the outer ferroelectric shell.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stability of push–pull small molecule donors for organic photovoltaics: spectroscopic degradation of acceptor endcaps on benzo[1,2- b :4,5- b &prime;]dithiophene cores

High efficiency organic photovoltaic devices have relied on the development of new donor and acceptor materials to optimize opto-electronic properties, promote free carrier generation, and suppress recombination losses. With single junction efficiencies exceeding 15%, materials development must now target long-term stability. This work focuses on the photobleaching dynamics and degradation chemistries of a class of small molecule donors inspired by benzodithiophene terthiophene cores (BDT-3T) with rhodanine endcaps, which have demonstrated 9% efficiency in single junction devices and >11% in ternary cells. Density functional theory was used to design three additional molecules with similar synthetic pathways and opto-electronic properties by simply changing the electron accepting endcap to benzothiazoleacetonitrile, pyrazolone, or barbituric acid functional groups. This new class of semiconductors with equivalent redox properties enables systematic investigation into photobleaching dynamics under white light illumination in air. Degradation chemistries are assessed via unique spectroscopic signatures for the BDT-3T cores and the endcaps using photoelectron spectroscopies. We show that the pyrazolone undergoes significant degradation due to ring opening, resulting in complete bleaching of the chromophore. The barbituric and rhodanine endcap molecules have moderate stability, while the benzothiazoleacetonitrile group produces the most stable chromophore despite undergoing some oxidative degradation. Collectively, our results suggest the following: (i) degradation is not just dependent on redox properties; (ii) core group stability is not independent of the endcap choice; and (iii) future design of high efficiency materials must consider both photo and chemical stability of the molecule as a whole, not just individual donor or acceptor building blocks.

14 SOLAR ENERGY↗
DOE OSTI2021

Explorations of the nonheme high-valent iron-oxo landscape: crystal structure of a synthetic complex with an [Fe IV 2 (μ-O) 2 ] diamond core relevant to the chemistry of sMMOH

Methanotrophic bacteria utilize methane monooxygenase (MMO) to carry out the first step in metabolizing methane. The soluble enzymes employ a hydroxylase component (sMMOH) with a nonheme diiron active site that activates O 2 and generates a powerful oxidant capable of converting methane to methanol. It is proposed that the diiron(II) center in the reduced enzyme reacts with O 2 to generate a diferric-peroxo intermediate called P that then undergoes O–O cleavage to convert into a diiron(IV) derivative called Q, which carries out methane hydroxylation. Most (but not all) of the spectroscopic data of Q accumulated by various groups to date favor the presence of an Fe IV 2 (μ-O) 2 unit with a diamond core. The Que lab has had a long-term interest in making synthetic analogs of iron enzyme intermediates. To this end, the first crystal structure of a complex with a Fe III Fe IV (μ-O) 2 diamond core was reported in 1999, which exhibited an Fe∙∙∙Fe distance of 2.683(1) Å. Now more than 20 years later, a complex with an Fe IV 2 (μ-O) 2 diamond core has been synthesized in sufficient purity to allow diffraction-quality crystals to be grown. Finally, its crystal structure has been solved, revealing an Fe∙∙∙Fe distance of 2.711(4) Å for comparison with structural data for related complexes with lower iron oxidation states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