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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interplay of Surface and Interior Modes in Exciton–Phonon Coupling at the Nanoscale

Exciton-phonon coupling (EXPC) plays a key role in the optoelectronic properties of semiconductor nanocrystals (NCs), but a microscopic picture of EXPC is still lacking, particularly regarding the magnitude and scaling with NC size, the dependence on phonon frequency, and the role of the NC surface. The computational complexity associated with accurately describing excitons and phonons has limited previous theoretical studies of EXPC to small NCs, noninteracting electron-hole models, and/or a small number of phonon modes. We develop an atomistic approach for describing EXPC in NCs of experimentally relevant sizes. We validate our approach by calculating the reorganization energies, a measure of EXPC, for CdSe and CdSe-CdS core-shell NCs, finding good agreement with experimental measurements. We demonstrate that exciton formation distorts the NC lattice primarily along the coordinates of low-frequency acoustic modes. Modes at the NC surface play a significant role in smaller NCs while interior modes dominate for larger systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Heterogeneous Corrosion Pathways in Pt–Ni Nanododecahedra Revealed by In Situ Liquid Cell TEM

Unraveling nanoscale corrosion pathways is essential for understanding materials degradation mechanisms and designing corrosion-resistant metal alloys. Here, in this study, we directly visualize the corrosion of Pt–Ni nanododecahedra in 0.1 M HCl using liquid cell TEM. Each nanoparticle features a Ni-rich core and a Pt-rich frame. Our observation reveals that corrosion proceeds in two distinct stages: first the Ni-rich core dissolves without forming porosity, yielding small Pt nanocrystals and transient NiCl 2 ·6H 2 O at the retreating interfaces; then the Pt-rich frame fragments into ∼5 nm Pt 3 Ni nanocrystals that subsequently dissolve uniformly, accompanied by fleeting Pt chlorides. A percolation-based theory explains the observed behaviors: The core’s ∼8% Pt lies below the Pt connectivity threshold, preventing Pt scaffold formation, whereas the frame’s 48% Ni exceeds the Ni percolation threshold and collapses. Ordered Pt 3 Ni suppresses Ni percolation, thereby enforcing uniform dissolution. These findings reveal how composition and structural ordering govern heterogeneous corrosion in Pt–Ni architectured nanoparticles.

Liquid phase TEM↗
DOE OSTI2023

Structure of a HIV-1 IN-Allosteric inhibitor complex at 2.93 Å resolution: Routes to inhibitor optimization

HIV integrase (IN) inserts viral DNA into the host genome and is the target of the strand transfer inhibitors (STIs), a class of small molecules currently in clinical use. Another potent class of antivirals is the allosteric inhibitors of integrase, or ALLINIs. ALLINIs promote IN aggregation by stabilizing an interaction between the catalytic core domain (CCD) and carboxy-terminal domain (CTD) that undermines viral particle formation in late replication. Ongoing challenges with inhibitor potency, toxicity, and viral resistance motivate research to understand their mechanism. Here, we report a 2.93 Å X-ray crystal structure of the minimal ternary complex between CCD , CTD , and the ALLINI BI-224436. This structure reveals an asymmetric ternary complex with a prominent network of π-mediated interactions that suggest specific avenues for future ALLINI development and optimization.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

SBML Level 3: an extensible format for the exchange and reuse of biological models

Systems biology has experienced dramatic growth in the number, size, and complexity of computational models. To reproduce simulation results and reuse models, researchers must exchange unambiguous model descriptions. We review the latest edition of the Systems Biology Markup Language (SBML), a format designed for this purpose. A community of modelers and software authors developed SBML Level 3 over the past decade. Its modular form consists of a core suited to representing reaction-based models and packages that extend the core with features suited to other model types including constraint-based models, reaction-diffusion models, logical network models, and rule-based models. The format leverages two decades of SBML and a rich software ecosystem that transformed how systems biologists build and interact with models. More recently, the rise of multiscale models of whole cells and organs, and new data sources such as single-cell measurements and live imaging, has precipitated new ways of integrating data with models. We provide our perspectives on the challenges presented by these developments and how SBML Level 3 provides the foundation needed to support this evolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Formation and Evolution Simulations of Saturn, Including Composition Gradients and Helium Immiscibility

