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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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DOE OSTI2019

Realization of higher thermoelectric performance by dynamic doping of copper in n-type PbTe

It is a great challenge to optimize a material's thermoelectric performance due to the strong correlation between its thermoelectric-transport properties, especially the electrical-transport properties. Optimizing the peak zT using a constant carrier concentration is commonly adopted because of the difficulty in realizing the optimum temperature-dependent carrier concentration, but this is not meaningful for real applications, in which the average zT value over the working temperature range is much more important. Here we propose an effective strategy involving the dynamic doping effect of interstitial Cu atoms to fully optimize the electrical-transport properties of n-type PbTe over a wide temperature range. By using Cu intercalation, the temperature-dependent carrier concentration of PbTe is found to well match the theoretically optimal profile. Furthermore, high carrier mobility is largely maintained because the dynamic behavior of the interstitial Cu does not alter the band structure and therefore change the effective mass. Consequently, a peak zT of ~1.3 and a calculated leg efficiency of 12% were achieved for the sample with 0.2 at% Cu. Based on our findings, we further proposed a concept of ‘interstitial engineering’ to reinforce the dynamic doping effect, which is of fundamental importance for optimizing the thermoelectric properties.

25 ENERGY STORAGE↗

NASA NTRS2009

NASA Tech Briefs, September 2009

opics covered include: Filtering Water by Use of Ultrasonically Vibrated Nanotubes; Computer Code for Nanostructure Simulation; Functionalizing CNTs for Making Epoxy/CNT Composites; Improvements in Production of Single-Walled Carbon Nanotubes; Progress Toward Sequestering Carbon Nanotubes in PmPV; Two-Stage Variable Sample-Rate Conversion System; Estimating Transmitted-Signal Phase Variations for Uplink Array Antennas; Board Saver for Use with Developmental FPGAs; Circuit for Driving Piezoelectric Transducers; Digital Synchronizer without Metastability; Compact, Low-Overhead, MIL-STD-1553B Controller; Parallel-Processing CMOS Circuitry for M-QAM and 8PSK TCM; Differential InP HEMT MMIC Amplifiers Embedded in Waveguides; Improved Aerogel Vacuum Thermal Insulation; Fluoroester Co-Solvents for Low-Temperature Li+ Cells; Using Volcanic Ash to Remove Dissolved Uranium and Lead; High-Efficiency Artificial Photosynthesis Using a Novel Alkaline Membrane Cell; Silicon Wafer-Scale Substrate for Microshutters and Detector Arrays; Micro-Horn Arrays for Ultrasonic Impedance Matching; Improved Controller for a Three-Axis Piezoelectric Stage; Nano-Pervaporation Membrane with Heat Exchanger Generates Medical-Grade Water; Micro-Organ Devices; Nonlinear Thermal Compensators for WGM Resonators; Dynamic Self-Locking of an OEO Containing a VCSEL; Internal Water Vapor Photoacoustic Calibration; Mid-Infrared Reflectance Imaging of Thermal-Barrier Coatings; Improving the Visible and Infrared Contrast Ratio of Microshutter Arrays; Improved Scanners for Microscopic Hyperspectral Imaging; Rate-Compatible LDPC Codes with Linear Minimum Distance; PrimeSupplier Cross-Program Impact Analysis and Supplier Stability Indicator Simulation Model; Integrated Planning for Telepresence With Time Delays; Minimizing Input-to-Output Latency in Virtual Environment; Battery Cell Voltage Sensing and Balancing Using Addressable Transformers; Gaussian and Lognormal Models of Hurricane Gust Factors; Simulation of Attitude and Trajectory Dynamics and Control of Multiple Spacecraft; Integrated Modeling of Spacecraft Touch-and-Go Sampling; Spacecraft Station-Keeping Trajectory and Mission Design Tools; Efficient Model-Based Diagnosis Engine; and DSN Simulator.

Source record↗

DOE OSTI2019

Impact of Inverter-Interfaced Renewable Generation on Transient Stability at Varying Levels of Penetration: Preprint

The transient dynamics of conventional power systems are dominated by synchronous generators, and low-inertia inverters serve as the primary interface between power systems and renewable energy resources. Increasing penetration levels of inverter-interfaced generation are impacting the transient dynamics of power systems. In this paper, we attempt to quantify these impacts at different penetration levels. An elementary system including one inverter, one synchronous generator, and one load is studied under different parameter variations to assess the transient dynamics of the system. To quantify transient stability, the post-fault regions of attraction of the system are estimated by the sample-based basin stability approach with parallel computing technology. The simulation results suggest that different inverter penetration levels, inertias of the generator, inverter controller gains, and phase-locked loop controller gains have a clear impact on the regions of attraction as well as on the transient dynamics of proposed systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2016

