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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cu site differentiation in tetracopper(I) sulfide clusters enables biomimetic N 2 O reduction

Copper clusters feature prominently in both metalloenzymes and synthetic nanoclusters that mediate catalytic redox transformations of gaseous small molecules. Such reactions are critical to biological energy conversion and are expected to be crucial parts of renewable energy economies. However, the precise roles of individual metal atoms within clusters are difficult to elucidate, particularly for cluster systems that are dynamic under operating conditions. Here, we present a metal site-specific analysis of synthetic Cu 4 (μ 4 -S) clusters that mimic the Cu Z active site of the nitrous oxide reductase enzyme. Leveraging the ability to obtain structural snapshots of both inactive and active forms of the synthetic model system, we analyzed both states using resonant X-ray diffraction anomalous fine structure (DAFS), a technique that enables X-ray absorption profiles of individual metal sites within a cluster to be extracted independently. Using DAFS, we found that a change in cluster geometry between the inactive and active states is correlated to Cu site differentiation that is presumably required for efficient activation of N 2 O gas. More precisely, we hypothesize that the Cu δ+ ∙∙∙Cu δ- pairs produced upon site differentiation are poised for N 2 O activation, as supported by computational modeling. These results provide an unprecedented level of detail on the roles of individual metal sites within the synthetic cluster system and how those roles interplay with cluster geometry to impact the reactivity function. We expect this fundamental knowledge to inform understanding of metal clusters in settings ranging from (bio)molecular to nanocluster to extended solid systems involved in energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Design and Modeling of a Prototype Floating Membrane Reservoir System Application for Pumped Storage Hydropower

Design and modeling were performed for a prototype floating membrane reservoir system for closed-loop pumped storage hydropower (PSH) application. Typically, new construction of PSH requires high up-front development costs and long investment return periods. The proposed floating membrane reservoir system innovative technology would eliminate the need for highly disruptive and costly reservoir construction. Such modular systems may ultimately provide reliable, flexible power generation and can be replicated multiple times to increase energy storage capacity. This paper documents the modeling response analysis completed to refine and validate the design prior to the testing of the prototype. Computational fluid dynamics modeling efforts were completed to assess hydrostatic and hydrodynamic forces acting on the reservoir for several deployment and alignment arrangements. The system stability was evaluated using material stress and frequency response analysis. The conclusions, based on hydrodynamic and structural response modeling, support a decision to move forward with construction, deployment, and testing of the innovative prototype floating reservoir system.

Hadjerioua, Boualem↗
DOE OSTI2014

Crystal structure and physical properties of Mo{sub 2}B: First-principle calculations

Several decades ago, Mo{sub 2}B was assumed to have an Al{sub 2}Cu-type structure with I4/mcm space group. Using ab initio phonon calculations, we identify the earlier proposed Al{sub 2}Cu-type structure is dynamically unstable at ambient pressure. An energetically more favorable phase with the tetragonal I4/m structure was then predicted by employing frozen-phonon technique. The currently predicted I4/m phase is mechanically and dynamically stable and energetically more favorable than that of the earlier proposed Al{sub 2}Cu-type structure. The electronic structures calculations indicate that Mo{sub 2}B is a metal with several bands crossing the Fermi level. Our analysis indicates that the three-dimensional network of the covalent Mo-B bond is responsible for the ultra-incompressible property of Mo{sub 2}B.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Polarization switching characteristics of 0.5BaTi{sub 0.8}Zr{sub 0.2}O{sub 3}-0.5Ba{sub 0.7}Ca{sub 0.3}TiO{sub 3} lead free ferroelectric thin films by pulsed laser deposition