In this paper, the formation of Saturn is modeled by detailed numerical simulations according to the core-nucleated accretion scenario. Previous models are enhanced to include the dissolution of accreting planetesimals, composed of water ice, rock, and iron, in the gaseous envelope of the planet, leading to a nonuniform composition with depth. The immiscibility of helium in metallic hydrogen layers is also considered. The calculations start at a mass of 0.5 Earth masses and are extended to the present day. At 4.57 Gyr, the model, proceeding outward, has the following structure: (i) a central core composed of 100% heavy elements and molecules, (ii) a region with a decreasing heavy-element mass fraction, down to a value of 0.1, (iii) a layer of uniform composition with the helium mass fraction Y enhanced over the primordial value, (iv) a helium rain region with a gradient in Y, (v) an outer convective, adiabatic region with uniform composition in which Y is reduced from the primordial value, and (vi) the very outer layers where cloud condensation of the heavy elements occurs. Models of the distribution of heavy elements as a function of radius are compared with those derived to fit the observations of the Cassini mission, with rough qualitative agreement. The helium mass fraction in Saturn’s outer layers is estimated to be around 20%. Models are found that provide good agreement with Saturn’s intrinsic luminosity and radius.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Galaxy formation associated with active galaxies and the binding of rich clusters.

A mechanism is proposed for recent formation of dwarf galaxies in the vicinity of active radio galaxies. In the cores of rich clusters these dwarf galaxies are stripped of gas and eventually suffer tidal disruption. This leads us to suggest that the Coma cluster of galaxies may be bound by intergalactic halo-type stars.

Silk, J.↗
NASA NTRS1985

Formation of the giant planets and their satellite-ring systems - An overview

The origin of the outer planets and their satellite systems is discussed within the framework of astrophysical theories of the origin of stars and the nature of viscous accretion disks. The nature of the outer planet systems is reviewed, and the gas-instability and core-instability models of the origin of the outer planets are described. Critical tests of the models are discussed, showing that the core-instability model is favored. The main phases of evolution that the giant planets underwent during and after their formation are outlined, and the source of their current excess luminosity is considered in detail. The origin of the regular and irregular satellites of the outer planets is discussed, focusing on their formation in viscous accretion disks or by collision, and the possibility of capture by planets.

Pollack, J. B.↗
DOE OSTI2021

Synthesis of Core@Shell Cu-Ni@Pt-Cu Nano-Octahedra and Their Improved MOR Activity

Fabrication of 3d metal-based core@shell nanocatalysts with engineered Pt-surfaces provides an effective approach for improving the catalytic performance. The challenges in such preparation include shape control of the 3d metallic cores and thickness control of the Pt-based shells. Herein, we report a colloidal seed-mediated method to prepare octahedral CuNi@Pt-Cu core@shell nanocrystals using CuNi octahedral cores as the template. By precisely controlling the synthesis conditions including the deposition rate and diffusion rate of the shell-formation through tuning the capping ligand, reaction temperature, and heating rate, uniform Pt-based shells can be achieved with a thickness of < 1 nm. Furthermore, the resultant carbon-supported CuNi@Pt-Cu core@shell nano-octahedra showed superior activity in electrochemical methanol oxidation reaction (MOR) compared with the commercial Pt/C catalysts and carbon-supported CuNi@Pt-Cu nano-polyhedron counterparts, demonstrating that both the lattice strain and shape effects arising from the as-prepared CuNi@Pt-Cu octahedral nanocatalysts play a crucial role in MOR performance.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Raman scattering in the atmospheres of the major planets

A technique is developed to calculate the detailed effects of Raman scattering in an inhomogeneous anisotropically scattering atmosphere. The technique is applied to evaluations of Raman scattering by H2 in the atmosphere of the major planets. It is noted that Raman scattering produces an insufficient decrease in the blue and ultraviolet regions to explain the albedos of all planets investigated. For all major planets, the filling-in of solar line cores and the generation of the Raman-shifted ghosts of the Fraunhofer spectrum are observed. With regard to Uranus and Neptune, Raman scattering is seen to exert a major influence on the formation and profile of strong red and near infrared CH4 bands, and Raman scattering by H2 explains the residual intensity in the cores of these bands. Raman scattering by H2 must also be taken into account in the scattering of photons into the cores of saturated absorption bands.

Cochran, W. D.↗
NASA NTRS1995

Interstellar Alcohols

We have investigated the gas-phase chemistry in dense cores where ice mantles containing ethanol and other alcohols have been evaporated. Model calculations show that methanol, ethanol, propanol, and butanol drive a chemistry leading to the formation of several large ethers and esters. Of these molecules, methyl ethyl ether (CH3OC2H5) and diethyl ether (C2H5)2O attain the highest abundances and should be present in detectable quantities within cores rich in ethanol and methanol. Gas-phase reactions act to destroy evaporated ethanol and a low observed abundance of gas-phase C,H,OH does not rule out a high solid-phase abundance. Grain surface formation mechanisms and other possible gas-phase reactions driven by alcohols are discussed, as are observing strategies for the detection of these large interstellar molecules.

