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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Long-term bat abundance in sagebrush steppe

Bats of western North America face many threats, but little is known about current population changes in these mammals. We compiled 283 surveys from 49 hibernacula over 32 years to investigate population changes of Townsend’s big-eared bats (Corynorhinus townsendii townsendii) and western small-footed myotis (Myotis ciliolabrum) in Idaho, USA. This area comprises some of the best bat habitat in the western USA, but is threatened by land-use change. Bats in this area also face invasion by the pathogen causing white-nose syndrome. Little is known about long-term trends of abundance of these two species. In our study, estimated population changes for Townsend’s big-eared bats varied by management area, with relative abundance increasing by 186% and 326% in two management areas, but decreasing 55% in another. For western small-footed myotis, analysis of estimated population trend was complicated by an increase in detection of 141% over winter. After accounting for differences in detection, this species declined region-wide by 63% to winter of 1998–1999. The population fully recovered by 2013–2014, likely because 12 of 23 of its hibernacula were closed to public access from 1994 to 1998. Our data clarify long-term population patterns of two bat species of conservation concern, and provide important baseline understanding of western small-footed myotis prior to the arrival of white-nose syndrome in this area.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Energy of injection-induced seismicity predicted from in-situ experiments

The ability to predict the magnitude of an earthquake caused by deep fluid injections is an important factor for assessing the safety of the reservoir storage and the seismic hazard. Here, we propose a new approach to evaluate the seismic energy released during fluid injection by integrating injection parameters, induced aseismic deformation, and the distance of earthquake sources from injection. We use data from ten injection experiments performed at a decameter scale into fault zones in limestone and shale formations. We observe that the seismic energy and the hydraulic energy similarly depend on the injected fluid volume (V), as they both scale as V 3/2 . They show, however, a large discrepancy, partly related to a large aseismic deformation. Therefore, to accurately predict the released seismic energy, aseismic deformation should be considered in the budget through the residual deformation measured at the injection. Alternatively, the minimal hypocentral distance from injection points and the critical fluid pressure for fault reactivation can be used for a better prediction of the seismic moment in the total compilation of earthquakes observed during these experiments. Complementary to the prediction based only on the injected fluid volume, our approach opens the possibility of using alternative monitoring parameters to improve traffic-light protocols for induced earthquakes and the regulation of operational injection activities.

58 GEOSCIENCES↗
DOE OSTI2024

X-ray diffraction under grazing incidence conditions

Material properties frequently relate to structures at or near surfaces, particularly in thin films. As a result, it is essential to understand these structures at the molecular and atomistic levels. The most accurate and widely used techniques for characterizing crystallographic order are based on X-ray diffraction. When dealing with thin films or interfaces, standard approaches, such as single crystal or powder diffraction, are not suitable. However, X-ray diffraction under grazing incidence conditions can provide the required information. Here, in this Primer, grazing incidence X-ray diffraction (GIXD) is comprehensively introduced, starting from basic considerations on X-ray diffraction at crystals with reduced dimensionality and the optical properties of X-rays, followed by a more in-depth description of an experimental performance, including X-ray sources, goniometers and detectors. Experimental errors, limitations and reproducibility are discussed. Various applications, from highly ordered inorganic single crystal surfaces to weakly ordered polymer thin films, are presented to illustrate the potential of GIXD. Data visualizations, representations and evaluation strategies are summarized, based on the example of anthracene thin films. The Primer compiles information relevant to perform high-quality GIXD experiments, evaluate data and interpret results, to extend knowledge about X-ray diffraction from surfaces, interfaces and thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Diffraction data of core-shell nanoparticles from an X-ray free electron laser

