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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Dynamic processes in transient phases during self-assembly of organic semiconductor thin films

Understanding and manipulating crystallization processes has been an important challenge for solution-processed organic thin films, both for fundamental studies and for fabricating thin films with near-intrinsic charge transport properties. We report an in situ X-ray scattering study of the crystallization of 2-decyl-7-phenyl-[1]benzothieno[3,2-b][1]benzothiophene (Ph-BTBT-C 10 ) during its deposition from solution. At temperatures modestly below the smectic-E/crystalline phase boundary, the crystallization goes through a transient liquid crystal state before reaching the final stable crystalline phase. Significant dynamics occur in the first few seconds of the transition, which are observed through fluctuations in the X-ray scattering intensity, and are correlated with the time interval that the transient thin film coexists with the evaporating solvent. The transition to the stable crystalline phase takes minutes or even hours under these conditions, which may be a result of the asymmetry of the molecule. Transient phases are of potential interest for applications, since they can act as a route to self-assembly of organic thin films. However, our observations show that the long-lived monolayer-stacked intermediate state does not act as a template for the bilayer-stacked crystalline phase. Rather, the grain structure is replaced through nucleation, where the nucleation free-energy barrier is related to a potential barrier that prevents molecules to flip their long axis by 180°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Gigaparsec-scale Hydrodynamic Volume Reconstructed with Deep Learning

The next generation of spectroscopic surveys will map the large-scale structure of the Universe at high redshifts (2 ≤ z ≤ 5) using millions of quasar spectra, enabling major advances in constraining both the standard cosmological model and its extensions. Robust cosmological analyses of these data sets require numerical simulations that both cover gigaparsec volumes and resolve features on ∼10 kpc scales and smaller. However, running such large-volume, high-resolution hydrodynamic simulations is computationally prohibitive. We present a generative deep learning model that enhances a low-resolution, gigaparsec-scale (960 h −1 Mpc) hydrodynamic simulation using a smaller (80 h −1 Mpc) high-resolution input hydrodynamic simulation as training data. The resulting enhanced simulation reproduces the line-of-sight power spectrum to within ∼10% and the three-dimensional power spectrum at the ∼20% level at intermediate to small scales (k ≲ 2 h Mpc −1 ). Our method shows strong promise for producing realistic simulations for cosmological analyses with current surveys such as the Dark Energy Spectroscopic Instrument and upcoming next-generation experiments, but further improvements are needed to accurately recover the large-scale modes. We publicly release the enhanced hydrodynamic simulation, along with a halo catalog from a companion N-body dark matter simulation to support the calibration of data analysis pipelines for these large-scale surveys.

Convolutional neural networks↗
NASA NTRS1975

Angular distributions in the electron impact excitation of Xe at 20 eV

Electron impact energy-loss spectra of Xe have been studied at 20 eV incident electron energy at scattering angles from 5 to 135 deg. Differential and integral cross sections for elastic scattering and for the excitation of electronic states up to 10.60 eV energy loss have been determined. The validity of the optical selection rules and the previously established angular behavior associated with direct and exchange processes were examined for this intermediate coupling case.

Williams, W.↗
NASA NTRS1984

Conceptual design of a fixed-pitch wind turbine generator system rated at 400 kilowatts

The design and cost aspects of a fixed pitch, 400 kW Wind Turbine Generator (WTG) concept are presented. Improvements in reliability and cost reductions were achieved with fixed pitch operation and by incorporating recent advances in WTG technology. The specifications for this WTG concept were as follows: (1) A fixed pitch, continuous wooden rotor was to be provided by the Gougeon Bros. Co. (2) An 8 leg hyperboloid tower that showed promise as a low cost structure was to be used. (3) Only commercially available components and parts that could be easily fabricated were to be considered. (4) Design features deemed desirable based on recent NASA research efforts were to be incorporated. Detailed costs and weight estimates were prepared for the second machine and a wind farm of 12 WTG's. The calculated cost of energy for the fixed pitch, twelve unit windfarm is 11.5 cents/kW hr not including the cost of land and access roads. The study shows feasibility of fixed pitch, intermediate power WTG operation.

