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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Direct view at colossal permittivity in donor-acceptor (Nb, In) co-doped rutile TiO{sub 2}

Topical observations of colossal permittivity (CP) with low dielectric loss in donor-acceptor cations co-doped rutile TiO{sub 2} have opened up several possibilities in microelectronics and energy-storage devices. Yet, the precise origin of the CP behavior, knowledge of which is essential to empower the device integration suitably, is highly disputed in the literature. From spectromicroscopic approach besides dielectric measurements, we explore that microscopic electronic inhomogeneities along with the nano-scale phase boundaries and the low temperature polaronic relaxation are mostly responsible for such a dielectric behavior, rather than electron-pinned defect-dipoles/grain-boundary effects as usually proposed. Donor-acceptor co-doping results in a controlled carrier-hopping inevitably influencing the dielectric loss while invariably upholding the CP value.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Evolution of ferromagnetism in two-dimensional electron gas of LaTiO 3 /SrTiO 3

Understanding, creating, and manipulating spin polarization of two-dimensional electron gases at complex oxide interfaces present an experimental challenge. For example, despite almost a decade long research effort, the microscopic origin of ferromagnetism in LaAlO 3 /SrTiO 3 heterojunctions is still an open question. Here, by using a prototypical two-dimensional electron gas (2DEG) which emerges at the interface between band insulator SrTiO 3 and antiferromagnetic Mott insulator LaTiO 3 , the experiment reveals the evidence for magnetic phase separation in a hole-doped $\textbf{Ti}$ $d^1$ $\textbf{t}_{2_g}$ system, resulting in spin-polarized 2DEG. The details of electronic and magnetic properties of the 2DEG were investigated by temperature-dependent d.c. transport, angle-dependent X-ray photoemission spectroscopy, and temperature-dependent magnetoresistance. The observation of clear hysteresis in magnetotransport at low magnetic fields implies spin-polarization from magnetic islands in the hole rich LaTiO 3 near the interface. We present these findings to emphasize the role of magnetic instabilities in doped Mott insulators, thus providing another path for designing all-oxide structures relevant to spintronic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Analysis of combustion acoustic phenomena in compression–ignition engines using large eddy simulation

As computational capabilities continue to grow, exploring the limits of computational fluid dynamics to capture complex and elusive phenomena, which are otherwise difficult to study by experimental techniques, is one of the main targets for the research community. This paper presents a detailed analysis of the physical processes that lead to combustion noise emissions in internal combustion engines. In particular, diesel combustion in a compression-ignition (CI) engine is studied in order to understand the singular behavior of the in-cylinder flow field responsible for the acoustic emissions. The main objective is, therefore, to improve the understanding of the phenomena involved in CI engine noise using large eddy simulations. Several visualization methods are employed to investigate the connection between combustion behavior and its effects on the pressure field. In addition, proper orthogonal decomposition is used to analyze the modal energy distribution among all the acoustic modes. The results show that the acoustic signature is fundamentally conditioned by the intensity of the premixed combustion rather than by the pressure oscillations generated by turbulent fluctuations in the flame surface established during the diffusion stage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

SERS-based ssDNA composition analysis with inhomogeneous peak broadening and reservoir computing

Surface-enhanced Raman spectroscopy employed in conjunction with post-processing machine learning methods is a promising technique for effective data analysis, allowing one to enhance the molecular and chemical composition analysis of information rich DNA molecules. In this work, we report on a room temperature inhomogeneous broadening as a function of the increased adenine concentration and employ this feature to develop one-dimensional and two dimensional chemical composition classification models of 200 long single stranded DNA sequences. Afterwards, we develop a reservoir computing chemical composition classification scheme of the same molecules and demonstrate enhanced performance that does not rely on manual feature identification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Dark-field x-ray microscopy for 2D and 3D imaging of microstructural dynamics at the European x-ray free-electron laser

Dark field x-ray microscopy (DXFM) can visualize microstructural distortions in bulk crystals. Using the femtosecond x-ray pulses generated by x-ray free-electron lasers (XFELs), DFXM can achieve sub-μm spatial resolution and <100 fs time resolution simultaneously. In this paper, we demonstrate ultrafast DFXM measurements at the European XFEL to visualize an optically driven longitudinal strain wave propagating through a diamond single crystal. We also present two DFXM scanning modalities that are new to the XFEL sources: spatial 3D and 2D axial-strain scans with sub-μm spatial resolution. With this progress in XFEL-based DFXM, we discuss new opportunities to study multi-timescale spatiotemporal dynamics of microstructures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

