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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Leveraging electron-phonon interaction to enhance the thermoelectric power factor in graphene-like semimetals

Electron-phonon interactions (EPIs) are presumably detrimental for thermoelectric performance in semiconductors because they limit carrier mobility. Here we show that enhanced EPIs with strong energy dependence offer an intrinsic pathway to a significant increase in the Seebeck coefficient and the thermoelectric power factor, particularly in the context of two-dimensional (2D) graphene-like Dirac bands. The increase is realized by enabling electron energy filtering through preferential scattering of electron/hole carriers. We prove this concept by implementing first-principles computational methods with explicit treatment of EPIs for a 2D gapless MoS 2 allotrope, which has both massless Dirac bands and a heavy-fermion state that acts as the filter. We determine that the optimal location of the heavy state and hence the onset of the filtering process is at the Dirac point. Our study opens an avenue for attaining ultrahigh power factors via engineering the EPIs in graphene-like semimetals or identifying new compounds that intrinsically possess the featured electronic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Electronic transport and thermoelectricity in the selenospinel Cu 6—x Fe 4+x Sn 12 Se 32

Here, we report a study of selenospinel Cu 6—x Fe 4+x Sn 12 Se 32 (x = 0, 1, 2) single crystals, which crystallize in a cubic structure with the F$d$$\overline{3}$$m$ space group, and show typical semiconducting behavior. The large discrepancy between the activation energy for electrical conductivity E ρ (32.3–69.8 meV), and for thermopower E S (3.2–11.5 meV), indicates a polaronic transport mechanism between 350 and 50 K. With decreasing temperature, it evolves into variable-range hopping conduction. Furthermore, the heat capacity shows a hump around 25(5) K and diverges from the Debye T 3 law at low temperatures, indicating the observation of structural glassy features in these crystalline solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Simulation studies of R 2 (Δη,Δφ) and P 2 (Δη,Δφ) correlation functions in pp collisions with the PYTHIA and HERWIG models

We report studies of charge-independent (CI) and charge-dependent (CD) two-particle differential-number correlation functions, R 2 (Δη,Δφ), and transverse momentum (p T ) correlation functions, P 2 (Δη,Δφ), of charged particles in √s = 2.76 TeV pp collisions with the PYTHIA and HERWIG models. Model predictions are presented for inclusive charged hadrons (h ± ), as well as pions (π ± ), kaons (K ± ), and (anti-)protons (p¯/p) in the ranges 0.2 < p T ≤ 2.0 GeV/c, 2.0 < p T ≤ 5.0 GeV/c, and 5.0 < p T ≤ 30.0 GeV/c, with full azimuthal coverage in the range |η| < 1.0. We compare the model predictions for the strength and shape of the R 2 and P 2 correlators as these pertain to recent measurements by the ALICE collaboration. The R 2 and P 2 correlation functions estimated with PYTHIA and HERWIG exhibit qualitatively similar near-side and away-side correlation structures but feature important differences. Here, our analysis indicates that comparative studies of R 2 and P 2 correlation functions would provide valuable insight towards the understanding of particle production in pp collisions, and by extension, should also be useful in studies of heavy-ion collisions. Comparison of the Δη dependence of R 2 and P 2 could contribute, in particular, to a better understanding and modeling of the angular ordering of particles produced by hadronization in jets, as well as a better description of jet fragmentation functions of identified species at low momentum fraction (z).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Colloquium : Physical properties of group-IV monochalcogenide monolayers

The state-of-the-art knowledge of ferroelectric and ferroelastic group-IV monochalcogenide monolayers is surveyed. These semiconductors feature remarkable structural and mechanical properties, such as a switchable in-plane spontaneous polarization, soft elastic constants, structural degeneracies, and thermally driven two-dimensional structural transformations. Additionally, these 2D materials display selective valley excitations, valley Hall effects, and persistent spin helix behavior. After a description of their Raman spectra, a discussion of optical properties arising from their lack of centrosymmetry (such as an unusually strong second-harmonic intensity, large bulk photovoltaic effects, photostriction, and tunable exciton binding energies) is provided as well. Here, the physical properties observed in these materials originate from (correlate with) their intrinsic and switchable electric polarization, and the physical behavior hereby reviewed could be of use in nonvolatile memory, valleytronic, spintronic, and optoelectronic devices: these 2D multiferroics enrich and diversify the 2D material toolbox.

