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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Battery500 Consortium: Development of High Capacity Cathodes and Robust Solid Electrolytes

As the world have witnessed the tremendous development in portable electronic devices as well as electric vehicles, the current generation lithium-ion battery is unlikely to satisfy the bourgeon of market and the demand of the customers. A next generation battery, with cell energy density higher than 500 Wh kg -1 , needs to be developed to meet the growth of the industry. With its high theoretical capacity (3,860 mAh g -1 , or 2,061 mAh cm -3 ) and low electrochemical potential (–3.04 V versus the standard hydrogen electrode), lithium metal has been regarded as the ideal candidate for the next generation battery anode. In fact, Lithium metal anode is irreplaceable for Lithium-Sulfur chemistry. However, the continuous formation of inactive Li, which eventually leads the loss of reversible capacity of the cell, has prevented lithium metal to be used as anode in commercial rechargeable cells. The ultimate goal of the project is to propose a pathway to enable Li metal battery for stable cycling at 99.9% of Coulombic efficiency with energy density higher than 500 Wh kg -1 . A variety of advanced characterization tools, electrolyte systems, 3D current collectors and failure analysis methodologies have been developed throughout the project during the past 5 years. The UCSD effort is carried out by the groups of Ping Liu and Shirley Meng.

25 ENERGY STORAGE↗

NASA NTRSDate not supplied

Autonomous Measurement of Electrochemical Redox Couples for In-Situ Characterization of Enceladus Plume Samples

A 3D-printed microfluidic electrochemical cell with integrated electrodes was developed to demonstrate autonomous in-situ electrochemical characterization of terrestrial seawater samples. The system is designed to extend the capabilities of the 2008 Phoenix Lander’s Wet Chemistry Laboratory (WCL) that analyzed the soluble chemistry of the Martian soil, by miniaturizing its fluidic architecture for analysis of µL-volume samples as expected from an Enceladus fly-by mission. The microfluidic device has a total fluid volume of 48 µL and includes dual channels each populated with 7 electrodes. Measurement of pH was measured using an iridium oxide electrode. Cyclic voltammetry with Au, Pt, and glassy carbon working electrodes was used to measure redox couples in synthetic seawater that contained inorganic and bio-organic molecules. Glassy carbon was found to have minimal risk of interference from constituents of synthetic seawater when measuring molecular organic redox species; however, care must be used to prevent interference due to potential oxidation or dissolution in the case of Au working electrodes. A completely autonomous end-to-end run including sample delivery was performed, to demonstrate the feasibility of microfluidic-based cyclic voltammetry measurements for in-situ characterization of redox couples in Ocean World samples.

Planetary Instruments↗

DOE OSTI2025

Aromatic Amide Foldamers Show Conformation‐Dependent Electronic Properties

Electron transport in organic molecules and biomolecules is governed by electronic structure and molecular conformations. Despite recent progress, key challenges remain in understanding the role of intramolecular interactions and three-dimensional (3D) conformations on the electron transport behavior of organic molecules. In this work, the electronic properties of aromatic amide foldamers are characterized that organize into distinct 3D structures, including an extended secondary amide that adopts a trans-conformation and a folded N-methylated tertiary amide that adopts a cis-conformation. Results from single-molecule electronic experiments show that the extended secondary amide exhibits a fourfold enhancement in molecular conductance compared to the folded N-methylated tertiary amide, despite a longer contour length. The results show that extended amide molecules are governed by a through-bond electron transport mechanism, whereas folded amide molecules are dominated by through-space transport. Bulk spectroscopic characterization and density functional theory calculations further reveal that extended amides have a smaller HOMO–LUMO gap and larger transmission values compared to folded amides, consistent with single-molecule electronic experiments. Overall, this work shows that 3D molecular conformations significantly influence the electronic properties of single-molecule junctions.

electron transport↗

NASA NTRS2003

Lidar Measurements of Wind, Moisture and Boundary Layer Evolution in a Dryline During IHOP2002