An enrichment wall modeling framework for spectral element methods

In the present work, a first-of-its-kind enrichment wall-model is developed within the spectral element method (SEM) framework for large-eddy simulations (LES) of wall-bounded turbulent flows. The method augments the polynomial solution in the wall-adjacent elements with an analytical law-of-the-wall enrichment function representing the mean velocity near the wall. In the solution representation, this enrichment function captures the large gradients in the boundary layer, which allows the polynomial modes to represent the turbulent fluctuations. The enriched solution is able to resolve the shear stress at the wall without any modification to the no-slip wall boundary conditions, which allows for greater accuracy in the near-wall region compared to traditional methods. The enrichment wall modeling approach is implemented in a high-order SEM computational fluid dynamics solver, Nek5000, and its performance is assessed in turbulent channel flow wall-modeled LES for a range of Reynolds numbers. It is demonstrated that the enrichment wall-model improves solution accuracy on under-resolved near-wall grids as compared to traditional shear stress wall-models.

42 ENGINEERING↗
DOE OSTI2025

Transient plasma-detachment events induced by multiple gas puffs in ADITYA-U tokamak

Application of periodic short bursts of gas leads to periodic separation of the plasma column edge from the limiter in the Ohmically heated discharges of ADITYA-U tokamak. After every gas-puff, injecting around 10 17 –10 18 m −3 molecules of fuel gas in the edge of the plasma column, a significant reduction in plasma density, temperature, H α emission intensity and an increase in the H β /H α ratio is observed in the vicinity of the limiter radius for a certain time duration before these parameters regain their pre-gas puff values. A decline in the ion-flux to the limiter is also observed simultaneously. The global confinement of plasma also increases after each gas-puff. These observations, which repeat after each gas-injection, imply that the plasma–neutral interaction occurs further away from the limiters after the gas-injection and indicate a periodic plasma separation from the limiter surface. Further investigation revealed that the gas-injection modifies the radial and toroidal electric field, which may be playing a role in the separation of the plasma column from the limiter surface. It was further demonstrated by an electrode bias experiment in the absence of gas-injection that an application of an external radial electric field can result in obtaining a separated plasma state.

Physics - Plasma physics↗
DOE OSTI2012

Laser system for secondary cooling of {sup 87}Sr atoms

A laser system with a narrow generation line for secondary laser cooling of {sup 87}Sr atoms has been developed and investigated. It is planned to use ultracold {sup 87}Sr atoms loaded in an optical lattice in an optical frequency standard. To this end, a 689-nm semiconductor laser has been stabilised using an external reference ultrastable cavity with vibrational and temperature compensation near the critical point. The lasing spectral width was 80 Hz (averaging time 40 ms), and the frequency drift was at a level of 0.3 Hz s{sup -1}. Comparison of two independent laser systems yielded a minimum Allan deviation: 2 Multiplication-Sign 10{sup -14} for 300-s averaging. It is shown that this system satisfies all requirements necessary for secondary cooling of 87Sr atoms using the spectrally narrow {sup 1}S{sub 0} - {sup 3}P{sub 1} transition ({lambda} = 689 nm). (cooling of atoms)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Ultrastable laser system for spectroscopy of the {sup 1}S{sub 0}–{sup 3}P{sub 0} clock transition in Sr atoms

A laser system with a spectral linewidth less than 1 Hz for spectroscopy of the {sup 1}S{sub 0}–{sup 3}P{sub 0} clock transition in strontium atoms has been demonstrated. A semiconductor laser emitting at a wavelength of 698 nm was stabilised to an external high-finesse Fabry–Perot cavity with vibration and temperature compensation near the zero expansion point. After laser cooling to a temperature below 3 μK, {sup 88}Sr atoms were loaded into an optical lattice at a magic wavelength of 813 nm. The laser system was used to characterise the {sup 88}Sr clock transition by magnetically induced spectroscopy. The resonance spectral width was determined to be 130 ± 17 Hz, which corresponds to a quality factor of 3 × 10{sup 12}. (paper)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Nonlinear optical higher-order effects in an optical lattice clock

The development of optical frequency standards with a relative uncertainty of reproducing the time and frequency units at a level as low as 10{sup −17}–10{sup −18} calls for an unprecedented accuracy in estimating the role of higher orders of optical nonlinearity, caused by the influence of the optical lattice on the frequency shift of the ‘clock transition’. This paper presents a systematic calculation of the contributions of multipole nonlinear anharmonic effects to the error of clocks based on optical lattices for alkaline-earth-like Sr, Yb, and Hg atoms. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Operational compensation for higher order uncertainties in frequency standards of magnesium and calcium atoms in optical lattices

