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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Targeted mutagenesis of the herpesvirus fusogen central helix captures transition states

Herpesviruses remain a burden for animal and human health, including the medically important varicella-zoster virus (VZV). Membrane fusion mediated by conserved core glycoproteins, the fusogen gB and the heterodimer gH-gL, enables herpesvirus cell entry. The ectodomain of gB orthologs has five domains and is proposed to transition from a prefusion to postfusion conformation but the functional relevance of the domains for this transition remains poorly defined. Here we describe structure-function studies of the VZV gB DIII central helix targeting residues 526 EHV 528 . Critically, a H527P mutation captures gB in a prefusion conformation as determined by cryo-EM, a loss of membrane fusion in a virus free assay, and failure of recombinant VZV to spread in cell monolayers. Importantly, two predominant cryo-EM structures of gB[H527P] are identified by 3D classification and focused refinement, suggesting they represented gB conformations in transition. These studies reveal gB DIII as a critical element for herpesvirus gB fusion function.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2005

Gamma-Ray Spectral State Transitions of GRO J1719-24

We report the results of an in-depth study of the long-term soft gamma-ray (30 keV to 1.7 MeV) flux and spectral variability of the transient source GRO J1719-24 that was first discovered by BATSE and SIGMA in the fall of 1993. Our results were obtained from the JPL BATSE-EBOP database covering a 1000 day period between 1993 January 13 and 1995 October 10. During this period, the source underwent a major outburst in the fall of 1993 when the 35-100 keV flux rose from a quiescent state of less than 16 mcrab before 1993 September 17 to a level of 1.5 crab on October 3. The source remained in this high-intensity state over the next approx. 70 days, during which the 35-100 keV flux decreased monotonically by 33% to 1 crab on December 12, then decreased sharply to the pretransition quiescent level of 44 mcrab on December 21, where it remained until 1994 September 5. During a 400 day period between 1994 September 5 and 1995 October 10, the source again underwent a series of five transitions when the 35-100 keV flux increased to low-intensity levels of 200 400 mcrab, a factor of 4-7 times lower than what was observed in 1993. The low- and high-intensity states were characterized by two different spectral shapes. The low-state spectra are described by a power law with a spectral index of approx. 2. The high-state spectra, on the other hand, have two components: a thermal Comptonized shape below approx. 200 keV with electron temperature k(sub Te) of approx. 37 keV and optical depth tau approx. 2.8, and a soft power-law tail with photon index of 3.4 above 200 keV that extends to approx. 500 keV. The softer high-intensity spectrum and the harder low-intensity spectrum intersect at approx. 400 keV. The nonthermal power-law gamma-ray component in both the high- and low-intensity spectra suggests that the persistent nonthermal emission source is coupled to the hot and variable thermal emission source in the system. Furthermore, the correlation of the spectral characteristics with the high- and low-intensity states resembles that seen in two other gamma-ray emitting black hole candidates, GRO J0422+32 and Cygnus X-1, suggesting that perhaps similar system configurations and processes are occurring in these systems. Possible scenarios for interpreting these behaviors are discussed.

gamma rays↗
DOE OSTI2025

Nanoscale Tracking of the High-Temperature Spin-State Transition in LaCoO 3

The high-temperature spin and electronic transitions in LaCoO 3 have recently been leveraged to create neuromorphic (brain-inspired) devices. While these devices have shown the potential for impactful functionality in next-generation computing systems, the nanoscale dynamics of the spin and electronic transitions that underlie their operation are not well understood. Inhomogeneities related to interfaces, electrode contacts, strain, and crystal defects can all affect device performance, making nanoscale characterization of the transitions essential for producing consistent and reliable devices. Here, we demonstrate the first nanoscale in situ measurement of the spin transition in LaCoO 3 at device-relevant temperatures (25–325 °C) over length scales of tens of nanometers using STEM-EELS. This measurement is enabled by an Al 2 O 3 coating, which prevents unwanted reduction of the LaCoO 3 specimen at high temperature and vacuum. The detailed understanding of LaCoO 3 transition dynamics enabled by such measurements will be crucial for optimizing LaCoO 3 -based neuromorphic devices and increasing reliability for real-world application.

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

Power market models for the clean energy transition: State of the art and future research needs

As power systems around the world are rapidly evolving to achieve decarbonization objectives, it is crucial that power system planners and operators use appropriate models and tools to analyze and address the associated challenges. This paper provides a detailed overview of the properties of power market models in the context of the clean energy transition. We review common power market model methodologies, their readiness for low- and zero-carbon grids, and new power market trends. Based on the review, we suggest model improvements and new designs to increase modeling capabilities for future grids. The paper highlights key modeling concepts related to power system flexibility, with a particular focus on hydropower and energy storage, as well as the representation of grid services, price formation, temporal structure, and the importance of uncertainty. We find that a changing resource mix, market restructuring, and growing price uncertainty require more precise modeling techniques to adequately capture the new technology constraints and the dynamics of future power markets. In particular, models must adequately represent resource opportunity costs, multi-horizon flexibility, and energy storage capabilities across the full range of grid services. Moreover, at the system level, it is increasingly important to consider sub-hourly time resolution, enhanced uncertainty representation, and introduce co-optimization for dual market clearing of energy and grid services. Likewise, models should capture interdependencies between multiple energy carriers and demand sectors.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