2D ferroelectrics↗
DOE OSTI2022

A round-robin approach provides a detailed assessment of biomolecular small-angle scattering data reproducibility and yields consensus curves for benchmarking

Through an expansive international effort that involved data collection on 12 small-angle X-ray scattering (SAXS) and four small-angle neutron scattering (SANS) instruments, 171 SAXS and 76 SANS measurements for five proteins (ribonuclease A, lysozyme, xylanase, urate oxidase and xylose isomerase) were acquired. From these data, the solvent-subtracted protein scattering profiles were shown to be reproducible, with the caveat that an additive constant adjustment was required to account for small errors in solvent subtraction. Further, the major features of the obtained consensus SAXS data over the q measurement range 0–1 Å −1 are consistent with theoretical prediction. The inherently lower statistical precision for SANS limited the reliably measured q -range to <0.5 Å −1 , but within the limits of experimental uncertainties the major features of the consensus SANS data were also consistent with prediction for all five proteins measured in H 2 O and in D 2 O. Thus, a foundation set of consensus SAS profiles has been obtained for benchmarking scattering-profile prediction from atomic coordinates. Additionally, two sets of SAXS data measured at different facilities to q > 2.2 Å −1 showed good mutual agreement, affirming that this region has interpretable features for structural modelling. SAS measurements with inline size-exclusion chromatography (SEC) proved to be generally superior for eliminating sample heterogeneity, but with unavoidable sample dilution during column elution, while batch SAS data collected at higher concentrations and for longer times provided superior statistical precision. Careful merging of data measured using inline SEC and batch modes, or low- and high-concentration data from batch measurements, was successful in eliminating small amounts of aggregate or interparticle interference from the scattering while providing improved statistical precision overall for the benchmarking data set.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Biomimetic, Soft-Material Synapse for Neuromorphic Computing: from Device to Network

Neuromorphic computing refers to a variety of brain-inspired computers, devices, and models inspired by the interconnectivity, performance, and energy efficiency of the human brain. Unlike the ubiquitous von Neumann computer architectures with complex processor cores and sequential computation, biological neurons and synapses operate by storing and processing information simultaneously with the capacity of flexible adaptation resulting in massive computational capability with much less power consumption. The search for a synaptic material which can closely imitate bio-synapse has led to an alamethicin-doped, synthetic biomembrane which can emulate key synaptic functions due to generic memristive property enabling learning and computation. This two-terminal, biomolecular memristor, in contrast to its solid-state counterparts, features similar structure, switching mechanism, and ionic transport modality as biological synapses while consuming considerably lower power. In this paper, we outline a methodology for using this biomolecular synapse to build neural networks capable of solving real-world problems. The physical mechanism underlying its volatile memristance is explored followed by the development of a model of this device for circuit simulation. We outline a circuit design technique to integrate this synapse with solid-state neuron circuit for hardware implementation. Based on these results, we develop a high level simulation framework and use a training scheme called Evolutionary Optimization for Neuromorphic System (EONS) to generate networks for solving two problems, namely iris dataset classification and EEG classification task. The small network size and comparable to state-of-the-art accuracy of these preliminary networks show its potential to enhance synaptic functionality in next generation neuromorphic hardware.

Sakib hasan, Md↗
DOE OSTI2026

Scalable Computation of Topological Abstractions for Scalar Data

Topological data analysis has become an important tool for large scale scalar data analysis and visualization, efficiently extracting the inherent structure and features of interest of the data. However, with growing dataset sizes and complexity, it is increasingly becoming infeasible to compute topological abstractions of interest in serial and on single machines. This paper presents the state of the art in the scalable computation of topological abstractions on scalar data, in shared memory parallel on single machines, and in distributed memory parallel on multiple machines. We highlight results for set‐based, graph‐based and complex‐based abstractions and organize the state of the art based on this taxonomy. The paper identifies parallelization and distribution techniques common in topological algorithms and highlights further areas of interest with underdeveloped efforts.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Organic carbon enables the biotic engineering of beneficial soil structure in Profundihumic and Haplic Ferralsols