The possibilities and ways for operational tuning of optical lattice parameters, which make it possible to minimise the frequency-standard uncertainties caused by nonlinear, nondipole, and anharmonic effects of interaction of magnesium and calcium atoms with the optical lattice field of a magic wavelength, have been investigated. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Miniature quantum frequency standard based on the phenomenon of coherent population trapping in vapours of {sup 87}Rb atoms

We report the results of the development and production of a quantum frequency standard (QFS) based on the coherent population trapping (CPT) resonance observed on the D{sub 1} absorption line of {sup 87}Rb atoms. The effect of various physical factors on the QFS frequency is studied, and the optimal physical parameters of the device to attain the best frequency stability are determined. The measured relative frequency instability (Allan deviation) is ∼9 × 10{sup −12} for the averaging time of 1 s, 3 ×10{sup −13} for 1000 s, and 1.5 ×10{sup −12} for 24 hours. For a volume of 60 cm{sup 3}, the power consumption of the entire device is 300 mW. The designed QFS can be used in a new-generation satellite navigation systems with increased accuracy and reliability, as well as for solving a number of other problems of science and technology. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Eigenvector centrality for characterization of protein allosteric pathways

Determining the principal energy-transfer pathways responsible for allosteric communication in biomolecules remains challenging, partially due to the intrinsic complexity of the systems and the lack of effective characterization methods. In this work, we introduce the eigenvector centrality metric based on mutual information to elucidate allosteric mechanisms that regulate enzymatic activity. Moreover, we propose a strategy to characterize the range of correlations that underlie the allosteric processes. We use the V-type allosteric enzyme imidazole glycerol phosphate synthase (IGPS) to test the proposed methodology. The eigenvector centrality method identifies key amino acid residues of IGPS with high susceptibility to effector binding. The findings are validated by solution NMR measurements yielding important biological insights, including direct experimental evidence for interdomain motion, the central role played by helix h α 1 , and the short-range nature of correlations responsible for the allosteric mechanism. Beyond insights on IGPS allosteric pathways and the nature of residues that could be targeted by therapeutic drugs or site-directed mutagenesis, the reported findings demonstrate the eigenvector centrality analysis as a general cost-effective methodology to gain fundamental understanding of allosteric mechanisms at the molecular level.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Interfacial charge-transfer Mott state in iridate–nickelate superlattices

We investigate S r I r O 3 / L a N i O 3 superlattices in which we observe a full electron transfer at the interface from Ir to Ni, triggering a massive structural and electronic reconstruction. Through experimental characterization and first-principles calculations, we determine that a large crystal field splitting from the distorted interfacial I r O 6 octahedra surprisingly dominates over the spin–orbit coupling and together with the Hund’s coupling results in the high-spin (S = 1) configurations on both the Ir and Ni sites. Lastly, this demonstrates the power of interfacial charge transfer in coupling lattice, charge, orbital, and spin degrees of freedom, opening fresh avenues of investigation of quantum states in oxide superlattices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Plant ecological genomics at the limits of life in the Atacama Desert

The Atacama Desert in Chile—hyperarid and with high–ultraviolet irradiance levels—is one of the harshest environments on Earth. Yet, dozens of species grow there, including Atacama-endemic plants. Herein, we establish the Talabre–Lejía transect (TLT) in the Atacama as an unparalleled natural laboratory to study plant adaptation to extreme environmental conditions. We characterized climate, soil, plant, and soil–microbe diversity at 22 sites (every 100 m of altitude) along the TLT over a 10-y period. We quantified drought, nutrient deficiencies, large diurnal temperature oscillations, and pH gradients that define three distinct vegetational belts along the altitudinal cline. Further, we deep-sequenced transcriptomes of 32 dominant plant species spanning the major plant clades, and assessed soil microbes by metabarcoding sequencing. The top-expressed genes in the 32 Atacama species are enriched in stress responses, metabolism, and energy production. Moreover, their root-associated soils are enriched in growth-promoting bacteria, including nitrogen fixers. To identify genes associated with plant adaptation to harsh environments, we compared 32 Atacama species with the 32 closest sequenced species, comprising 70 taxa and 1,686,950 proteins. To perform phylogenomic reconstruction, we concatenated 15,972 ortholog groups into a supermatrix of 8,599,764 amino acids. Using two codon-based methods, we identified 265 candidate positively selected genes (PSGs) in the Atacama plants, 64% of which are located in Pfam domains, supporting their functional relevance. For 59/184 PSGs with an Arabidopsis ortholog, we uncovered functional evidence linking them to plant resilience. As some Atacama plants are closely related to staple crops, these candidate PSGs are a “genetic goldmine” to engineer crop resilience to face climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A unified understanding of minimum lattice thermal conductivity