X-ray free-electron lasers provide novel opportunities to conduct single particle analysis on nanoscale particles. Coherent diffractive imaging experiments were performed at the Linac Coherent Light Source (LCLS), SLAC National Laboratory, exposing single inorganic core-shell nanoparticles to femtosecond hard-X-ray pulses. Each facetted nanoparticle consisted of a crystalline gold core and a differently shaped palladium shell. Scattered intensities were observed up to about 7 nm resolution. Analysis of the scattering patterns revealed the size distribution of the samples, which is consistent with that obtained from direct real-space imaging by electron microscopy. Furthermore, scattering patterns resulting from single particles were selected and compiled into a dataset which can be valuable for algorithm developments in single particle scattering research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Syntheses, structures, and 1 H, 13 C{ 1 H} and 119 Sn{ 1 H} NMR chemical shifts of a family of trimethyltin alkoxide, amide, halide and cyclopentadienyl compounds

The synthesis and full characterization, including Nuclear Magnetic Resonance (NMR) data ( 1 H, 13 C{ 1 H} and 119 Sn{ 1 H}), for a series of Me 3 SnX (X = O-2,6-tBu 2 C 6 H 3 (1), (Me 3 Sn)N(2,6- i Pr 2 C 6 H 3 ) (3), NH-2,4,6- t Bu 3 C 6 H 2 (4), N(SiMe 3 ) 2 (5), NEt 2 , C 5 Me 5 (6), Cl, Br, I, and SnMe 3 ) compounds in benzene-d 6 , toluene-d 8 , dichloromethane-d 2 , chloroform-d 1 , acetonitrile-d 3 , and tetrahydrofuran-d 8 are reported. The X-ray crystal structures of Me 3 Sn(O-2,6- t Bu 2 C 6 H 3 ) (1), Me 3 Sn(O-2,6- i Pr 2 C 6 H 3 ) (2), and (Me 3 Sn)(NH-2,4,6- t Bu 3 C 6 H 2 ) (4) are also presented. As a result, these compiled data complement existing literature data and ease the characterization of these compounds by routine NMR experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionals for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ligand-induced dependence of charge transfer in nanotube–quantum dot heterostructures

As a model system to probe ligand-dependent charge transfer in complex composite heterostructures, we fabricated double-walled carbon nanotube (DWNT) – CdSe quantum dot (QD) composites. Whereas the average diameter of the QDs probed was kept fixed at ~4.1 nm and the nanotubes analyzed were similarly oxidatively processed, by contrast, the ligands used to mediate the covalent attachment between the QDs and DWNTs were systematically varied to include p-phenylenediamine (PPD), 2-aminoethanethiol (AET), and 4-aminothiophenol (ATP). Herein, we have put forth a unique compilation of complementary data from experiment and theory, including results from transmission electron microscopy (TEM), near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, Raman spectroscopy, electrical transport measurements, and theoretical modeling studies, in order to fundamentally assess the nature of the charge transfer between CdSe QDs and DWNTs, as a function of the structure of various, intervening bridging ligand molecules. Specifically, we correlated evidence of charge transfer as manifested by changes and shifts associated with NEXAFS intensities, Raman peak positions, and threshold voltages both before and after CdSe QD deposition onto the underlying DWNT surface. Importantly, for the first time ever in these types of nanoscale composite systems, we have sought to use theoretical modeling to justify and account for our experimental results. Finally, our overall data suggest that (i) QD coverage density on the DWNTs varies, based upon the different ligand pendant groups used and that (ii) the presence of a π-conjugated carbon framework within the ligands themselves and the electron affinity of the pendant groups collectively play important roles in the resulting charge transfer from QDs to the underlying CNTs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Polyolefin plastic waste hydroconversion to fuels, lubricants, and waxes: a comparative study

Hydroconversion technologies have surged to the forefront of deconstructing plastic waste. Recent studies have been performed over several catalysts with varying conditions and plastics that make comparisons difficult. We compile and compare data from the literature by introducing various metrics and perform a simple energy analysis. We draw mechanistic similarities to and differences from the past literature on small alkane hydroconversion and leverage the former to propose standard approaches to tune product selectivity. We exemplify the plastics materials gap and the challenges it creates. Lastly, we discuss the current limitations and suggest future work.