Pintz, A.↗
NASA NTRS1986

Design and initial testing of a one-bladed 30-meter-diameter rotor on the NASA/DOE mod-O wind turbine

The concept of a one-bladed horizontal-axis wind turbine has been of interest to wind turbine designers for many years. Many designs and economic analyses of one-bladed wind turbines have been undertaken by both United States and European wind energy groups. The analyses indicate significant economic advantages but at the same time, significant dynamic response concerns. In an effort to develop a broad data base on wind turbine design and operations, the NASA Wind Energy Project Office has tested a one-bladed rotor at the NASA/DOE Mod-O Wind Turbine Facility. This is the only known test on an intermediate-sized one-bladed rotor in the United States. The 15.2-meter-radius rotor consists of a tip-controlled blade and a counterweight assembly. A rigorous test series was conducted in the Fall of 1985 to collect data on rotor performance, drive train/generator dynamics, structural dynamics, and structural loads. This report includes background information on one-bladed rotor concepts, and Mod-O one-bladed rotor test configuration, supporting design analysis, the Mod-O one-blade rotor test plan, and preliminary test results.

Corrigan, R. D.↗
NASA NTRS1986

Numerical simulation of boundary layers. Part 2: Ribbon-induced transition in Blasius flow

The early three-dimensional stages of transition in Blasius boundary layers are studied by numerical solution of the Navier-Stokes equations. A finite-amplitude two-dimensional wave and random low-amplitude three-dimensional disturbances are introduced. Rapid amplification of the three-dimensional components is observed and leads to transition. For intermediate amplitudes of the two-dimensional wave the breakdown is of subharmonic type, and the dominant spanwise wave number increases with the amplitude. For high amplitudes the energy of the fundamental mode is comparable to the energy of the subharmonic mode, but never dominates it; the breakdown is of mixed type. Visualizations, energy histories, and spectra are presented. The sensitivity of the results to various physical and numerical parameters is studied. Agreement with experimental and theoretical results is discussed.

Spalart, P.↗
NASA NTRS1997

On the Asymptotic Regimes and the Strongly Stratified Limit of Rotating Boussinesq Equations

Asymptotic regimes of geophysical dynamics are described for different Burger number limits. Rotating Boussinesq equations are analyzed in the asymptotic limit, of strong stratification in the Burger number of order one situation as well as in the asymptotic regime of strong stratification and weak rotation. It is shown that in both regimes horizontally averaged buoyancy variable is an adiabatic invariant for the full Boussinesq system. Spectral phase shift corrections to the buoyancy time scale associated with vertical shearing of this invariant are deduced. Statistical dephasing effects induced by turbulent processes on inertial-gravity waves are evidenced. The 'split' of the energy transfer of the vortical and the wave components is established in the Craya-Herring cyclic basis. As the Burger number increases from zero to infinity, we demonstrate gradual unfreezing of energy cascades for ageostrophic dynamics. The energy spectrum and the anisotropic spectral eddy viscosity are deduced with an explicit dependence on the anisotropic rotation/stratification time scale which depends on the vertical aspect ratio parameter. Intermediate asymptotic regime corresponding to strong stratification and weak rotation is analyzed where the effects of weak rotation are accounted for by an asymptotic expansion with full control (saturation) of vertical shearing. The regularizing effect of weak rotation differs from regularizations based on vertical viscosity. Two scalar prognostic equations for ageostrophic components (divergent velocity potential and geostrophic departure ) are obtained.

Babin, A.↗
NASA NTRS1997

Oscillator Strengths for Fine-Structure Transitions in S III

Oscillator strengths and transition probabilities for transitions among the fine-structure levels of the terms belonging to the 3s(sup 2)3p(sup 2), 3s3p(sup 3), 3s(sup 2)3p3d, 3s(sup 2)3p4s, 3s(sup 2)3p4p, and 3s(sup 2)3p4d configurations of S III are calculated using extensive configuration-interaction wave functions. The relativistic effects in intermediate coupling are incorporated by means of the Breit-Pauli Hamiltonian. Small adjustments to the diagonal elements of the Hamiltonian matrices have been made so that the energy splittings are as close as possible to the experimental values. The present results are compared with other available calculations and experiments.