Supercritical fluids (SCFs) have attracted significant attention as solvents for chemical reactions due to their unique properties, such as high diffusivity, low viscosity, and tunable solvation properties. These properties profoundly influence reaction kinetics and are often attributed to the formation of molecular clusters within SCFs. To study the effect of supercritical solvent on chemical reactivity and dynamics of reactions, one needs to understand the dynamics of clusters in supercritical fluid. Extensive experiments on the photodissociation and recombination of iodine in supercritical fluids served as a model system for understanding these effects. Experimental studies have been complemented by theoretical and computational investigations, which mostly employ Monte Carlo or empirical molecular dynamics simulations. However, computational studies using non-reactive force fields and ab initio approaches present challenges in capturing reactive processes at larger scales within supercritical fluids. Here, in this work, we developed the ReaxFF parameters by training against quantum mechanics data. ReaxFF reactive force field based molecular dynamics simulations were performed, studying the dynamics of a xenon solvent and cage effect at different thermodynamic conditions for the iodine recombination reaction. We show that the conditions near the critical point are the optimal conditions to study the cage effect. We show that the average lifetime of xenon clusters ranging between 5 and 11 ps is comparable to iodine geminate recombination. Our simulation results of iodine recombination in xenon solvent demonstrate the higher probability of iodine molecule formation in the presence of xenon clusters. Finally, we show that the supercritical condition exhibits the highest recombination rate for iodine atoms.

Cage effect↗
NASA NTRS2004

A General Relativistic Magnetohydrodynamics Simulation of Jet Formation with a State Transition

We have performed the first fully three-dimensional general relativistic magnetohydrodynamic (GRMHD) simulation of jet formation from a thin accretion disk around a Schwarzschild black hole with a free-falling corona. The initial simulation results show that a bipolar jet (velocity sim 0.3c) is created as shown by previous two-dimensional axisymmetric simulations with mirror symmetry at the equator. The 3-D simulation ran over one hundred light-crossing time units which is considerably longer than the previous simulations. We show that the jet is initially formed as predicted due in part to magnetic pressure from the twisting the initially uniform magnetic field and from gas pressure associated with shock formation. At later times, the accretion disk becomes thick and the jet fades resulting in a wind that is ejected from the surface of the thickened (torus-like) disk. It should be noted that no streaming matter from a donor is included at the outer boundary in the simulation (an isolated black hole not binary black hole). The wind flows outwards with a wider angle than the initial jet. The widening of the jet is consistent with the outward moving shock wave. This evolution of jet-disk coupling suggests that the low/hard state of the jet system may switch to the high/soft state with a wind, as the accretion rate diminishes.

Nishikawa, K. I.↗
DOE OSTI2024

Converting Second‐Order Saddle Points to Transition States: New Principles for the Design of 4π Photoswitches

Abstract Molecular photoswitches have demonstrated potential for storing solar energy at the molecular level, with power densities comparable to commercial batteries and hydroelectric energy storage. However, development of efficient photoswitches is hindered by limitations in cyclability and optical properties of existing materials. We here demonstrate that certain limitations in photoswitches based on electrocyclizations stem from the issue of controlling competition between Woodward‐Hoffmann allowed and forbidden pathways. Our approach moves beyond the traditional view of activation barriers and reveals that second‐order saddle points are crucial in dictating the competition between disrotatory and conrotatory pathways. These insights suggest new opportunities to manipulate the competition between these pathways through geometric constraints, fundamentally altering the connectivity of the potential energy surface. Our study also emphasizes the necessity of multi‐reference methods and the need to conduct higher‐dimensional explorations for competing pathways beyond photoswitch design.

Chemistry↗
DOE OSTI2022

Cobalt as a promising dopant for producing semi-insulating β-Ga 2 O 3 crystals: Charge state transition levels from experiment and theory

Optical absorption and photoconductivity measurements of Co-doped β-Ga 2 O 3 crystals reveal the photon energies of optically excited charge transfer between the Co related deep levels and the conduction or valence band. The corresponding photoionization cross sections are fitted by a phenomenological model considering electron–phonon coupling. The obtained fitting parameters: thermal ionization (zero-phonon transition) energy, Franck–Condon shift, and effective phonon energy are compared with corresponding values predicted by first principle calculations based on density functional theory. A (+/0) donor level ~0.85 eV above the valence band maximum and a (0/-) acceptor level ~2.1 eV below the conduction band minimum are consistently derived. Temperature-dependent electrical resistivity measurement at elevated temperatures (up to 1000 K) yields a thermal activation energy of 2.1 ± 0.1 eV, consistent with the position of the Co acceptor level. Furthermore, the results show that Co doping is promising for producing semi-insulating β-Ga 2 O 3 crystals.

Materials science↗
DOE OSTI2023

Charge state transition levels of Ni in $β$-Ga 2 O 3 crystals from experiment and theory: An attractive candidate for compensation doping

Nickel-doped β-Ga 2 O 3 crystals were investigated by optical absorption and photoconductivity, revealing Ni-related deep levels. Here, the photoconductivity spectra were fitted using the phenomenological Kopylov and Pikhtin model to identify the energy of the zero-phonon transition (thermal ionization), Franck–Condon shift, and effective phonon energy. The resulting values are compared with the predicted ones by first-principle calculations based on the density functional theory (DFT). An acceptor level (0/-) of 1.9 eV and a donor level (+/0) of 1.1 eV above the valence band minimum are consistently determined for Ni Ga , which preferentially incorporates on the octahedrally coordinated Ga site. Temperature-dependent resistivity measurements yield a thermal activation energy of ~2.0 eV that agrees well with the determined Ni acceptor level. Conclusively, Ni is an eminently suitable candidate for compensation doping for producing semi-insulating β-Ga 2 O 3 substrates due to the position of the acceptor level (below and close to the mid-bandgap).

36 MATERIALS SCIENCE↗