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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Grand-scale Atmospheric Imaging Apparatus (GAIA) and Wind LiDAR Multi-scale Measurements in the Atmospheric Surface Layer

Understanding the organization and dynamics of turbulence structures in the atmospheric surface layer (ASL) is important for fundamental and applied research in different fields, including weather prediction, snow settling, particle and pollutant transport, and wind energy. The main challenges associated with probing and modeling turbulence in the ASL are: i) the broad range of turbulent scales associated with the different eddies present in high Reynolds-number boundary layers ranging from the viscous scale ($\mathcal{O}$(mm)) up to large energy-containing structures ($\mathcal{O}$(km)); ii) the non-stationarity of the wind conditions and the variability associated with the daily cycle of the atmospheric stability; iii) the interactions among eddies of different sizes populating different layers of the ASL, which contribute to momentum, energy, and scalar turbulent fluxes. Creative and innovative measurement techniques are required to probe near-surface turbulence by generating spatio-temporally-resolved data in the proximity of the ground and, at the same time, covering the entire ASL height with large enough streamwise extent to characterize the dynamics of larger eddies evolving aloft. To this aim, the U.S. National Science Foundation sponsored the development of the Grand-scale Atmospheric Imaging Apparatus (GAIA) enabling super-large snow particle image velocimetry (SLPIV) in the near-surface region of the ASL. This inaugural version of GAIA provides a comprehensive measuring system by coupling SLPIV and two scanning Doppler LiDARs to probe the ASL at an unprecedented resolution. A field campaign performed in 2021–2022 and its preliminary results are presented herein elucidating new research opportunities enabled by the GAIA measuring system.

17 WIND ENERGY↗
DOE OSTI2020

Structural features of solid-solid phase transitions and lattice dynamics in U 3 O 8

Triuranium octoxide (U 3 O 8 ) undergoes an orthorhombic to hexagonal structural phase transition near Ts=305°C, and a separate nonstructural phase transition at Tc=210°C. The later transition has previously been associated with temperature-induced fluctuations in the uranium oxidation state. A discontinuity in the slope of electrical conductivity versus temperature measurement at 210°C has supported this idea. The orthorhombic phase has three crystallographic sites in two distinct oxidation configurations [2 U(V) and 1 U(VI)], whereas the hexagonal phase has one distinct uranium site. High-resolution x-ray diffraction measurements eliminate the possibility of superlattice Bragg reflections to less than 0.2 e - scattering power and U 3 O 8 is not metallic; consequently, the presence of oxidation fluctuations is required for charge balancing. Interestingly, the order-to-disorder transition occurs at a much lower temperature than the structural transition. Using temperature-dependent x-ray diffraction and Raman spectroscopy, we show anisotropic lattice expansion in the in-plane b and c lattice constants. A specific discontinuity in the temperature derivatives of the b and c lattice constants are the first reported structural signatures of the order-to-disorder transition, suggestive of a change in local U–O coordination. Phonon frequencies of U 3 O 8 measured by Raman spectroscopy show significant temperature-dependent dynamics. Redshifting of several modes between 40 and 300°C cannot be explained by unit cell expansion alone because the unit cell volume decreases in this region. Instead, we show that phonon frequencies are highly correlated with the anisotropic lattice expansion/contraction along specific crystallographic directions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Molecular determinants of pH sensing in the proton-activated chloride channel