We report on the ferroelectricity for morphotropic-phase-boundary lead (Pb) free 0.5BaTi{sub 0.8}Zr{sub 0.2}O{sub 3}-0.5Ba{sub 0.7}Ca{sub 0.3}TiO{sub 3} (0.5BZT-0.5BCT) thin films. Thin films were grown on Pt/Ti/SiO{sub 2}/Si substrate using pulsed laser deposition. Raman spectroscopic data combined with the X-ray diffraction analyses confirm body centered tetragonal crystallographic structure 0.5BZT-0.5 BCT thin films on Pt/Ti/SiO{sub 2}/Si. Polarization studies demonstrate that these 0.5BZT-0.5BCT films exhibit a large remnant and saturation polarization of 37 μC/cm{sup 2} and 40 μC/cm{sup 2}, respectively, with a coercive field of 140 kV/cm. A correlation between polarization dynamics, structural distortion, and phonon vibration is established. The splitting of X-ray diffraction peak of the thin film in the 2θ range of 44.5° to 46.5° represents high degree of tetragonality. The tetragonality factor calculated by Rietveld analysis was found to be 0.006 and can be a major cause for the increased remnant polarization value. It is established from Raman spectra that the non-centrosymmetricity due to the displacement of Ti/Zr ions from its octahedral position is related to the peak position as well as the broadening of the A{sub 1} (LO) optical phonon mode. This increase of broadness in the thin film causes an increase in the dipole moment of the unit cell and, hence, the net increase in polarization values.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic fluctuations in the itinerant ferromagnet LaCrGe 3 studied by La 139 NMR

LaCrGe 3 is an itinerant ferromagnet with a Curie temperature of T C = 85 K and exhibits an avoided ferromagnetic quantum critical point under pressure through a modulated antiferromagnetic phase as well as tricritical wing structure in its temperature-pressure-magnetic field ( T – p – H ) phase diagram. In order to understand the static and dynamical magnetic properties of LaCrGe 3 , we carried out La 139 nuclear magnetic resonance (NMR) measurements. Based on the analysis of NMR data, using the self-consistent-renormalization (SCR) theory, the spin fluctuations in the paramagnetic state are revealed to be isotropic ferromagnetic and three dimensional (3D) in nature. Furthermore, the system is found to follow the generalized Rhodes-Wohlfarth relation which is expected in 3D itinerant ferromagnetic systems. As compared to other similar itinerant ferromagnets, the Cr 3 d electrons and their spin fluctuations are characterized to have a relatively high degree of localization in real space.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effects of dopants on the glass forming ability in Al-based metallic alloy

The effect of dopants on the metallic glass forming ability is usually considered based on the analysis of changes in the liquid structure or thermodynamics. What is missing in such considerations is an analysis of how a dopant changes the properties of the crystal phases which can form instead of the glass. In order to illuminate this aspect we performed molecular dynamics simulations to study the effects of Mg and Sm dopants on the crystal nucleation in Al. The simulation data were found to be consistent with the experimental observations that addition of Mg to Al does not lead to vitrification but addition of only 8% Sm does. The significant effect of Sm doping was related to the intolerance of Al to this dopant. This leads to increase in the solid-liquid interfacial free energy, and therefore, to increase in the nucleation barrier and to a dramatic decrease in the nucleation rate. Here, the intolerance mechanism also significantly affects the growth kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Surfatron acceleration of protons by an electromagnetic wave at the heliosphere periphery