Tayal, S. S.↗
DOE OSTI2023

Maximum entropy distributions of dark matter in ΛCDM cosmology

Context. Small-scale challenges to ΛCDM cosmology require a deeper understanding of dark matter physics. Aims. This paper aims to develop the maximum entropy distributions for dark matter particle velocity (denoted by X ), speed (denoted by Z ), and energy (denoted by E ) that are especially relevant on small scales where system approaches full virialization. Methods. For systems involving long-range interactions, a spectrum of halos of different sizes is required to form to maximize system entropy. While the velocity in halos can be Gaussian, the velocity distribution throughout the entire system, involving all halos of different sizes, is non-Gaussian. With the virial theorem for mechanical equilibrium, we applied the maximum entropy principle to the statistical equilibrium of entire system, such that the maximum entropy distribution of velocity (the X distribution) could be analytically derived. The halo mass function was not required in this formulation, but it did indeed result from the maximum entropy. Results. The predicted X distribution involves a shape parameter α and a velocity scale, v 0 . The shape parameter α reflects the nature of force ( α → 0 for long-range force or α → ∞ for short-range force). Therefore, the distribution approaches Laplacian with α → 0 and Gaussian with α → ∞. For an intermediate value of α , the distribution naturally exhibits a Gaussian core for v ≪ v 0 and exponential wings for v ≫ v 0 , as confirmed by N -body simulations. From this distribution, the mean particle energy of all dark matter particles with a given speed, v , follows a parabolic scaling for low speeds (∝ v 2 for v ≪ v 0 in halo core region, i.e., “Newtonian”) and a linear scaling for high speeds (∝ v for v ≫ v 0 in halo outskirt, i.e., exhibiting “non-Newtonian” behavior due to long-range gravity). We compared our results against N -body simulations and found a good agreement.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Size-Dependent Adsorption and Adhesion Energetics of Ag Nanoparticles on Graphene Films on Ni(111) by Calorimetry

Interest in the use of carbon supports for late transition metal nanoparticle catalysts has expanded rapidly due to the increasing importance of electrocatalysts for clean energy and environmental technologies and the use and storage of renewable electricity. Compared to oxide supports, almost nothing is known about the effect of metal nanoparticle size on the energies of the metal atoms within carbon-supported nanoparticles, yet these energies are crucial for understanding their surface reactivity and sintering kinetics. Here, the growth morphology and adsorption energetics of vapor-deposited Ag onto clean graphene/Ni(111) surfaces have been studied using a combination of single-crystal adsorption calorimetry (SCAC) and He + low-energy ion scattering (LEIS). The differential heat of Ag adsorption is 207 kJ/mol for making ~30 atom Ag particles on graphene terraces at 100 K and 16 kJ/mol higher for making ~9 atom Ag clusters at defect sites at the same temperature. The heat of adsorption increases rapidly with Ag coverage as 3D Ag nanoparticles nucleate and grow in size, asymptotically reaching within 5 kJ/mol of the bulk Ag sublimation enthalpy (285 kJ/mol) by 2 ML. The heats of adsorption and Ag nanoparticle densities from LEIS (~10 16 /m 2 ) were combined to provide the Ag/graphene adhesion energy (E adh = 1.8 J/m 2 in the large-particle limit) and the Ag chemical potential (μ) versus effective particle diameter (D). The Ag chemical potential was well-fitted by μ(D) = (3γ v /M – E adh )(1 + (1.5 nm)/D)(2V m /D), where γ v /M is the surface energy of bulk Ag and V m is its molar volume. The same equation is known to fit similar data for late transition metals on clean surfaces of metal oxide single crystals. The adhesion energy of Ag measured here on graphene falls within the wide range measured for Ag on those oxide surfaces and is almost as large as on the oxide that binds Ag particles most strongly, namely CeO 2 (111), which is well-known to be very effective at resisting catalyst deactivation by metal sintering. Furthermore, these results imply that carbon supports will be effective at resisting sintering and that Ag particles smaller than 6 nm on graphene will bind small adsorbed reaction intermediates more weakly than supports with weaker adhesion to Ag, like MgO(100).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Catalytic Promotion of Transition-Metal-Doped Graphene Cathodes in Li-CO 2 Batteries

The Li-CO 2 battery is a promising energy storage system with impressive theoretical specific energy and discharge capacity. Graphene-based single-atom catalysts (SACs) provide high surface area and long-term electrochemical reactivity and stability, making SACs among the most promising cathode catalysts for these batteries. However, current Li-CO 2 systems have high reaction barriers, slowing the reaction and greatly increasing the overpotential. Improvement of the discharge/charge energetics requires atomic-level innovations in cathode design, such as alterations to the catalyst chemical structure. In this paper, we propose enhancing the SAC by using a Ti metal center, which is found to deliver the highest electrochemical Li + CO 2 activity among 3d transition metal candidates. Furthermore, we propose cathode surface coating with ionic liquids, since these environments promote the formation of reaction intermediates in the electrochemical conversion process. Here, our work provides insights to optimize electrode design for high-performance Li-CO 2 batteries, which can open new avenues to recycle greenhouse gases and achieve enhanced renewable energy storage.