In response to acidic pH, the widely expressed proton-activated chloride (PAC) channel opens and conducts anions across cellular membranes. By doing so, PAC plays an important role in both cellular physiology (endosome acidification) and diseases associated with tissue acidosis (acid-induced cell death). Despite the available structural information, how proton binding in the extracellular domain (ECD) leads to PAC channel opening remains largely unknown. Here, through comprehensive mutagenesis and electrophysiological studies, we identified several critical titratable residues, including two histidine residues (H130 and H131) and an aspartic acid residue (D269) at the distal end of the ECD, together with the previously characterized H98 at the transmembrane domain–ECD interface, as potential pH sensors for human PAC. Mutations of these residues resulted in significant changes in pH sensitivity. Some combined mutants also exhibited large basal PAC channel activities at neutral pH. By combining molecular dynamics simulations with structural and functional analysis, we further found that the β12 strand at the intersubunit interface and the associated “joint region” connecting the upper and lower ECDs allosterically regulate the proton-dependent PAC activation. Our studies suggest a distinct pH-sensing and gating mechanism of this new family of ion channels sensitive to acidic environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Subhalos in Galaxy Clusters: Coherent Accretion and Internal Orbits

Subhalo dynamics in galaxy cluster host halos govern the observed distribution and properties of cluster member galaxies. We use the IllustrisTNG simulation to investigate the accretion and orbits of subhalos found in cluster-size halos. We find that the median change in the major axis direction of cluster-size host halos is approximately 80° between a ∼ 0.1 and the present day. We identify coherent regions in the angular distribution of subhalo accretion, and ∼68% of accreted subhalos enter their host halo through ∼38% of the surface area at the virial radius. The majority of galaxy clusters in the sample have ∼2 such coherent regions. We further measure angular orbits of subhalos with respect to the host major axis and use a clustering algorithm to identify distinct orbit modes with varying oscillation timescales. The orbit modes correlate with subhalo accretion conditions. Subhalos in orbit modes with shorter oscillations tend to have lower peak masses and accretion directions somewhat more aligned with the major axis. One orbit mode, exhibiting the least oscillatory behavior, largely consists of subhalos that accrete near the plane perpendicular to the host halo major axis. Our findings are consistent with expectations from inflow from major filament structures and internal dynamical friction: most subhalos accrete through coherent regions, and more massive subhalos experience fewer orbits after accretion. Our work offers a unique quantification of subhalo dynamics that can be connected to how the intracluster medium strips and quenches cluster galaxies.

galaxy clusters↗
DOE OSTI2020

Understanding lead halide perovskites

It has been ten years since research on lead halide perovskites (LHPs) took off spectacularly and expanded into one of the most active fields today in chemistry, physics, materials science, and engineering. There is no doubt that the rapid growth of this field has been fueled by the exceptional performance of this class of materials in solar cells, light emitting devices, and other electronic, optoelectronic, and photonic devices. Such application oriented advance has been accompanied by major development in mechanistic understanding. Growing mechanistic studies on LHPs have revealed structure–property relationships including, among others, structural instability, unique defect chemistry, dynamic disorder and anharmonicity of phonons, local symmetry breaking, efficient screening of charge carriers in large polaron formation, and the Rashba effect due to spin–orbital coupling and the presence of local electric fields. This special issue collects the cutting edge of our understanding of why LHPs work and what lessons LHPs have taught us about structure and dynamics, in general.

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

Transition Metal Taggants in UO 2 from First Principles

The incorporation of transition metals into nuclear fuel has gained attention both to improve fuel properties and as a possible nuclear forensics tool. Recent experimental studies by Ulrich et al. and Adorno Lopes et al. have investigated Ni and Fe as candidate transition metal dopants for potential nuclear forensics purposes and found that there is minimal alteration to key UO 2 fuel properties. In the present work, we performed density functional theory (DFT) investigations into possible defect structures for Ni and Fe incorporation. The dynamic stability of these defect structures was validated by calculating the phonon density of states. We found that transition metal incorporation likely occurs via substitution at U sites in the fluorite crystal structure with a nearby O vacancy for charge-balancing, which agrees with experimentally proposed structures. Additionally, this defect structure does not cause long-range alterations to the crystal parameters—an important consideration for use as a nuclear fuel taggant. Future needed work involves computational investigation of additional defect concentrations using larger supercells, additional transition metal charge states, and thermal effects. Such investigations can be carried forward into sintering models for a more complete understanding of the suitability of Ni and Fe as fuel taggants.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate

NMR-assisted crystallography-the integrated application of solid-state NMR, X-ray crystallography, and first-principles computational chemistry-holds significant promise for mechanistic enzymology: by providing atomic-resolution characterization of stable intermediates in enzyme active sites, including hydrogen atom locations and tautomeric equilibria, NMR crystallography offers insight into both structure and chemical dynamics. Here, this integrated approach is used to characterize the tryptophan synthase α-aminoacrylate intermediate, a defining species for pyridoxal-5'-phosphate-dependent enzymes that catalyze β-elimination and replacement reactions. For this intermediate, NMR-assisted crystallography is able to identify the protonation states of the ionizable sites on the cofactor, substrate, and catalytic side chains as well as the location and orientation of crystallographic waters within the active site. Most notable is the water molecule immediately adjacent to the substrate β-carbon, which serves as a hydrogen bond donor to the ε-amino group of the acid-base catalytic residue βLys87. From this analysis, a detailed three-dimensional picture of structure and reactivity emerges, highlighting the fate of the L-serine hydroxyl leaving group and the reaction pathway back to the preceding transition state. Reaction of the α-aminoacrylate intermediate with benzimidazole, an isostere of the natural substrate indole, shows benzimidazole bound in the active site and poised for, but unable to initiate, the subsequent bond formation step. When modeled into the benzimidazole position, indole is positioned with C3 in contact with the α-aminoacrylate C $\bar{β}$ and aligned for nucleophilic attack. Here, the chemically detailed, three-dimensional structure from NMR-assisted crystallography is key to understanding why benzimidazole does not react, while indole does.

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

Thermal coupling-decoupling mechanism of heat transfer across van der Waals interfaces in n-eicosane

Progress toward improving thermal transport properties of n-eicosane, a promising phase change material for thermal energy storage near human body temperature, is hindered by lack of a general theoretical framework to model thermal interfacial conductance (TIC) of the van der Waals (vdW) force bonded molecular interfaces, which have little compositional/structural mismatch. Combining molecular dynamics simulations at temperatures up to the melting point and a time-domain analysis of interfacial heat currents in individual molecules, we unveil that (1) the heat flux across a molecular vdW interface has an alternating coupling-decoupling pattern at the single molecule level due to thermal fluctuations, and (2) the net heat transfer during the thermally coupled periods is orders of magnitude larger than that during the thermally decoupled periods. Furthermore, we demonstrate that a vdW interface's TIC correlates almost linearly with two atomistic-scale coupling-decoupling parameters: αc and σc, that represent the duration and strength of the thermal coupling, respectively. This thermal coupling-decoupling mechanism proposes a new paradigm that explicitly accounts for the effects of structural flexibility and dynamical fluctuation on heat transfer across molecular interfaces, and will likely provide new insights into modeling thermal transport properties in a wide-ranging soft materials, including self-assembled monolayers, paraffins or lipids.

42 ENGINEERING↗
DOE OSTI2023

A sharp interface Lagrangian-Eulerian method for flexible-body fluid-structure interaction