Charnley, S. B.↗
NASA NTRS1994

Einstein x ray observations of the core of the Shapley Supercluster in northern Centaurus

We present Einstein x ray observations of the core of the Shapley Supercluster, one of the richest and densest known mass concentrations in the local (z less than 0.1) universe. We used Imaging Proportional Counter (IPC) observations supplemented with data from the Einstein Slew Survey to determine the locations and structure of mass concentrations in the region. An x ray map composed of IPC observations of the central (10 deg x 10 deg) region of the Shapley Supercluster is presented. We present evidence that the X-ray clusters observed within 5 deg of the core of the supercluster are on average brighter than those of corresponding richness class distributed throughout the sky. However, we measure no significant difference in the galaxy formation efficiency of these cluster of galaxies compared to other, more isolated clusters. We also find one previously uncataloged cluster-sized mass concentration in the core of the Shapley Supercluster. This new cluster, 'SC 1327-312', is relatively x ray bright (F(sub x) = 1.1 + or - 0.2 x 10(exp -11) erg sec(exp -1) cm(exp -2)) and L(sub x) = 1.1 + or - 0.2 x 10(exp 44) erg sec(exp -1) within 10 minutes, assuming z = 0.0477, H(sub 0) = 50, q(sub 0) = 0). As SC 1327-312 lies well within an Abell radius of the richness R = 4 cluster Shapley 8 (A3558), we suggest it may contribute to an artificially high galaxy count and richness classification for shapley 8. From slew data, we estimate an x ray luminosity for Shapley 8 which is just half the mean luminosity of the four other R = 4 clusters observed by the IPC, further suggesting the richness classification to be an overestimate.

Breen, Jeffrey↗
NASA NTRS1981

Relict grains in chondrules

Attention is given to the fact that a significant fraction of the chondrules from ordinary chondrites contain silicate grains that survived the chondrule formation process without melting. Typically, these grains consist of coarse olivine, rarely orthopyroxene, crystals located in the core of chondrules and displaying a zoning that is inconsistent with crystallization from a silicate melt. It is noted that the relict grains still preserve the imprint of processes that occurred in the solar nebula and, in some cases, may include the isotopic record of interstellar grains. Information is presented on the chondrule precursor materials and the process of chondrule formation which was acquired by a compositional and textural study of three of the most unequilibrated type 3 ordinary chondrites.

Rambaldi, E. R.↗
NASA NTRS2003

Formation of Outer Planets: Overview

An overview of current theories of planetary formation, with emphasis on giant planets is presented. The most detailed models are based upon observation of our own Solar System and of young stars and their environments. Terrestrial planets are believe to grow via pairwise accretion until the spacing of planetary orbits becomes large enough that the configuration is stable for the age of the system. According to the prevailing core instability model, giant planets begin their growth by the accumulation of small solid bodies, as do terrestrial planets. However, unlike terrestrial planets, the growing giant cores become massive enough that they are able to accumulate substantial amounts of gas before the protoplanetary disk disspates. The primary questions regarding the core instability model is whether planets with small cores can accrete gaseous enveloples within the lifetimes of gaseous protoplanetary disks. The main alternative giant planet formation model is the disk instability model, in which gaseous planets form directly via gravitational instabilities within protoplanetary disks. Formation of giant planets via gas instability has never been demonstrated for realistic disk conditions. Moreover, this model has difficulty explaining the supersolar abundances of heavy elements in Jupiter and Saturn, and it does not explain the orgin of planets like Uranus and Neptune.

Lissauer, Jack↗
NASA NTRS1993

IRAS 21391 + 5802 - A study in intermediate mass star formation

We present infrared and millimeter wavelength observations of the cold IRAS source 21391 + 5802 and its associated molecular core. Infrared observations at lambda = 3.5 microns reveal a heavily obscured, central point source which is coincident with a compact lambda = 2.7 mm continuum and C18O emission region. The source radiates about 310 solar luminosities, primarily at FIR wavelengths, suggesting that it is a young stellar object of intermediate mass. The steeply rising spectral energy distribution and the large fraction of the system mass residing in circumstellar material imply that IRAS 21391 + 5802 is in an early stage of evolution. The inferred dust temperature indicates a temperature gradient in the core. A comprehensive model for the surrounding core of dust and gas is devised to match the observed dust continuum emission and multitransition CS emission from this and previous studies. We find a r exp -1.5 +/- 0.2 density gradient consistent with that of a gravitationally evolved core and a total core mass of 380 solar masses. The observed dust emission is most consistent with a lambda exp -1.5 - lambda exp -2 dust emissivity law; for a lambda exp -2 law, the data are best fit by a mass opacity coefficient of 3.6 x 10 exp -3 sq cm/g at lambda = 1.25 mm.