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

Evaluating fast methods for static polarizabilities on extended conjugated oligomers

Given the importance of accurate polarizability calculations to many chemical applications, coupled with the need for efficiency when calculating the properties of sets of molecules or large oligomers, we present a benchmark study examining possible calculation methods for polarizable materials. We first investigate the accuracy of the additive model used in GFN2, a highly-efficient semi-empirical tight-binding method, and the D4 dispersion model, comparing its predicted additive polarizabilities to ωB97XD results for a subset of PubChemQC and a compiled benchmark set of molecules spanning polarizabilities from approximately 3 Å 3 to 600 Å 3 , with some compounds in the range of approximately 1200–1400 Å 3 . Although we find additive GFN2 polarizabilities, and thus D4, to have large errors with polarizability calculations on large conjugated oligomers, it would appear an empirical quadratic correction can largely remedy this. We also compare the accuracy of DFT polarizability calculations run using basis sets of varying size and level of augmentation, determining that a non-augmented basis set may be used for large, highly polarizable species in conjunction with a linear correction factor to achieve accuracy extremely close to that of aug-cc-pVTZ.

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

Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods

We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations. We screened over 160 billion molecules from ZINC15 and GDB-17 chemical databases for structural similarity to known LOHCs and employed a data-driven selection criterion connecting molecular features with dehydrogenation enthalpy. This scoring criterion effectively predicts dehydrogenation enthalpies from SMILES strings, streamlining the LOHC screening process. After rigorous screening and down-selection, we compiled a database of 3000 dehydrogenation reactions for the most promising LOHC candidates, setting the stage for future selection based on kinetics and catalysis. This work demonstrates the significant impact of integrating quantum chemistry and cheminformatics in materials discovery, accelerating the selection process while reducing experimental efforts and time. By proposing new molecules as prospective LOHC candidates, our study provides a valuable resource for researchers and engineers in the development of advanced LOHC systems and showcases a successful approach for high-throughput discovery, contributing to more efficient and sustainable energy storage solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Raman spectroscopic study of anhydrous and hydrous REE phosphates, oxides, and hydroxides

Rare earth elements (REE) include the lanthanides (La–Lu), Y, and Sc which are critical elements for the green energy transition. The REE show a decrease in ionic radii with increased atomic numbers, which results in a so-called lanthanide contraction systematically affecting crystal structures and mineral properties. Here we present a compilation of reference Raman spectra of ten REE sesquioxides (A-, B- and C-type), five REE hydroxides, eight xenotime-structured REE phosphate endmembers and two solid solutions, seven monazite-structured REE phosphate endmembers and two solid solutions and seven rhabdophane endmembers with up to five Ce 1–x LREE x rhabdophane solid solutions (LREE = La–Gd). Raman mode assignment is based on a detailed literature review summarizing existing analytical work and theoretical calculations and systematic trends observed in this study by analyzing different REE-bearing solids. Here, the wavenumbers of the main REE-O Raman band systematically increase with decreasing ionic radii forming discrete linear trends within isostructural mineral groups, that can be used to estimate the REE-O mode in other solids with known REE-O coordination numbers. Photoluminescence using 266 nm, 532 nm and 633 nm excitation laser wavelengths for REE-bearing oxides, hydroxides, anhydrous and hydrous phosphates is also presented providing a new framework for identifying REE-phases in phosphate-bearing natural mineral deposits.