We investigated how organic matter may, directly and indirectly, modify the porosity of Ferralsols, that is, deeply weathered soils of the tropics and subtropics. Although empirical and anecdotal evidence suggests that organic matter accumulation may increase porosity, a mechanistic understanding of the processes underlying this beneficial effect is lacking, especially so for Ferralsols. To achieve our end, we leveraged the fact that the Profundihumic qualifier of Ferralsols (PF) is distinguished from Haplic Ferralsols (HF) by both a much larger average carbon content in the first 1 m of soil depth (19 kg C m -3 in PF vs. 10 kg C m -3 in HF) and a significantly lower bulk density (1.05 ± 0.08 kg L -1 in PF vs. 1.21 ± 0.05 kg L -1 in HF). Through exhaustive modelling of carbon – bulk density relationships, we demonstrate that the lower bulk density of PF cannot be satisfactorily explained by a simple dilution effect. Rather, we found that bulk density correlated with carbon content when combined with carbon: nitrogen ratio (r 2 = 0.51), black carbon content (r 2 = 0.75), and Δ 14 C (r 2 =0.81). Total pore space was greater in PF (61± 3%) than in HF (55 ± 2%), but x-ray computed tomography revealed that pore space inside soil aggregates of 4–5 mm diameter does not vary between the studied Ferralsols. We further observed nearly twice as many roots and burrows in PF compared with HF. We thus infer that the mechanism responsible for the increase in porosity is most likely an enhancement of resource availability (e.g., energy, carbon, and nutrients) for the organisms (earthworms, ants, termites, etc.) that physically displace soil particles and promote soil aggregation. As a result of increased resource availability, soil organisms can create especially the mesoscale structural soil features necessary for unrestricted water flow and rapid gas exchange. In conclusion, this insight paves the way for the development of land management technologies to optimize the physical shape and capacity of the soil bioreactor.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Quantifying Trapped Powder in Electron Beam Powder Bed Fusion

Abstract Electron beam powder bed fusion (PBF-EB) shows great potential for manufacturing complex parts including those with internal cavities for heat exchanger, manifold systems, or energy absorption purposes. PBF-EB allows for the manufacture of channel geometries without the need for support structures. Due to the nature of the powder spreading process, powder feedstock is often trapped in intentionally manufactured cavities. This trapped powder can often be difficult to remove and can disturb the intended flow of fluid through the cavity or damage downstream components in its use case. These trapped powder particles present a risk of contamination and component failure if not completely evacuated. Ti6Al4V is a choice material for aerospace applications due to its high strength to weight ratio and its composition as a nonferrous metal; however, in weight sensitive applications excess entrapped powders or powders loosely attached to the surface could cause undesirable weight increases. The inherent spreading process of PBF-EB is different than laser powder bed fusion (PBF-LB) in its operational temperature, sintering. In addition, PBF-EB is less commonly studied in literature compared to its PBF-LB counterpart, and as a result the complexity of the semi-sintered powder and its spreading behavior are not well understood. Prior work has investigated the difficulty in removing trapped powder from PBF-EB, but these studies do not address how to quantify the amount of trapped powder in the cavity. Thus, an accurate method to measure the amount of trapped powder in the cavity must be investigated. In this work, Ti6Al4V coupons were manufactured with horizontal and vertical cavities of three different sizes. Archimedes testing allows for the determination of density differences caused by porosity and trapped powders by measuring mass and volumetric dispersion. Computed tomography (CT) is well suited for segmenting the internal structure and features of a part and has been studied for applications including voids, porosity, and dross. Thus, CT was explored as a method for evaluating trapped powder content in this work. The volumetric representation of the segmentation of the reconstructed CT volume can vary greatly depending on the input filter and thresholding methods. In this study, four different types of segmentation approaches were evaluated to determine the best approach for segmenting the volume as compared to an operator labeled ground truth. The percentage density results from the Archimedes testing were compared to the volumetric percent density from the computed tomography approach. Differences in packing density between two different internal channel features were investigated. Overall, this work sought to validate the use of computed tomography for the detection of trapped powders and present a framework for volumetric segmentation.

Johnstone, Brian↗
DOE OSTI2014

WE-D-BRF-01: FEATURED PRESENTATION - Investigating Particle Track Structures Using Fluorescent Nuclear Track Detectors and Monte Carlo Simulations

Purpose: To report on the efforts funded by the AAPM seed funding grant to develop the basis for fluorescent nuclear track detector (FNTD) based radiobiological experiments in combination with dedicated Monte Carlo simulations (MCS) on the nanometer scale. Methods: Two confocal microscopes were utilized in this study. Two FNTD samples were used to find the optimal microscope settings, one FNTD irradiated with 11.1 MeV/u Gold ions and one irradiated with 428.77 MeV/u Carbon ions. The first sample provided a brightly luminescent central track while the latter is used to test the capabilities to observe secondary electrons. MCS were performed using TOPAS beta9 version, layered on top of Geant4.9.6p02. Two sets of simulations were performed, one with the Geant4-DNA physics list and approximating the FNTDs by water, a second set using the Penelope physics list in a water-approximated FNTD and a aluminum-oxide FNTD. Results: Within the first half of the funding period, we have successfully established readout capabilities of FNTDs at our institute. Due to technical limitations, our microscope setup is significantly different from the approach implemented at the DKFZ, Germany. However, we can clearly reconstruct Carbon tracks in 3D with electron track resolution of 200 nm. A second microscope with superior readout capabilities will be tested in the second half of the funding period, we expect an improvement in signal to background ratio with the same the resolution.We have successfully simulated tracks in FNTDs. The more accurate Geant4-DNA track simulations can be used to reconstruct the track energy from the size and brightness of the observed tracks. Conclusion: We have achieved the goals set in the seed funding proposal: the setup of FNTD readout and simulation capabilities. We will work on improving the readout resolution to validate our MCS track structures down to the nanometer scales.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Processes of conversion of a hot metal particle into aerogel through clusters