General trends of dihedral conformational transitions in a globular protein

In this paper, dihedral conformational transitions are analyzed systematically in a model globular protein, cytochrome P450cam, to examine their structural and chemical dependences through combined conventional molecular dynamics (cMD), accelerated molecular dynamics (aMD) and adaptive biasing force (ABF) simulations. The aMD simulations are performed at two acceleration levels, using dihedral and dual boost, respectively. In comparison with cMD, aMD samples protein dihedral transitions approximately two times faster on average using dihedral boost, and ~3.5 times faster using dual boost. In the protein backbone, significantly higher dihedral transition rates are observed in the bend, coil, and turn flexible regions, followed by the β bridge and β sheet, and then the helices. Moreover, protein side chains of greater length exhibit higher transition rates on average in the aMD-enhanced sampling. Side chains of the same length (particularly Nχ = 2) exhibit decreasing transition rates with residues when going from hydrophobic to polar, then charged and aromatic chemical types. The reduction of dihedral transition rates is found to be correlated with increasing energy barriers as identified through ABF free energy calculations. In conclusion, these general trends of dihedral conformational transitions provide important insights into the hierarchical dynamics and complex free energy landscapes of functional proteins.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Formation of helices with controllable chirality in gel-fiber composites

While microscale helices with specified chirality are pervasive in biological systems, driving purely synthetic materials to self-organize into such useful structures remains a significant challenge. Through theory and simulations, we model the behavior of initially flat ribbons of gel-fiber composites and show that these materials self-organize into three-dimensional helices with the application of heat. We specifically focus on thermo-responsive gels, which shrink when heated to a point near the lower critical solubility temperature (LCST). Within the composite, regions of the LCST gel that lie far from the fibers can readily shrink in response to the increased temperature; however, near the fibers the network is inhibited from undergoing the heat-induced collapse. This competition between the constrained and the unconstrained regions of the heated sample plays a vital role in the structural evolution of the material. Additionally, we find that this dynamic process can be controlled through the careful placement of the fibers on the outer surface of the gel. We specifically identify fiber arrangements that lead to the formation of helical structures with controlled chirality. Moreover, we isolate scenarios where constraining the movement of one or both the free ends of the sample promotes and stabilizes the formation of helical structures with specified handedness. Such structurally tailored composites are useful for creating mechanically robust actuators, and “appendages” for soft robots that can controllably curl and uncurl with variations in temperature.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Containerless Liquid to Solid Nucleation Pathways in Two Representative Grades of Commercially Available Zirconium

Experimental measurements were conducted to determine the solid metal nucleation pathways of radiatively cooling, molten zirconium spheres of two different commercially available purity grades in a high-vacuum, high-temperature electrostatic levitator. The ensemble distribution of maximum undercooling temperatures was interpreted using Poisson statistics to determine the temperature dependence of the solid metal nucleation rate. For a sample of nominally 99.95% pure zirconium, the results are consistent with heterogeneous solid metal nucleation either on static catalyst particles at least ~30 nm diameter or on a surface coating. For a sample of nominally 99% pure zirconium, however, it appears that heterogeneous solid metal nucleation occurred either on a polydispersion of ~10 nm (mean diameter) static catalyst particles or on dynamic catalyst particles which precipitated from a solution which became supersaturated as the melt cooled. A quantitative analysis of the compositions of both samples suggests that the catalysts probably consisted of one or more of the following elements: niobium, molybdenum, hafnium, and oxygen.

containerless, nucleation, zirconium↗

DOE OSTI2020

Atomic resolution convergent beam electron diffraction analysis using convolutional neural networks

Two types of convolutional neural network (CNN) models, a discrete classification network and a continuous regression network, were trained to determine local sample thickness from convergent beam diffraction (CBED) patterns of SrTiO 3 collected in a scanning transmission electron microscope (STEM) at atomic column resolution. Acquisition of atomic resolution CBED patterns for this purpose requires careful balancing of CBED feature size in pixels, acquisition speed, and detector dynamic range. The training datasets were derived from multislice simulations, which must be convolved with incoherent source broadening. Sample thicknesses were also determined using quantitative high-angle annular dark-field (HAADF) STEM images acquired simultaneously. The regression CNN performed well on sample thinner than 35 nm, with 70% of the CNN results within 1 nm of HAADF thickness, and 1.0 nm overall root mean square error between the two measurements. The classification CNN was trained for a thicknesses up to 100 nm and yielded 66% of CNN results within one classification increment of 2 nm of HAADF thickness. Our approach depends on methods from computer vision including transfer learning and image augmentation.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Status Update for the Canister Deposition Field Demonstration