58 GEOSCIENCES↗
DOE OSTI2024

Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)

Leveraging the chemical data available in legacy formats such as publications and patents is a significant challenge for the community. Automated reaction mining offers a promising solution to unleash this knowledge into a learnable digital form and therefore help expedite materials and reaction discovery. However, existing reaction mining toolkits are limited to single input modalities (text or images) and cannot effectively integrate heterogeneous data that is scattered across text, tables, and figures. In this work, we go beyond single input modalities and explore multimodal large language models (MLLMs) for the analysis of diverse data inputs for automated electrosynthesis reaction mining. We compiled a test dataset of 65 articles (MERMES-T24 set) and employed it to benchmark five prominent MLLMs against two critical tasks: (i) reaction diagram parsing and (ii) resolving cross-modality data interdependencies. The frontrunner MLLM achieved ≥96% accuracy in both tasks, with the strategic integration of single-shot visual prompts and image pre-processing techniques. We integrate this capability into a toolkit named MERMES (multimodal reaction mining pipeline for electrosynthesis). Our toolkit functions as an end-to-end MLLM-powered pipeline that integrates article retrieval, information extraction and multimodal analysis for streamlining and automating knowledge extraction. This work lays the groundwork for the increased utilization of MLLMs to accelerate the digitization of chemistry knowledge for data-driven research.

Leong, Shi Xuan↗
DOE OSTI2026

ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations

We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer–solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent conditions, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2025

Advanced silicone materials for soft actuator applications

Soft actuators are at the forefront of the innovation tide in medicine, manufacturing, and aerospace because they are able to mimic the behavior of biological tissue and adapt to complex, unstructured environments. Of all the materials used, silicone-based elastomers have drawn enormous attention since they offer a superb combination of mechanical flexibility, biocompatibility, thermal stability, and long-term durability. In the past few years, there has also been a rapid pace of material evolution, additive manufacturing, and biointegration that has enhanced the performance and applications of silicone-based soft actuators. However, there is no focused and timely review compiling these advances. This review seeks to address that need by critically discussing recent advancements in advanced silicone materials, exploring new fabrication methodologies, and discussing emerging applications that range from wearable devices to implantable robotics. We also present suggestions for directions and the problems which must be addressed in order to further develop the performance and potential of silicone-based soft actuators, justifying the relevance and urgency of this effort.

biocompatibility↗
DOE OSTI2016

Planck intermediate results: XXXI. Microwave survey of Galactic supernova remnants

The all-sky Planck survey in 9 frequency bands was used in this paper to search for emission from all 274 known Galactic supernova remnants. Of these, 16 were detected in at least two Planck frequencies. The radio-through-microwave spectral energy distributions were compiled to determine the mechanism for microwave emission. In only one case, IC 443, is there high-frequency emission clearly from dust associated with the supernova remnant. In all cases, the low-frequency emission is from synchrotron radiation. As predicted for a population of relativistic particles with energy distribution that extends continuously to high energies, a single power law is evident for many sources, including the Crab and PKS 1209-51/52. A decrease in flux density relative to the extrapolation of radio emission is evident in several sources. Their spectral energy distributions can be approximated as broken power laws, S ν ∝ ν -α , with the spectral index, α, increasing by 0.5–1 above a break frequency in the range 10–60 GHz. Finally, the break could be due to synchrotron losses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Search for gamma-ray emission from Galactic novae with the Fermi -LAT

Context. A number of novae have been found to emit high-energy gamma rays (>100 MeV). However, the origin of this emission is not yet understood. We report on the search for gamma-ray emission from 75 optically detected Galactic novae in the first 7.4 years of operation of the Fermi Large Area Telescope using the Pass 8 data set. Aims. We compile an optical nova catalog including light curves from various resources and estimate the optical peak time and optical peak magnitude in order to search for gamma-ray emission to determine whether all novae are gamma-ray emitters. Methods. We repeated the analysis of the six novae previously identified as gamma-ray sources and developed a unified analysis strategy that we then applied to all novae in our catalog. We searched for emission in a 15 day time window in two-day steps ranging from 20 days before to 20 days after the optical peak time. We performed a population study with Monte Carlo simulations to set constraints on the properties of the gamma-ray emission of novae. Results. Two new novae candidates have been found at ~ 2σ global significance. Although these two novae candidates were not detected at a significant level individually, taking them together with the other non-detected novae, we found a sub-threshold nova population with a cumulative 3σ significance. We report the measured gamma-ray flux for detected sources and flux upper limits for novae without significant detection. Lastly, our results can be reproduced by several gamma-ray emissivity models (e.g., a power-law distribution with a slope of 2), while a constant emissivity model (i.e., assuming novae are standard candles) can be rejected.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A collection of model stellar spectra for spectral types B to early-M