Processes are considered for conversion into a fractal structure of a hot metal micron-size particle that is located in a buffer gas or a gas flow and is heated by an external electric or electromagnetic source or by a plasma. The parameter of this heating is the particle temperature, which is the same in the entire particle volume because of its small size and high conductivity. Three processes determine the particle heat balance: particle radiation, evaporation of metal atoms from the particle surface, and heat transport to the surrounding gas due to its thermal conductivity. The particle heat balance is analyzed based on these processes, which are analogous to those for bulk metals with the small particle size, and its high temperature taken into account. Outside the particle, where the gas temperature is lower than on its surface, the formed metal vapor in a buffer gas flow is converted into clusters. Clusters grow as a result of coagulation until they become liquid, and then clusters form fractal aggregates if they are removed form the gas flow. Subsequently, associations of fractal aggregates join into a fractal structure. The rate of this process increases in medium electric fields, and the formed fractal structure has features of aerogels and fractal fibers. As a result of a chain of the above processes, a porous metal film may be manufactured for use as a filter or catalyst for gas flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Representations of Materials for Machine Learning

High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning the relations between composition, structure, and properties and by exploiting such relations for design. However, to build these connections, materials data must be translated into a numerical form, called a representation, that can be processed by an ML model. Data sets in materials science vary in format (ranging from images to spectra), size, and fidelity. Predictive models vary in scope and properties of interest. Here, we review context-dependent strategies for constructing representations that enable the use of materials as inputs or outputs for ML models. Furthermore, we discuss how modern ML techniques can learn representations from data and transfer chemical and physical information between tasks. Finally, we outline high-impact questions that have not been fully resolved and thus require further investigation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct electron beam patterning of electro-optically active PEDOT:PSS

The optical and electronic tunability of the conductive polymer poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) has enabled emerging applications as diverse as bioelectronics, flexible electronics, and micro- and nano-photonics. High-resolution spatial patterning of PEDOT:PSS opens up opportunities for novel active devices in a range of fields. However, typical lithographic processes require tedious indirect patterning and dry etch processes, while solution-processing methods such as ink-jet printing have limited spatial resolution. Here, we report a method for direct write nano-patterning of commercially available PEDOT:PSS through electron-beam induced solubility modulation. The written structures are water stable and maintain the conductivity as well as electrochemical and optical properties of PEDOT:PSS, highlighting the broad utility of our method. We demonstrate the potential of our strategy by preparing prototypical nano-wire structures with feature sizes down to 250 nm, an order of magnitude finer than previously reported direct write methods, opening the possibility of writing chip-scale microelectronic and optical devices. We finally use the high-resolution writing capabilities to fabricate electrically-switchable optical diffraction gratings. We show active switching in this archetypal system with >95 % contrast at CMOS-compatible voltages of +2 V and -3 V, offering a route towards highly-miniaturized dynamic optoelectronic devices.

42 ENGINEERING↗
DOE OSTI2014

Literature Review: Silicone Applications in Health Care

Early in the 20 th century, the term ‘silicone’ was coined by Professor Frederic Stanley Kipping, a British chemist and one of the founding fathers of silicon chemistry. The word was given to describe new compounds containing a Si-O linkage (siloxane bond) and basic chemical formula R 2 -Si-O. In industry, silicone usually refers to linear polydimethylsiloxane (PDMS), the most basic silicone polymer containing only methyl groups as substituents in the polymeric structure. However, the term silicone can also be used to describe complex polymer structures that feature a wide range of functional groups, branching or crosslinking. “The properties of basic PDMS materials can be changed by replacing some methyl groups with other organic groups or atoms.” Substitution of this type is useful when specific physical and chemical properties are required of the material, such as adhesion or compatibility with a certain substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Excavationless Exterior Foundation Insulation Field Study