The trapping and subsequent efficient surfatron acceleration of weakly relativistic protons by an electromagnetic wave propagating across an external magnetic field in plasma at the heliosphere periphery is considered. The problem is reduced to analysis of a second-order time-dependent nonlinear equation for the wave phase on the particle trajectory. The conditions of proton trapping by the wave, the dynamics of the components of the particle momentum and velocity, the structure of the phase plane, the particle trajectories, and the dependence of the acceleration rate on initial parameters of the problem are analyzed. The asymptotic behavior of the characteristics of accelerated particles for the heliosphere parameters is investigated. The optimum conditions for surfatron acceleration of protons by an electromagnetic wave are discussed. It is demonstrated that the experimentally observed deviation of the spectra of cosmic-ray protons from standard power-law dependences can be caused by the surfatron mechanism. It is shown that protons with initial energies of several GeV can be additionally accelerated in the heliosphere (the region located between the shock front of the solar wind and the heliopause at distances of about 100 astronomical units (a.u.) from the Sun) up to energies on the order of several thousands of GeV. In order to explain the proton spectra in the energy range of ∼20–500 GeV, a two-component phenomenological model is proposed. The first component corresponds to the constant (in this energy range) galactic contribution, while the second (variable) component corresponds to the heliospheric contribution, which appears due to the additional acceleration of soft cosmic-ray protons at the heliosphere periphery. Variations in the proton spectra measured on different time scales between 1992 and 2008 in the energy range from several tens to several hundred GeV, as well as the dependence of these spectra on the heliospheric weather, can be explained by surfatron acceleration of protons in the heliosphere.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Understanding the dynamics of vacuole trafficking and secretion for enhanced plant storage reserves

Vacuoles are essential in plants and serve roles in both protein and organelle degradation for reutilization and storage of high energy molecules such as storage proteins which are critical for seed germination under normal and stress conditions and impact biomass production and nutrition. In addition, plants secrete many different molecules such as cell wall components, lipids, waxes and others that are important for plant protection, structure and biomass. Vacuole accumulation and secretion are closely linked and highly regulated pathways within the endomembrane trafficking network. We have discovered many drug-like synthetic small molecules that can suppress vacuole trafficking and enhance secretion; other chemicals can enhance vacuole trafficking and suppress secretion. The ability of our compounds to modulate these pathways indicates that these pathways are tightly coupled and highly regulated. Thus, to achieve the goals of enhanced energy reserves or enhanced secretion it is essential to understand how this dynamic is controlled. Bioactive chemicals have provided us unique insight into natural mechanisms controlling the dynamics of vacuole trafficking and secretion that was not possible previously. One such compound, ES2, negatively modulates secretion while enhancing vacuole trafficking. This is the first compound discovered that targets an essential secretory complex known as the exocyst and will reveal important regulatory domains controlling secretion and vacuole trafficking. During the current funding period, we determined the structure of the EXO70A1 in plants and identifying its binding site. To understand the dynamics of vacuole trafficking it is key to have compounds that inhibit vacuole trafficking as well as enhancing it (ES2). We have used sophisticated image analysis to identify another novel compound ES17 that enhances secretion while negatively modulating vacuole trafficking (opposite of ES2). We have already made rapid progress. Our preliminary data indicates that ES17 very specifically targets a late stage of vesicle fusion with the tonoplast which is highly regulated. Thus, ES17 is an ideal compound to dissect the regulation of vacuole targeting dynamics. In addition, we have now synthesized a biotinylated version of ES17 that is fully functional, permitting the use of chemical proteomics to identify the cognate target with a high probability of success. We propose to investigate the ES17 target which can negatively modulate vacuole trafficking and combine this with knowledge of the ES2 target which can promote vacuole trafficking. Dissecting the mechanisms controlling the dynamics of secretion vs vacuole accumulation and the use of synthetic modulators will permit us to understand and regulate trafficking to enhance secretion to the plasma membrane and cell wall or the accumulation of biological energy reserves for increased biomass, nutritional value, stress resistance, and the secretion of specialized plant products.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Latent-Space Dynamics for Prediction and Fault Detection in Geothermal Power Plant Operations

This paper presents a latent-space dynamic neural network (LSDNN) model for the multi-step-ahead prediction and fault detection of a geothermal power plant’s operation. The model was trained to learn the dynamics of the power generation process from multivariate time-series data and the effects of exogenous variables, such as control adjustment and ambient temperature. In the LSDNN model, an encoder–decoder architecture was designed to capture cross-correlation among different measured variables. In addition, a latent space dynamic structure was proposed to propagate the dynamics in the latent space to enable prediction. The prediction power of the LSDNN was utilized for monitoring a geothermal power plant and detecting abnormal events. The model was integrated with principal component analysis (PCA)-based process monitoring techniques to develop a fault-detection procedure. The performance of the proposed LSDNN model and fault detection approach was demonstrated using field data collected from a geothermal power plant.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Structural and dynamic changes in P-Rex1 upon activation by PIP 3 and inhibition by IP 4