This paper introduces a sharp-interface approach to simulating fluid-structure interaction (FSI) involving flexible bodies described by general nonlinear material models and across a broad range of mass density ratios. This new flexible-body immersed Lagrangian-Eulerian (ILE) scheme extends our prior work on integrating partitioned and immersed approaches to rigid-body FSI. Our numerical approach incorporates the geometrical and domain solution flexibility of the immersed boundary (IB) method with an accuracy comparable to body-fitted approaches that sharply resolve flows and stresses up to the fluid-structure interface. Unlike many IB methods, our ILE formulation uses distinct momentum equations for the fluid and solid subregions with a Dirichlet-Neumann coupling strategy that connects fluid and solid subproblems through simple interface conditions. As in earlier work, we use approximate Lagrange multiplier forces to treat the kinematic interface conditions along the fluid-structure interface. This penalty approach simplifies the linear solvers needed by our formulation by introducing two representations of the fluid-structure interface, one that moves with the fluid and another that moves with the structure, that are connected by stiff springs. This approach also enables the use of multi-rate time stepping, which allows us to use different time step sizes for the fluid and structure subproblems. Our fluid solver relies on an immersed interface method (IIM) for discrete surfaces to impose stress jump conditions along complex interfaces while enabling the use of fast structured-grid solvers for the incompressible Navier-Stokes equations. The dynamics of the volumetric structural mesh are determined using a standard finite element approach to large-deformation nonlinear elasticity via a nearly incompressible solid mechanics formulation. This formulation also readily accommodates compressible structures with a constant total volume, and it can handle fully compressible solid structures for cases in which at least part of the solid boundary does not contact the incompressible fluid. Selected grid convergence studies demonstrate second-order convergence in volume conservation and in the pointwise discrepancies between corresponding positions of the two interface representations as well as between first and second-order convergence in the structural displacements. The time stepping scheme is also demonstrated to yield second-order convergence. To assess and validate the robustness and accuracy of the new algorithm, comparisons are made with computational and experimental FSI benchmarks. Test cases include both smooth and sharp geometries in various flow conditions. Furthermore, we also demonstrate the capabilities of this methodology by applying it to model the transport and capture of a geometrically realistic, deformable blood clot in an inferior vena cava filter.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Multisubstrate DNA stable isotope probing reveals guild structure of bacteria that mediate soil carbon cycling

Significance Soil organic matter contains a large fraction of global C whose fate is largely governed by soil microbial communities. Global C-cycle models can be improved using information about microbial processes in soil, but the inner workings of soil communities remain largely hidden from view. We used stable isotopes to characterize the guild structure of soil bacteria based on how they assimilated C from different sources. Guild structure corresponded with growth dynamics and rrn copy number. We also show that this guild structure explains microbial biogeographical patterns at continental and global scales. These results suggest that microbial contributions to soil C cycling are largely governed by an anabolic process that governs energy allocation to growth, competition, and survival.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A Spectrochemical Series for Electron Spin Relaxation

Controlling the rate of electron spin relaxation in paramagnetic molecules is essential for contemporary applications in molecular magnetism and quantum information science. However, the physical mechanisms of spin relaxation remain incompletely understood, and new spectroscopic observables play an important role in evaluating spin dynamics mechanisms and structure–property relationships. Here, we use cryogenic magnetic circular dichroism (MCD) spectroscopy and pulse electron paramagnetic resonance (EPR) in tandem to examine the impact of ligand field (d–d) excited states on spin relaxation rates. We employ a broad scope of square-planar Cu(II) compounds with varying ligand field strength, including CuS 4 , CuN 4 , CuN 2 O 2 , and CuO 4 first coordination spheres. An unexpectedly strong correlation exists between spin relaxation rates and the average d–d excitation energy (R 2 = 0.97). The relaxation rate trends as the inverse 11th power of the excited-state energies, whereas simplified theoretical models predict only an inverse second power dependence. These experimental results directly implicate ligand field excited states as playing a critical role in the ground-state spin relaxation mechanism. Furthermore, ligand field strength is revealed to be a particularly powerful design principle for spin dynamics, enabling formation of a spectrochemical series for spin relaxation.

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

Neutron skins probed in proton knockout from neutron-rich nuclei

Proton-induced quasifree knockout reactions provide a powerful probe of nuclear single-particle structure and reaction dynamics in both stable and neutron-rich nuclei. Here, in this work, we develop a unified theoretical framework for the calculation of inclusive (𝑝, 2⁢𝑝) and sequential (𝑝, 3⁢𝑝) reaction cross sections and fragment momentum distributions at intermediate and relativistic energies. The approach is based on a probabilistic extension of Glauber multiple-scattering theory combined with microscopic nuclear densities obtained from Hartree-Fock-Bogoliubov calculations using Skyrme energy-density functionals. We focus in particular on the sensitivity of total cross sections and longitudinal momentum dispersions to neutron-skin thickness along isotopic chains. Our results indicate that both (𝑝, 2⁢𝑝) and (𝑝, 3⁢𝑝) reactions exhibit a systematic decrease of cross section and momentum width with increasing neutron excess, reflecting enhanced attenuation and surface bias induced by neutron skins. The effect is significantly stronger for two-proton removal, suggesting that (𝑝, 3⁢𝑝) reactions may offer enhanced sensitivity to isovector nuclear structure. These findings establish proton-induced knockout reactions as complementary hadronic probes of neutron skins and the density dependence of the nuclear symmetry energy.