Context. Models of stellar spectra are necessary for interpreting light from individual stars, planets, integrated stellar populations, nebulae, and the interstellar medium. Aims. We provide a comprehensive and homogeneous collection of synthetic spectra for a wide range of atmospheric parameters and chemical compositions. Methods. We compile atomic and molecular data from the literature. We adopt the largest and most recent set of ATLAS9 model atmospheres, and use the radiative code ASSϵT. Results. The resulting collection of spectra is made publicly available at medium and high-resolution (R ≡ λ/δλ = 10 000, 100 000 and 300 000) spectral grids, which include variations in effective temperature between 3500 K and 30 000 K, surface gravity (0 ≤ log g ≤ 5), and metallicity (-5 ≤ [Fe/H] ≤ +0:5), spanning the wavelength interval 120–6500 nm. A second set of denser grids with additional dimensions, [α/Fe] and micro-turbulence, are also provided (covering 200–2500 nm). We compare models with observations for a few representative cases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Planck 2018 results

We report on the implications for cosmic inflation of the 2018 release of the Planck cosmic microwave background (CMB) anisotropy measurements. The results are fully consistent with those reported using the data from the two previous Planck cosmological releases, but have smaller uncertainties thanks to improvements in the characterization of polarization at low and high multipoles. Planck temperature, polarization, and lensing data determine the spectral index of scalar perturbations to be n s = 0.9649 ± 0.0042 at 68% CL. We find no evidence for a scale dependence of n s , either as a running or as a running of the running. The Universe is found to be consistent with spatial flatness with a precision of 0.4% at 95% CL by combining Planck with a compilation of baryon acoustic oscillation data. The Planck 95% CL upper limit on the tensor-to-scalar ratio, r0.002 < 0.10, is further tightened by combining with the BICEP2/Keck Array BK15 data to obtain r 0.002 < 0.056. In the framework of standard single-field inflationary models with Einstein gravity, these results imply that: (a) the predictions of slow-roll models with a concave potential, V"(Φ) < 0, are increasingly favoured by the data; and (b) based on two different methods for reconstructing the inflaton potential, we find no evidence for dynamics beyond slow roll. Three different methods for the non-parametric reconstruction of the primordial power spectrum consistently confirm a pure power law in the range of comoving scales 0.005 Mpc -1 ≲ k ≲ 0.2 Mpc -1 . A complementary analysis also finds no evidence for theoretically motivated parameterized features in the Planck power spectra. For the case of oscillatory features that are logarithmic or linear in k, this result is further strengthened by a new combined analysis including the Planck bispectrum data. The new Planck polarization data provide a stringent test of the adiabaticity of the initial conditions for the cosmological fluctuations. In correlated, mixed adiabatic and isocurvature models, the non-adiabatic contribution to the observed CMB temperature variance is constrained to 1.3%, 1.7%, and 1.7% at 95% CL for cold dark matter, neutrino density, and neutrino velocity, respectively. Planck power spectra plus lensing set constraints on the amplitude of compensated cold dark matter-baryon isocurvature perturbations that are consistent with current complementary measurements. The polarization data also provide improved constraints on inflationary models that predict a small statistically anisotropic quadupolar modulation of the primordial fluctuations. However, the polarization data do not support physical models for a scale-dependent dipolar modulation. All these findings support the key predictions of the standard single-field inflationary models, which will be further tested by future cosmological observations.

79 ASTRONOMY AND ASTROPHYSICS↗