PIP 3 -dependent Rac exchanger 1 (P-Rex1) is abundantly expressed in neutrophils and plays central roles in chemotaxis and cancer metastasis by serving as a guanine-nucleotide exchange factor (GEF) for Rac. The enzyme is synergistically activated by PIP 3 and heterotrimeric Gβγ subunits, but mechanistic details remain poorly understood. While investigating the regulation of P-Rex1 by PIP 3 , we discovered that Ins(1,3,4,5)P 4 (IP 4 ) inhibits P-Rex1 activity and induces large decreases in backbone dynamics in diverse regions of the protein. Cryo-electron microscopy analysis of the P-Rex1·IP 4 complex revealed a conformation wherein the pleckstrin homology (PH) domain occludes the active site of the Dbl homology (DH) domain. This configuration is stabilized by interactions between the first DEP domain (DEP1) and the DH domain and between the PH domain and a 4-helix bundle (4HB) subdomain that extends from the C-terminal domain of P-Rex1. Disruption of the DH–DEP1 interface in a DH/PH-DEP1 fragment enhanced activity and led to a more extended conformation in solution, whereas mutations that constrain the occluded conformation led to decreased GEF activity. Variants of full-length P-Rex1 in which the DH–DEP1 and PH–4HB interfaces were disturbed exhibited enhanced activity during chemokineinduced cell migration, confirming that the observed structure represents the autoinhibited state in living cells. Interactions with PIP 3 -containing liposomes led to disruption of these interfaces and increased dynamics protein-wide. Our results further suggest that inositol phosphates such as IP 4 help to inhibit basal P-Rex1 activity in neutrophils, similar to their inhibitory effects on phosphatidylinositol-3-kinase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Frequency and field dependent dynamic properties of CoFe{sub 2−x}Al{sub x}O{sub 4} ferrite nanoparticles

Highlights: “CoFe{sub 2−x} Al{sub x}O{sub 4} ferrite nanoparticles: Static and dynamic properties” • Grain size reduction with Al{sup 3+} content. • Reduction in Ms, Hc, with increasing Al{sup 3+} content. • Increase in resonance frequency with applied field. • Decrease in resonance field with increase in Al{sup 3+} content. • Decrease in Gilbert parameter with increase in Al{sup 3+} content. - Abstract: Aluminum doped CoFe{sub 2−x}Al{sub x}O{sub 4} (0 ≤ x ≤ 0.9) nanoparticles were synthesized via auto-combustion. Formation of single phase cubic spinel structure was confirmed by X-ray diffraction (XRD) analysis. XRD analysis suggests a linear decrease in lattice cell parameters and grain size (90–55 nm) with the increase in Al{sup 3+} content. The saturation magnetization of samples decrease with increasing Al{sup 3+} content due to magnetic dilution effect. A concomitant linear reduction in coercivity was also observed mainly due to decrease in magnetic anisotropy. Frequency and field dependent dynamic properties of nanoparticles were studied by ferromagnetic resonance (FMR) technique. The resonance frequency increases linearly with magnetic field for all nanoparticles. Magnetic field dependent experimental absorption data (S{sub 21} vs. frequency) were compared with effective medium theory considering an effective demagnetization field and was observed to be in good agreement with each other. High Al{sup 3+} content reduces the Gilbert damping parameter thus making CoFe{sub 2−x}Al{sub x}O{sub 4} as an attractive material for high frequency applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Scalewise invariant analysis of the anisotropic Reynolds stress tensor for atmospheric surface layer and canopy sublayer turbulent flows