This report updates the high-level test plan for evaluating surface deposition on three commercial 32PTH2 spent nuclear fuel (SNF) canisters inside NUTECH Horizontal Modular Storage (NUHOMS) Advanced Horizontal Storage Modules (AHSMs) from Orano (formerly Transnuclear Inc.) and provides a description of the surface characterization activities that have been conducted to date. The details contained in this report represent the best designs and approaches explored for testing as of this publication. Given the rapidly developing nature of this test program, some of these plans may change to accommodate new objectives or requirements. The goal of the testing is to collect highly defensible and detailed dust deposition measurements from the surface of dry storage canisters in a marine coastal environment to guide chloride-induced stress corrosion crack (CISCC) research. To facilitate surface sampling, the otherwise highly prototypic dry storage systems will not contain SNF but rather will be electrically heated to mimic the decay heat and thermal hydraulic environment. Test and heater design is supported by detailed computational fluid dynamics modeling. Instrumentation throughout the canister, storage module, and environment will provide extensive information about thermal-hydraulic behavior. Manual sampling over a comprehensive portion of the canister surface at regular time intervals will offer a high-fidelity quantification of the conditions experienced in a harsh yet realistic environment. Functional testing of the finalized heater assemblies and test apparatus is set to begin in December 2022. The proposed delivery of the canisters to the host test site is June/July 2023, which is well ahead of when the AHSM installations would be completed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Probing Microplasticity in Small-Scale FCC Crystals via Dynamic Mechanical Analysis

In small-scale metallic systems, collective dislocation activity has been correlated with size effects in strength and with a steplike plastic response under uniaxial compression and tension. Yielding and plastic flow in these samples is often accompanied by the emergence of multiple dislocation avalanches. Dislocations might be active preyield, but their activity typically cannot be discerned because of the inherent instrumental noise in detecting equipment. We apply alternate current load perturbations via dynamic mechanical analysis during quasistatic uniaxial compression experiments on single crystalline Cu nanopillars with diameters of 500 nm and compute dynamic moduli at frequencies 0.1, 0.3, 1, and 10 Hz under progressively higher static loads until yielding. By tracking the collective aspects of the oscillatory stress-strain-time series in multiple samples, we observe an evolving dissipative component of the dislocation network response that signifies the transition from elastic behavior to dislocation avalanches in the globally preyield regime. We postulate that microplasticity, which is associated with the combination of dislocation avalanches and slow viscoplastic relaxations, is the cause of the dependency of dynamic modulus on the driving rate and the quasistatic stress. We construct a continuum mesoscopic dislocation dynamics model to compute the frequency response of stress over strain and obtain a consistent agreement with experimental observations. The results of our experiments and simulations present a pathway to discern and quantify correlated dislocation activity in the preyield regime of deforming crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Amplitude analysis of ψ3686→γKS0KS0

Using (2712 ± 14) × 106ψ(3686) events collected with the BESIII detector, we perform the first amplitude analysis of the radiative decay ψ3686→γKS0KS0$$ \psi (3686)\to \gamma {K}_S^0{K}_S^0 $$ within the mass region MKS0KS0<2.8$$ {M}_{K_S^0{K}_S^0}<2.8 $$ GeV/c2. Employing a one-channel K-matrix approach for the description of the dynamics of the KS0KS0$$ {K}_S^0{K}_S^0 $$ system, the data sample is well described with four poles for the f0-wave and three poles for the f2-wave. The determined pole positions are consistent with those of well-established resonance states. The observed f0 and f2 states are found to be in agreement with those produced in radiative J/ψ decays. The production behaviors of f0 and f2 poles in ψ3686→γKS0KS0$$ \psi (3686)\to \gamma {K}_S^0{K}_S^0 $$ are qualified with their residues and the converted branching fractions. By comparing with J/ψ→γKS0KS0$$ J/\psi \to \gamma {K}_S^0{K}_S^0 $$ decay, the ratios Bψ3686→γf0,2BJ/ψ→γf0,2$$ \frac{\mathcal{B}\left(\psi (3686)\to \gamma {f}_{0,2}\right)}{\mathcal{B}\left(J/\psi \to \gamma {f}_{0,2}\right)} $$ are determined, which provides crucial experimental inputs on the internal structure of the f0,2 states, especially their potential mixing with glueball components.