Wilking, Bruce↗
NASA NTRS2010

A Generalized Logical Format for Inter-Calibrated Brightness Temperatures for the Global Precipitation Measurement Mission

An important aspect of the GPM mission is the merging of precipitation data from multiple radiometers on different satellites. This requires that each radiometer be consistently calibrated and that each be intercalibrated with a mission reference standard. For GPM the reference standard is to be the core satellite carrying a dual frequency precipitation radar and a well calibrated conically scanning radiometer. This paper describes a common format for representing these intercalibrated brightness temperatures which will be used for all radiometer products from GPM partner satellites. The use of common formats ensures that users obtain all the required information and also facilitates the rain retrieval algorithm code preparation as it can always except to have the data that it needs for the retrieval.

Stocker, Erich Franz↗
DOE OSTI2025

Experimental Characterization of Hydrogen Diffusion in Shale Rocks for Geologic Storage Applications

As global energy systems undergo a transition to cleaner alternatives, geologic hydrogen storage has emerged as a promising solution for large-scale energy storage. A critical factor in determining the feasibility of this approach is the effectiveness of caprock formations, such as shale, in preventing hydrogen migration. This study investigates the diffusion behavior of hydrogen through shale to assess its suitability as a caprock for geologic hydrogen storage. Using a novel double-seal core holder design and a through-diffusion apparatus, hydrogen diffusion was measured through shale rock from the Eagle Ford and Wolfcamp Formations under dry conditions. These measurements were complemented by microstructural and mineralogical analyses using low-pressure nitrogen adsorption and X-ray diffraction. The effective diffusion coefficient of hydrogen in these shale caprocks ranged from 2.51 × 10 –8 to 9.85 × 10 –8 m 2 /s. Notably, we observed that the diffusion behavior was more related to the pore network structure and could not be attributed to differences in the total pore volume between shale types alone. Here, to further understand the role of pore network complexity, a fractal pore model was developed to correlate tortuosity with the fractal dimension of the pore structure (a measure of pore network complexity). The proposed model closely matched tortuosity values obtained from diffusion experiments, outperforming existing theoretical tortuosity–porosity correlations. These findings provide key quantitative parameters needed to assess the feasibility of geologic hydrogen storage as well as insights that can be applied to hydrogen storage in a range of geologic formations.

08 HYDROGEN↗
DOE OSTI2022

The formation of discs in the interior of AGB stars from the tidal disruption of planets and brown dwarfs

ABSTRACT A significant fraction of isolated white dwarfs host magnetic fields in excess of a MegaGauss. Observations suggest that these fields originate in interacting binary systems where the companion is destroyed thus leaving a singular, highly magnetized white dwarf. In post-main-sequence evolution, radial expansion of the parent star may cause orbiting companions to become engulfed. During the common envelope phase, as the orbital separation rapidly decreases, low-mass companions will tidally disrupt as they approach the giant’s core. We hydrodynamically simulate the tidal disruption of planets and brown dwarfs, and the subsequent accretion disc formation, in the interior of an asymptotic giant branch star. Compared to previous steady-state simulations, the resultant discs form with approximately the same mass fraction as estimated but have not yet reached steady state and are morphologically more extended in height and radius. The long-term evolution of the disc and the magnetic fields generated therein require future study.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2001

Spectroscopic diagnostics of organic chemistry in the protostellar environment

A combination of astronomical observations, laboratory studies, and theoretical modelling is necessary to determine the organic chemistry of dense molecular clouds. We present spectroscopic evidence for the composition and evolution of organic molecules in protostellar environments. The principal reaction pathways to complex molecule formation by catalysis on dust grains and by reactions in the interstellar gas are described. Protostellar cores, where warming of dust has induced evaporation of icy grain mantles, are excellent sites in which to study the interaction between gas phase and grain-surface chemistries. We investigate the link between organics that are observed as direct products of grain surface reactions and those which are formed by secondary gas phase reactions of evaporated surface products. Theory predicts observable correlations between specific interstellar molecules, and also which new organics are viable for detection. We discuss recent infrared observations obtained with the Infrared Space Observatory, laboratory studies of organic molecules, theories of molecule formation, and summarise recent radioastronomical searches for various complex molecules such as ethers, azaheterocyclic compounds, and amino acids.

Ethers/analysis/chemical synthesis/chemistry↗