Anisotropy in the turbulent stress tensor, which forms the basis of invariant analysis, is conducted using velocity time series measurements collected in the canopy sublayer (CSL) and the atmospheric surface layer (ASL). The goal is to assess how thermal stratification and surface roughness conditions simultaneously distort the scalewise relaxation towards isotropic state from large to small scales when referenced to homogeneous turbulence. To achieve this goal, conventional invariant analysis is extended to allow scalewise information about relaxation to isotropy in physical (instead of Fourier) space to be incorporated. The proposed analysis shows that the CSL is more isotropic than its ASL counterpart at large, intermediate, and small (or inertial) scales irrespective of the thermal stratification. Moreover, the small (or inertial) scale anisotropy is more prevalent in the ASL when compared to the CSL, a finding that cannot be fully explained by the intensity of the mean velocity gradient acting on all scales. Implications to the validity of scalewise Rotta and Lumley models for return to isotropy as well as advantages to using barycentric instead of anisotropy invariant maps for such scalewise analysis are discussed.

42 ENGINEERING↗
DOE OSTI2020

Mutations in penicillin-binding protein 2 from cephalosporin-resistant Neisseria gonorrhoeae hinder ceftriaxone acylation by restricting protein dynamics

The global incidence of the sexually transmitted disease gonorrhea is expected to rise due to the spread of Neisseria gonorrhoeae strains with decreased susceptibility to extended-spectrum cephalosporins (ESCs). ESC resistance is conferred by mosaic variants of penicillin-binding protein 2 (PBP2) that have diminished capacity to form acylated adducts with cephalosporins. To elucidate the molecular mechanisms of ESC resistance, we conducted a biochemical and high-resolution structural analysis of PBP2 variants derived from the decreased-susceptibility N. gonorrhoeae strain 35/02 and ESC-resistant strain H041. Our data reveal that mutations both lower affinity of PBP2 for ceftriaxone and restrict conformational changes that normally accompany acylation. Specifically, we observe that a G545S substitution hinders rotation of the β3 strand necessary to form the oxyanion hole for acylation and also traps ceftriaxone in a noncanonical configuration. In addition, F504L and N512Y substitutions appear to prevent bending of the β3–β4 loop that is required to contact the R1 group of ceftriaxone in the active site. Other mutations also appear to act by reducing flexibility in the protein. Overall, our findings reveal that restriction of protein dynamics in PBP2 underpins the ESC resistance of N. gonorrhoeae.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Resonator modes and mode dynamics for an external cavity-coupled laser array

Employing a Fox-Li approach, we derived the cold-cavity mode structure and a coupled mode theory for a phased array of N single-transverse-mode active waveguides with feedback from an external cavity. We applied the analysis to a system with arbitrary laser lengths, external cavity design and coupling strengths to the external cavity. The entire system was treated as a single resonator. The effect of the external cavity was modeled by a set of boundary conditions expressed by an N-by-N frequency-dependent matrix relation between incident and reflected fields at the interface with the external cavity. The coupled mode theory can be adapted to various types of gain media and internal and external cavity designs.

Nair, Niketh S.↗
DOE OSTI2016

Ephemerality of discrete methane vents in lake sediments

Methane is a potent greenhouse gas whose emission from sediments in inland waters and shallow oceans may both contribute to global warming and be exacerbated by it. The fraction of methane emitted by sediments that bypasses dissolution in the water column and reaches the atmosphere as bubbles depends on the mode and spatiotemporal characteristics of venting from the sediments. Earlier studies have concluded that hot spots—persistent, high-flux vents—dominate the regional ebullitive flux from submerged sediments. Here the spatial structure, persistence, and variability in the intensity of methane venting are analyzed using a high-resolution multibeam sonar record acquired at the bottom of a lake during multiple deployments over a 9 month period. We confirm that ebullition is strongly episodic, with distinct regimes of high flux and low flux largely controlled by changes in hydrostatic pressure. Our analysis shows that the spatial pattern of ebullition becomes homogeneous at the sonar's resolution over time scales of hours (for high-flux periods) or days (for low-flux periods), demonstrating that vents are ephemeral rather than persistent, and suggesting that long-term, lake-wide ebullition dynamics may be modeled without resolving the fine-scale spatial structure of venting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na 3 ZnGaX 4 (X = S, and Se)