direct reactions↗
DOE OSTI2021

Demonstration of an x-ray Raman spectroscopy setup to study warm dense carbon at the high energy density instrument of European XFEL

We present a proof-of-principle study demonstrating x-ray Raman Spectroscopy (XRS) from carbon samples at ambient conditions in conjunction with other common diagnostics to study warm dense matter, performed at the high energy density scientific instrument of the European x-ray Free Electron Laser (European XFEL). We obtain sufficient spectral resolution to identify the local structure and chemical bonding of diamond and graphite samples, using highly annealed pyrolytic graphite spectrometers. Due to the high crystal reflectivity and XFEL brightness, we obtain signal strengths that will enable accurate XRS measurements in upcoming pump–probe experiments with a high repetition-rate, where the samples will be pumped with high-power lasers. Molecular dynamics simulations based on density functional theory together with XRS simulations demonstrate the potential of this technique and show predictions for high-energy-density conditions. Our setup allows simultaneous implementation of several different diagnostic methods to reduce ambiguities in the analysis of the experimental results, which, for warm dense matter, often relies on simplifying model assumptions. The promising capabilities demonstrated here provide unprecedented insights into chemical and structural dynamics in warm dense matter states of light elements, including conditions similar to the interiors of planets, low-mass stars, and other celestial bodies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Order-disorder versus displacive transitions in Jahn-Teller active layered materials

Large anharmonic vibrations often play a crucial role in dynamically stabilizing crystalline phases whose structures are unstable at low temperature. Although the average structure of such phases can be measured through diffraction experiments, their local structure remains a challenge to characterize and understand. Dynamically stabilized phases are often classified as order/disorder or displacive based on the qualitative nature of their local structure. A robust understanding of how chemistry determines this distinction in behavior, however, is lacking. This article presents a parametric study of an anharmonic vibrational model that describes the transition from a cooperative to a noncooperative Jahn-Teller distortion in layered oxides—a class of materials widely used in Li-ion and Na-ion batteries. The results illustrate how the shape of the energy landscape determines the extent to which the high-temperature phase has order/disorder vs displacive character. In this work, we find that the nature of the high-temperature phase is determined by a competition between the strength of the elastic coupling between Jahn-Teller distortions at nearby sites and the energy scale driving the Jahn-Teller distortion. A comparison of the model to energy landscapes calculated with density-functional theory suggests that the high-temperature phases of the Jahn-Teller active layered compounds LiNiO 2 , NaNiO 2 , LiMnO 2 , and NaMnO 2 exhibit order/disorder character.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structure–property relations of sodium iron phosphate nuclear waste glasses: Effects of iron redox ratio and glass composition