25 ENERGY STORAGE↗
DOE OSTI2026

Free Energy and Flexibility Analysis of Autoinhibited Human BRAF

The RAF serine/threonine protein kinases function as direct effectors of RAS in the intracellular transmission of extracellular growth signals, and they are key targets for drug discovery, given the high incidence of oncogenic mutations in RAF and other components of this signaling pathway. In its inactive state, RAF is held in an autoinhibited conformation in the cytosol through a combination of intramolecular interactions and binding to a regulatory 14−3−3 protein dimer. Activation of RAF is initiated by its interaction with membrane-localized GTP-bound RAS, which induces conformational changes that release RAF from its autoinhibited state. However, the molecular mechanisms governing RAF activation remain incomplete, largely due to the challenges in experimentally capturing the intermediate conformational states in this process. To address this gap, we developed a comprehensive all-atom model of BRAF based on existing cryo-EM structures. Using this model, we performed extensive molecular dynamics simulations to evaluate the stability and free energy landscape of autoinhibited BRAF in solution. Our analysis reveals conformational flexibility within the autoinhibited complex, suggesting that this dynamic behavior may play a role in facilitating BRAF activation upon engagement with the membrane-bound RAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory

Methacrolein oxide (MACR-oxide) is a four-carbon, resonance-stabilized Criegee intermediate produced from isoprene ozonolysis, yet its reactivity is not well understood. This study identifies the functionalized hydroperoxide species, 1-hydroperoxy-2-methylallyl formate (HPMAF), generated from the reaction of MACR-oxide with formic acid using multiplexed photoionization mass spectrometry (MPIMS, 298 K = 25 °C, 10 torr = 13.3 hPa). Electronic structure calculations indicate the reaction proceeds via an energetically favorable 1,4-addition mechanism. The formation of HPMAF is observed by the rapid appearance of a fragment ion at m/z 99, consistent with the proposed mechanism and characteristic loss of HO2 upon photoionization of functional hydroperoxides. The identification of HPMAF is confirmed by comparison of the appearance energy of the fragment ion with theoretical predictions of its photoionization threshold. The results are compared to analogous studies on the reaction of formic acid with methyl vinyl ketone oxide (MVK-oxide), the other four-carbon Criegee intermediate in isoprene ozonolysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Examining the peatland shrubification-evapotranspiration feedback following multi-decadal water table manipulation

Northern peatlands are globally important long-term sinks of carbon due to their predominantly saturated conditions. However, these ecosystems are expected to become drier with climate change, potentially leading to shrubification. As such, the response of the shrubification–evapotranspiration (ET) feedback may be of critical importance to future peatland energy, water and carbon dynamics. Here we examined the effect of multi-decadal peatland water table (WT) alteration at three adjacent sites with increasing depth to WT (WET, INTermediate, and DRY). In order to better understand the WT–shrubification–ET feedback, we measured peatland vegetation composition, microtopography and ET partitioning, where ET was measured at the ecosystem, microform, and leaf level using eddy covariance (EC), chambers and porometry, respectively. Averaged across microforms and WT treatments, there was a difference in the median measured leaf resistance (r leaf ) between plant functional types ranging from 213 s m -1 for erect dwarf shrubs, 325 s m -1 for graminoids/sedges, and 520 s m -1 for prostrate dwarf shrubs. Scaled based on LAI, the low r leaf of erect dwarf shrubs dominated hummocks, where sites with a higher proportion of hummocks had lower median canopy resistance (r v ) of 141, 133 and 130 s m -1 at the WET, INT and DRY sites respectively. Nevertheless, ET was highest at the WET site and similar between the INT and DRY sites, with greater evaporation from the moss surface at the WET site. Porometry and EC data along with a three-source model were used to independently assess the evaporative contribution from the moss surface, which ranged from 17% to 40%. For moderate and persistent changes in WT from land-use or climate change, our results suggest vegetation succession is minimal, but the microtopographic development and the concomitant differences in LAI for the various plant functional types is key to understanding changes in total ET and partitioning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Drought re-routes soil microbial carbon metabolism towards emission of volatile metabolites in an artificial tropical rainforest