Here, we propose a first-principles model of minimum lattice thermal conductivity ($κ^{min}_L$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic compounds and find a universal behavior of $κ^{min}_L$ in crystals in the high-temperature limit: The isotropically averaged $κ^{min}_L$ is independent of structural complexity and bounded within a range from ~0.1 to ~2.6 W/(m K), in striking contrast to the conventional phonon gas model which predicts no lower bound. We unveil the underlying physics by showing that for a given parent compound, $κ^{min}_L$ is bounded from below by a value that is approximately insensitive to disorder, but the relative importance of different heat transport channels (phonon gas versus diffuson) depends strongly on the degree of disorder. Moreover, we propose that the diffuson-dominated $κ^{min}_L$ in complex and disordered compounds might be effectively approximated by the phonon gas model for an ordered compound by averaging out disorder and applying phonon unfolding. With these insights, we further bridge the knowledge gap between our model and the well-known Cahill–Watson–Pohl (CWP) model, rationalizing the successes and limitations of the CWP model in the absence of heat transfer mediated by diffusons. Finally, we construct graph network and random forest machine learning models to extend our predictions to all compounds within the Inorganic Crystal Structure Database (ICSD), which were validated against thermoelectric materials possessing experimentally measured ultralow κ L . Our work offers a unified understanding of $κ^{min}_L$, which can guide the rational engineering of materials to achieve .

42 ENGINEERING↗
DOE OSTI2025

Morphogenesis of spin cycloids in a noncollinear antiferromagnet

Pattern formation in spin systems with continuous-rotational symmetry (CRS) provides a powerful platform to study emergent complex magnetic phases and topological defects in condensed-matter physics. However, its understanding and correlation with unconventional magnetic order along with high-resolution nanoscale imaging are challenging. Here, we employ scanning nitrogen vacancy (NV) magnetometry to unveil the morphogenesis of spin cycloids at both the local and global scales within a single ferroelectric domain of (111)-oriented BiFeO 3 , which is a noncollinear antiferromagnet, resulting in formation of a glassy labyrinthine pattern. We find that the domains of locally oriented cycloids are interconnected by an array of topological defects and exhibit isotropic energy landscape predicted by first-principles calculations. We propose that the CRS of spin-cycloid propagation directions within the (111) drives the formation of the labyrinthine pattern and the associated topological defects such as antiferromagnetic skyrmions. Unexpectedly, reversing the as-grown ferroelectric polarization from [$\overline{1}$ $\overline{1}$ $\overline{1}$] to [111] produces a noncycloidal NV image contrast which ¯ could be attributed to either the emergence of a uniformly magnetized state or a reversal of the cycloid polarity. These findings highlight that (111)-oriented BiFeO 3 is not only important for studying the fascinating subject of pattern formation but could also be utilized as an ideal platform for integrating novel topological defects in the field of antiferromagnetic spintronics.

magnetoelectric↗
DOE OSTI2012

Structural Basis for Hormone Recognition by the Human CRFR2[alpha] G Protein-coupled Receptor

The mammalian corticotropin releasing factor (CRF)/urocortin (Ucn) peptide hormones include four structurally similar peptides, CRF, Ucn1, Ucn2, and Ucn3, that regulate stress responses, metabolism, and cardiovascular function by activating either of two related class B G protein-coupled receptors, CRFR1 and CRFR2. CRF and Ucn1 activate both receptors, whereas Ucn2 and Ucn3 are CRFR2-selective. The molecular basis for selectivity is unclear. Here, we show that the purified N-terminal extracellular domains (ECDs) of human CRFR1 and the CRFR2{alpha} isoform are sufficient to discriminate the peptides, and we present three crystal structures of the CRFR2{alpha} ECD bound to each of the Ucn peptides. The CRFR2{alpha} ECD forms the same fold observed for the CRFR1 and mouse CRFR2{beta} ECDs but contains a unique N-terminal {alpha}-helix formed by its pseudo signal peptide. The CRFR2{alpha} ECD peptide-binding site architecture is similar to that of CRFR1, and binding of the {alpha}-helical Ucn peptides closely resembles CRF binding to CRFR1. Comparing the electrostatic surface potentials of the ECDs suggests a charge compatibility mechanism for ligand discrimination involving a single amino acid difference in the receptors (CRFR1 Glu104/CRFR2{alpha} Pro-100) at a site proximate to peptide residue 35 (Arg in CRF/Ucn1, Ala in Ucn2/3). CRFR1 Glu-104 acts as a selectivity filter preventing Ucn2/3 binding because the nonpolar Ala-35 is incompatible with the negatively charged Glu-104. The structures explain the mechanisms of ligand recognition and discrimination and provide a molecular template for the rational design of therapeutic agents selectively targeting these receptors.

59 BASIC BIOLOGICAL SCIENCES↗