Iron phosphate glasses, known for their exceptional chemical durability and potential applicability in nuclear waste management, have gained significant attention over the years. The structures of these glasses are complicated by the coexistence of Fe 3+ and Fe 2+ , which plays a crucial role in determining their structures and properties. Here, this work uses molecular dynamics simulations to study the structural changes in Na 2 O–Fe 2 O 3 –P 2 O 5 glasses with varying glass composition and Fe 2+ /Fe 3+ redox ratio. It was found that the redox ratio and modifier contents significantly affected the short-range and medium-range orders in the glasses. Significant changes in the local environments around P 5+ and Fe 3+ were observed, as reflected by the bond distances and coordination numbers. Na + cations are found to preferentially associate with Fe 3+ (rather than Fe 2+ ), whereas Fe 2+ has stronger association with P 5+ than Na + , confirming the structural role of Fe 2+ as a glass modifier. The disruptions in P–O–P linkages upon increasing FeO suggest that FeO causes glass depolymerization. These glasses achieved higher connectivity with increasing Fe 3+ / (Fe 3+ + Fe 2+ ) ratios, conerting phosphorous Q 2 to Q 3 units and iron Q 5 units to Q 4 units. The decrease of nonbridging oxygen fractions with increasing Fe 3+ / (Fe 3+ + Fe 2+ ) ratios, through creating P–O–Fe linkages, is the main reason of enhanced network connectivity. Quantitative structure–property relationship analyses with different structural descriptors were used to correlate with measured properties. The analyses provided valuable insights into structure–property relationships, emphasizing the importance of choosing relevant energy parameters and defining glass network connectivity, particularly in F net descriptors. It was found the Fe–O–P linkage density exhibits strong correlations to measured dissolution rates, supporting the importance of these linkages in improving the chemical durability in iron phosphate glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

From Bulk to Interface: Solvent Exchange Dynamics and Their Role in Ion Transport and the Interfacial Model of Rechargeable Magnesium Batteries

Multivalent battery chemistries have been explored in response to the increasing demand for high-energy rechargeable batteries utilizing sustainable resources. Solvation structures of working cations have been recognized as a key component in the design of electrolytes; however, most structure–property correlations of metal ions in organic electrolytes usually build upon favorable static solvation structures, often overlooking solvent exchange dynamics. We here report the ion solvation structures and solvent exchange rates of magnesium electrolytes in various solvents by using multimodal nuclear magnetic resonance (NMR) analysis and molecular dynamics/density functional theory (MD/DFT) calculations. These magnesium solvation structures and solvent exchange dynamics are correlated to the combined effects of several physicochemical properties of the solvents. Moreover, Mg 2+ transport and interfacial charge transfer efficiency are found to be closely correlated to the solvent exchange rate in the binary electrolytes where the solvent exchange is tunable by the fraction of diluent solvents. Our primary findings are (1) most battery-related solvents undergo ultraslow solvent exchange coordinating to Mg 2+ (with time scales ranging from 0.5 μs to 5 ms), (2) the cation transport mechanism is a mixture of vehicular and structural diffusion even at the ultraslow exchange limit (with faster solvent exchange leading to faster cation transport), and (3) an interfacial model wherein organic-rich regions facilitate desolvation and inorganic regions promote Mg 2+ transport is consistent with our NMR, electrochemistry, and cryogenic X-ray photoelectron spectroscopy (cryo-XPS) results. In conclusion, this observed ultraslow solvent exchange and its importance for ion transport and interfacial properties necessitate the judicious selection of solvents and informed design of electrolyte blends for multivalent electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2020

Lift & Learn: Physics-informed machine learning for large-scale nonlinear dynamical systems

In this work, we present Lift & Learn, a physics-informed method for learning low-dimensional models for large-scale dynamical systems. The method exploits knowledge of a system’s governing equations to identify a coordinate transformation in which the system dynamics have quadratic structure. This transformation is called a lifting map because it often adds auxiliary variables to the system state. The lifting map is applied to data obtained by evaluating a model for the original nonlinear system. This lifted data is projected onto its leading principal components, and low-dimensional linear and quadratic matrix operators are fit to the lifted reduced data using a least-squares operator inference procedure. Analysis of our method shows that the Lift & Learn models are able to capture the system physics in the lifted coordinates at least as accurately as traditional intrusive model reduction approaches. This preservation of system physics makes the Lift & Learn models robust to changes in inputs. Numerical experiments on the FitzHugh–Nagumo neuron activation model and the compressible Euler equations demonstrate the generalizability of our model.

97 MATHEMATICS AND COMPUTING↗