Ablikim, M↗

DOE OSTI2018

Multi-purposed Ar gas cluster ion beam processing for graphene engineering

Graphene, with unique mechanical and electrical properties, offers diverse application opportunities from beyond Moore’s nano-electronics to water filtration. However, accomplishing these relies on cleaning and processing large areas of supported and suspended graphene sheets. Here in this paper, we demonstrate the use of an Ar cluster ion beam as a versatile tool for graphene cleaning, defect engineering, and nanopore fabrication. In-situ and ex-situ characterization techniques were utilized in combination with first principles molecular dynamics, to highlight the differences in processing of the supported and suspended graphene samples. In this work, we monitor interaction of the Ar cluster ion beam with graphene as a function of ion dose with in-situ secondary ion mass spectrometry (SIMS), as well as ex-situ Raman spectroscopy measurements. Scanning transmission electron microscopy (STEM) results confirm that the Ar cluster ion beam can form nanopores in the suspended graphene; while the basal plane of graphene remains intact maintaining the lattice structure. Finally, Scanning Electron Microscopy (SEM) image analysis of the irradiated samples allows quantitative tracking of pore areas and their distribution as a function of ion dose. This study highlights the flexibility of the Ar cluster ion beam in 2D material processing, and offers insights into Ar beam interaction with graphene.

36 MATERIALS SCIENCE↗

DOE OSTI2023

At the interfaces of the hydrologic sciences: Connecting water, elements, ecosystems, and people through the major contributions of Dr. Emily Bernhardt

Here, in this paper, we describe the major contributions of Professor Emily Bernhardt to the hydrologic sciences. Dr. Bernhardt’s work addresses how carbon, nutrient, and contaminant dynamics respond to a wide range of environmental perturbations that alter hydrologic dynamics within and connectivity among ecosystems. Her research leverages intensive and extensive field sampling, experimental manipulations, macroscale data harmonization and exploration, and continental to global-scale synthesis activities to uncover key drivers and patterns of the impacts human perturbations have on water and elemental cycles. Dr. Bernhardt’s research program is defined by her ability to ask questions and use approaches that explicitly consider connectivity and interfaces in a variety of ways. Here, we highlight significant contributions from Dr. Bernhardt’s work, organized by connectivity, interfaces, and interactions among and across (1) elemental cycles, (2) ecosystems, (3) watersheds, (4) scales, and (5) disciplines. We conclude with a section on Dr. Bernhardt’s impact on the hydrologic sciences and beyond through her exceptional dedication to mentorship, engagement, and service.

58 GEOSCIENCES↗

DOE OSTI2024

Label-Free Anti-Brownian Trapping of Single Nanoparticles in Solution

Today, biomolecular nanoparticles are prevalent as diagnostic tools and molecular delivery carriers, and it is particularly useful to examine individuals within a sample population to quantify the variations between objects and directly observe the molecular dynamics involving these objects. Using interferometric scattering as a highly sensitive label-free detection scheme, we recently developed the interferometric scattering anti-Brownian electrokinetic (ISABEL) trap to hold a single nanoparticle in solution for extended optical observation. In this perspective, we describe how we implemented this trap, how it extends the capabilities of previous ABEL traps, and how we have begun to study individual carboxysomes, a fascinating biological carbon fixation nanocompartment. By monitoring single nanocompartments for seconds to minutes in the ISABEL trap using simultaneous interferometric scattering and fluorescence spectroscopy, we have demonstrated single-compartment mass measurements, cargo-loading trends, and redox sensing inside individual particles. These experiments benefit from rich multiplexed correlative measurements utilizing both scattering and fluorescence with many exciting future capabilities within reach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A data-independent acquisition-based global phosphoproteomics system enables deep profiling

Phosphoproteomics can provide insights into cellular signaling dynamics. To achieve deep and robust quantitative phosphoproteomics profiling for minute amounts of sample, we here develop a global phosphoproteomics strategy based on data-independent acquisition (DIA) mass spectrometry and hybrid spectral libraries derived from data-dependent acquisition (DDA) and DIA data. Benchmarking the method using 166 synthetic phosphopeptides shows high sensitivity (<0.1 ng), accurate site localization and reproducible quantification (~5% median coefficient of variation). As a proof-of-concept, we use lung cancer cell lines and patient-derived tissue to construct a hybrid phosphoproteome spectral library covering 159,524 phosphopeptides (88,107 phosphosites). Based on this library, our single-shot streamlined DIA workflow quantifies 36,350 phosphosites (19,755 class 1) in cell line samples within two hours. Application to drug-resistant cells and patient-derived lung cancer tissues delineates site-specific phosphorylation events associated with resistance and tumor progression, showing that our workflow enables the characterization of phosphorylation signaling with deep coverage, high sensitivity and low between-run missing values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Terahertz-field activation of polar skyrons