Drought impacts on microbial activity can alter soil carbon fate and lead to the loss of stored carbon to the atmosphere as CO 2 and volatile organic compounds (VOCs). Here we examined drought impacts on carbon allocation by soil microbes in the Biosphere 2 artificial tropical rainforest by tracking 13 C from position-specific 13 C-pyruvate into CO 2 and VOCs in parallel with multi-omics. During drought, efflux of 13 C-enriched acetate, acetone and C 4 H 6 O 2 (diacetyl) increased. These changes represent increased production and buildup of intermediate metabolites driven by decreased carbon cycling efficiency. Simultaneously, 13 C-CO 2 efflux decreased, driven by a decrease in microbial activity. However, the microbial carbon allocation to energy gain relative to biosynthesis was unchanged, signifying maintained energy demand for biosynthesis of VOCs and other drought-stress-induced pathways. Overall, while carbon loss to the atmosphere via CO 2 decreased during drought, carbon loss via efflux of VOCs increased, indicating microbially induced shifts in soil carbon fate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Measurement of the J/ψ photoproduction cross section over the full near-threshold kinematic region

Here, we report the total and differential cross sections for $J/\psi$ photoproduction with the large acceptance GlueX spectrometer for photon beam energies from the threshold at 8.2 GeV up to 11.44 GeV and over the full kinematic range of momentum transfer squared, $t$. Such coverage facilitates the extrapolation of the differential cross sections to the forward ($t = 0$) point beyond the physical region. The forward cross section is used by many theoretical models and plays an important role in understanding $J/\psi$ photoproduction and its relation to the $J/\psi$-proton interaction. These measurements of $J/\psi$ photoproduction near threshold are also crucial inputs to theoretical models that are used to study important aspects of the gluon structure of the proton, such as the gluon Generalized Parton Distribution (GPD) of the proton, the mass radius of the proton, and the trace anomaly contribution to the proton mass. We observe possible structures in the total cross section energy dependence and find evidence for contributions beyond gluon exchange in the differential cross section close to threshold, both of which are consistent with contributions from open-charm intermediate states.

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

The genetics of aerotolerant growth in an alphaproteobacterium with a naturally reduced genome

Reduced genome bacteria are genetically simplified systems that facilitate biological study and industrial use. The free-living alphaproteobacterium Zymomonas mobilis has a naturally reduced genome containing fewer than 2,000 protein-coding genes. Despite its small genome, Z. mobilis thrives in diverse conditions including the presence or absence of atmospheric oxygen. However, insufficient characterization of essential and conditionally essential genes has limited broader adoption of Z. mobilis as a model alphaproteobacterium. Here, we use genome-scale CRISPRi-seq (clustered regularly interspaced short palindromic repeats interference sequencing) to systematically identify and characterize Z. mobilis genes that are conditionally essential for aerotolerant or anaerobic growth or are generally essential across both conditions. Comparative genomics revealed that the essentiality of most “generally essential” genes was shared between Z. mobilis and other Alphaproteobacteria, validating Z. mobilis as a reduced genome model. Among conditionally essential genes, we found that the DNA repair gene, recJ, was critical only for aerobic growth but reduced the mutation rate under both conditions. Further, we show that genes encoding the F1FO ATP synthase and Rhodobacter nitrogen fixation (Rnf) respiratory complex are required for the anaerobic growth of Z. mobilis. Combining CRISPRi partial knockdowns with metabolomics and membrane potential measurements, we determined that the ATP synthase generates membrane potential that is consumed by Rnf to power downstream processes. Rnf knockdown strains accumulated isoprenoid biosynthesis intermediates, suggesting a key role for Rnf in powering essential biosynthetic reactions. Our work establishes Z. mobilis as a streamlined model for alphaproteobacterial genetics, has broad implications in bacterial energy coupling, and informs Z. mobilis genome manipulation for optimized production of valuable isoprenoid-based bioproducts.

59 BASIC BIOLOGICAL SCIENCES↗