Building science research supports installing exterior (soil side) foundation insulation as the optimal method to enhance the hygrothermal performance of new homes. With exterior foundation insulation, water management strategies are maximized while insulating the basement space and ensuring a more even temperature at the foundation wall. However, such an approach can be very costly and disruptive when applied to an existing home, requiring deep excavation around the entire house. The NorthernSTAR Building America Partnership team implemented an innovative, minimally invasive foundation insulation upgrade technique on an existing home. The approach consisted of using hydrovac excavation technology combined with a liquid insulating foam. The team was able to excavate a continuous 4" wide by 4' to 5' deep trench around the entire house, 128 linear feet, except for one small part under the stoop that was obstructed with concrete debris. The combination pressure washer and vacuum extraction technology also enabled the elimination of large trenches and soil stockpiles normally produced by backhoe excavation. The resulting trench was filled with liquid insulating foam, which also served as a water-control layer of the assembly. The insulation was brought above grade using a liquid foam/rigid foam hybrid system and terminated at the top of the rim joist. Cost savings over the traditional excavation process ranged from 23% to 50%. The excavationless process could result in even greater savings since replacement of building structures, exterior features, utility meters, and landscaping would be minimal or non-existent in an excavationless process.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Excavationless Exterior Foundation Insulation Field Study

Building science research supports installing exterior (soil side) foundation insulation as the optimal method to enhance the hygrothermal performance of new homes. With exterior foundation insulation, water management strategies are maximized while insulating the basement space and ensuring a more even temperature at the foundation wall. However, such an approach can be very costly and disruptive when applied to an existing home, requiring deep excavation around the entire house. The NorthernSTAR Building America Partnership team implemented an innovative, minimally invasive foundation insulation upgrade technique on an existing home. The approach consisted of using hydrovac excavation technology combined with liquid insulating foam. The team was able to excavate a continuous 4 inches wide by 4 feet to 5 feet deep trench around the entire house, 128 linear feet, except for one small part under the stoop that was obstructed with concrete debris. The combination pressure washer and vacuum extraction technology also enabled the elimination of large trenches and soil stockpiles normally produced by backhoe excavation. The resulting trench was filled with liquid insulating foam, which also served as a water-control layer of the assembly. The insulation was brought above grade using a liquid foam/rigid foam hybrid system and terminated at the top of the rim joist. Cost savings over the traditional excavation process ranged from 23% to 50%. The excavationless process could result in even greater savings since replacement of building structures, exterior features, utility meters, and landscaping would be minimal or non-existent in an excavationless process.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Analysis of Remotely Sensed Datasets to Detect Changes in Waste Sites

This work evaluated various indirect remote techniques for detecting surficial changes and structural land deformation at the Hanford site. Given the partial collapse of the PUREX tunnel, and possible surface subsidence at other burial sites containing radioactive waste and contaminated equipment, timely alert and knowledge related to land surface elevation changes has emerged as a management priority. Findings of this study suggests that space borne RADAR and multispectral based-analysis would be of significant value in detecting changes in surficial and structural land features that may be otherwise undetectable or unnoticed from field observations alone. A continuous, and potentially semi-automated, monitoring program would add critical insight to recovering from, and predicting episodic type events, such as the tunnel collapse. Furthermore, an indirect approach ultimately saves resources and time, and avoids unnecessary risk associated with ground-based monitoring. Various options for supporting such an effort are described in the final section of this document.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Quantum Computing for Quantum Simulation for NNSA Mission

Beginning with Feynman in 1982, it was proposed that highly controllable quantum devices, later to become known as quantum computers, would be especially good at the simulation of other quantum systems. Around the turn of the 21st century, this notion was later formalized (by Lloyd and coworkers at MIT and Laflamme and coworkers at Los Alamos) to show how in particular instances, we expect an exponential speedup in the solution of the Schroedinger equation for chemical systems. Subsequently, quantum-accelerated quantum simulation for chemistry techniques have been developed by IBM, Google, Harvard, etc. This effort has led to the OpenFermion (openfermion.org, OF) community, an open source effort for compiling and analyzing quantum algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, the current version of OF features data structures and tools for obtaining and manipulating representations of fermionic and qubit Hamiltonians. In October, 2017, the cover of Chemical and Engineering News posited “Quantum computers: Chemistry could be the machine’s killer app” for first principles understanding of biological systems and complex materials. Prof. Aspuru-Guzik (Harvard) predicts “I think that before 2035 QC will be beating classical computers at chemistry.” The algorithms at the heart of quantum chemistry codes (eigensolvers, fast fourier transforms) are the computation bottleneck.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