The compounds Na 3 ZnGaX 4 (X = S, Se) are potential solid electrolyte materials in sodium-based batteries, which have certain advantages over oxide materials and have shown significant ionic conductivity at ambient temperature. In this paper, we bring out atomic-level features of the diffusion process in these new materials using the microscopic techniques of inelastic neutron scattering (INS), quasielastic neutron scattering (QENS), and ab initio molecular dynamics (AIMD) simulations. The insights obtained from these techniques are unique and not available from other macroscopic experiments. Neutron scattering experiments have been performed at temperatures from 100 to 700 K. The simulations have been carried out up to 900 K. We have calculated the phonon spectra and the space–time correlation functions and found good agreement with the results of the neutron scattering experiments. The simulations enable detailed analysis of the atomic-site dependent dynamical information. We observe low-energy phonon modes of ~6 meV involving the vibrations of certain Na atoms in the lattice. This reveals that the Na at 32g Wyckoff sites (Na2) has sufficiently shallow potential among the two available crystallographic sites. This shallow potential facilitates diffusion. Furthermore, the specific structural topology of the network of interconnected zig-zag chains of the Na2 atomic sites provides the low-barrier energy pathways for diffusion. A small fraction of vacancy defects appears essential for diffusion. We further observe that the Na2 atoms undergo jump-like diffusion to the vacant next or the 2nd next neighbour sites at ~4 Å. While the QENS experiments reveal the jump-like diffusion and its time scale, detailed analysis of the AIMD simulations shows that the jumps appear mostly along zig-zag chains of the Na2 sites in the tetragonal ab-plane, as well as between the chains along the c-axis. In conclusion, the net diffusion is essentially 3-dimensional, with little anisotropy despite the anisotropy of the tetragonal crystal structure.

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

Molecular dynamics analysis of the binding of human interleukin-6 with interleukin-6 α-receptor

Human interleukin-6 (hIL-6) is a multifunctional cytokine that regulates immune and inflammatory responses in addition to metabolic and regenerative processes and cancer. hIL-6 binding to the IL-6 receptor (IL-6Rα) induces homodimerization and recruitment of the glycoprotein (gp130) to form a hexameric signaling complex. Anti-IL-6 and IL-6R antibodies are clinically approved inhibitors of IL-6 signaling pathway for treating rheumatoid arthritis and Castleman's disease, respectively. There is a potential to develop novel small molecule IL-6 antagonists derived from understanding the structural basis for IL-6/IL-6Rα interactions. In this work, we combine homology modeling with extensive molecular dynamics (MD) simulations to examine the association of hIL-6 with IL-6Rα. A comparison with MD of apo hIL-6 reveals that the binding of hIL-6 to IL-6Rα induces structural and dynamic rearrangements in the AB loop region of hIL-6, disrupting intraprotein contacts and increasing the flexibility of residues 48 to 58 of the AB loop. In contrast, due to the involvement of residues 59 to 78 in forming contacts with the receptor, these residues of the AB loop are observed to rigidify in the presence of the receptor. The binary complex is primarily stabilized by two pairs of salt bridges, Arg181 (hIL-6)- Glu182 (IL-6Rα) and Arg184 (hIL-6)- Glu183 (IL-6Rα) as well as hydrophobic and aromatic stacking interactions mediated essentially by Phe residues in both proteins. An interplay of electrostatic, hydrophobic, hydrogen bonding, and aromatic stacking interactions facilitates the formation of the hIL-6/IL-6Rα complex.

59 BASIC BIOLOGICAL SCIENCES↗