Unraveling collective modes arising from coupled degrees of freedom is crucial for understanding complex interactions in solids and developing new functionalities. Unique collective behaviors emerge when two degrees of freedom, ordered on distinct length scales, interact. Polar skyrmions, three-dimensional electric polarization textures in ferroelectric superlattices, disrupt the lattice continuity at the nanometer scale with nontrivial topology, leading to previously unexplored collective modes. Here, using terahertz-field excitation and femtosecond x-ray diffraction, we discover subterahertz collective modes, dubbed “skyrons”, which appear as swirling patterns of atomic displacements functioning as atomic-scale gearsets. The key to activating skyrons is the use of the THz field that couples primarily to skyrmion domain walls. Momentum-resolved time-domain measurements of diffuse scattering reveal an avoided crossing in the dispersion relation of skyrons. Atomistic simulations and dynamical phase-field modeling provide microscopic insights into the three-dimensional crystallographic and polarization dynamics. The amplitude and dispersion of skyrons are demonstrated to be controlled by sample temperature and electric-field bias. The discovery of skyrons and their coupling with terahertz fields opens avenues for ultrafast control of topological polar structures.

ferroelectrics↗

DOE OSTI2023

Evolutionary diversification of methanotrophic ANME-1 archaea and their expansive virome

' Candidatus Methanophagales' (ANME-1) is an order-level clade of archaea responsible for anaerobic methane oxidation in deep-sea sediments. The diversity, ecology and evolution of ANME-1 remain poorly understood. In this study, we use metagenomics on deep-sea hydrothermal samples to expand ANME-1 diversity and uncover the effect of virus–host dynamics. Phylogenetic analyses reveal a deep-branching, thermophilic family, ' Candidatus Methanospirareceae', closely related to short-chain alkane oxidizers. Global phylogeny and near-complete genomes show that hydrogen metabolism within ANME-1 is an ancient trait that was vertically inherited but differentially lost during lineage diversification. Metagenomics also uncovered 16 undescribed virus families so far exclusively targeting ANME-1 archaea, showing unique structural and replicative signatures. The expansive ANME-1 virome contains a metabolic gene repertoire that can influence host ecology and evolution through virus-mediated gene displacement. Our results suggest an evolutionary continuum between anaerobic methane and short-chain alkane oxidizers and underscore the effects of viruses on the dynamics and evolution of methane-driven ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

The changing mouse embryo transcriptome at whole tissue and single-cell resolution

During mammalian embryogenesis, differential gene expression gradually builds the identity and complexity of each tissue and organ system 1 . Here we systematically quantified mouse polyA-RNA from day 10.5 of embryonic development to birth, sampling 17 tissues and organs. The resulting developmental transcriptome is globally structured by dynamic cytodifferentiation, body-axis and cell-proliferation gene sets that were further characterized by the transcription factor motif codes of their promoters. We decomposed the tissue-level transcriptome using single-cell RNA-seq (sequencing of RNA reverse transcribed into cDNA) and found that neurogenesis and haematopoiesis dominate at both the gene and cellular levels, jointly accounting for one-third of differential gene expression and more than 40% of identified cell types. By integrating promoter sequence motifs with companion ENCODE epigenomic profiles, we identified a prominent promoter de-repression mechanism in neuronal expression clusters that was attributable to known and novel repressors. Focusing on the developing limb, single-cell RNA data identified 25 candidate cell types that included progenitor and differentiating states with computationally inferred lineage relationships. We extracted cell-type transcription factor networks and complementary sets of candidate enhancer elements by using single-cell RNA-seq to decompose integrative cis -element (IDEAS) models that were derived from whole-tissue epigenome chromatin data. These ENCODE reference data, computed network components and IDEAS chromatin segmentations are companion resources to the matching epigenomic developmental matrix, and are available for researchers to further mine and integrate.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

A graph neural network-state predictive information bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected expert-based features. Here, in this work, we present a Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) framework, which combines graph neural networks and the state predictive information bottleneck to automatically learn low-dimensional representations directly from atomic coordinates. Tested on three benchmark systems, our approach predicts essential structural, thermodynamic and kinetic information for slow processes, demonstrating robustness across diverse systems. The method shows promise for complex systems, enabling effective enhanced sampling without requiring pre-defined reaction coordinates or input features.

Zou, Ziyue↗