Variability in the convective boundary layer moisture, wind and temperature fields and their importance in the forecasting and understanding of storms have been discussed in the literature. These variations have been reported in relation to frontal zones, stationary boundaries and during horizontal convective rolls. While all three vary substantially in the convective boundary layer, moisture poses a particular challenge. Moisture or water vapor concentration (expressed as a mass mixing ratio, g/kg), is conserved in all meteorological processes except condensation and evaporation. The water vapor mixing ratio often remains distinct across an air -mass boundary even when the temperature difference is indistinct. These properties make it an ideal choice in visualizing and understanding many of the atmosphere's dynamic features. However, it also presents a unique measurement challenge because water vapor content can vary by more than three orders of magnitude in the troposphere. Characterization of the 3D-distribution of water vapor is also difficult as water vapor observations can suffer from large sampling errors and substantial variability both in the vertical and horizontal. This study presents groundbased measurements of wind, boundary layer structure and water vapor mixing ratio measurements observed by three co-located lidars. This presentation will focus on the evolution and variability of moisture and wind in the boundary layer during a dry line event that occurred on 22 May 2002. These data sets and analyses are unique in that they combine simultaneous measurements of wind, moisture and CBL structure to study the detailed thermal variability in and around clear air updrafts during a dryline event. It will quantify the variation caused by, in and around buoyant plumes and across a dryline. The data presented here were collected in the panhandle of Oklahoma as part of the International BO Project (IHOP-2002), a field experiment that took place over the Southern Great Plains (SGP) of the United States from 13 May to 30 June 2002. The chief goal of IHOP-2002 is to improve characterization of the four-dimensional (4-D) distribution of water vapor and its application to improving the understanding and prediction of convection

Demoz, Belay↗

NASA NTRS2002

Lidar Measurements of Wind, Moisture, and Boundary Layer Evolution in a Dry Line during 1HOP 2002

Variability in the convective boundary layer moisture, wind and temperature fields and their importance in the forecasting and understanding of storms have been discussed in the literature. These . variations have been reported in relation to frontal zones, stationary boundaries and during horizontal convective rolls. While all three vary substantially in the convective boundary layer, moisture poses a particular challenge. Moisture or water vapor concentration (expressed as a mass mixing ratio, g/kg), is conserved in all meteorological processes except condensation and evaporation. The water vapor mixing ratio often remains distinct across an air-mass boundary even when the temperature difference is indistinct. These properties make it an ideal choice in visualizing and understanding many of the atmosphere's dynamic features. However, it also presents a unique measurement challenge because water vapor content can vary by more than three orders of magnitude in the troposphere. Characterization of the 3D-distribution of water vapor is also difficult as water vapor observations can suffer from large sampling errors and substantial variability both in the vertical and horizontal. This study presents ground-based measurements of wind, boundary layer structure and water vapor mixing ratio measurements observed by three co-located lidars. This presentation will focus on the evolution and variability of moisture and wind in the boundary layer during a dry line event that occurred on 22 May 2002. These data sets and analyses are unique in that they combine simultaneous measurements of wind, moisture and CBL structure to study the detailed thermal variability in and around clear air updrafts during a dryline event. It will quantify the variation caused by, in and around buoyant plumes and across a dryline. The data presented here were collected in the panhandle of Oklahoma as part of the International H2O Project (MOP-2002), a field experiment that took place over the Southern Great Plains (SGP) of the United States from 13 May to 30 June 2002. The chief goal of MOP-2002 is to improve characterization of the four-dimensional (4-D) distribution of water vapor and its application to improving the understanding and prediction of convection

Demoz, Belay↗

DOE OSTI2023

Holographic Fabrication of 3D Moiré Photonic Crystals Using Circularly Polarized Laser Beams and a Spatial Light Modulator

A moiré photonic crystal is an optical analog of twisted graphene. A 3D moiré photonic crystal is a new nano-/microstructure that is distinguished from bilayer twisted photonic crystals. Holographic fabrication of a 3D moiré photonic crystal is very difficult due to the coexistence of the bright and dark regions, where the exposure threshold is suitable for one region but not for the other. In this paper, we study the holographic fabrication of 3D moiré photonic crystals using an integrated system of a single reflective optical element (ROE) and a spatial light modulator (SLM) where nine beams (four inner beams + four outer beams + central beam) are overlapped. By modifying the phase and amplitude of the interfering beams, the interference patterns of 3D moiré photonic crystals are systemically simulated and compared with the holographic structures to gain a comprehensive understanding of SLM-based holographic fabrication. We report the holographic fabrication of phase and beam intensity ratio-dependent 3D moiré photonic crystals and their structural characterization. Superlattices modulated in the z-direction of 3D moiré photonic crystals have been discovered. This comprehensive study provides guidance for future pixel-by-pixel phase engineering in SLM for complex holographic structures.

42 ENGINEERING↗

DOE OSTI2022

2D Reconstruction of Magnetotail Electron Diffusion Region Measured by MMS

Models for collisionless magnetic reconnection in near-Earth space are distinctly characterized as 2D or 3D. In 2D kinetic models, the frozen-in law for the electron fluid is usually broken by laminar dynamics involving structures set by the electron orbit size, while in 3D models the width of the electron diffusion region is broadened by turbulent effects. We present an analysis of in situ spacecraft observations from the Earth's magnetotail of a fortuitous encounter with an active reconnection region, mapping the observations onto a 2D spatial domain. While the event likely was perturbed by low-frequency 3D dynamics, the structure of the electron diffusion region remains consistent with results from a 2D kinetic simulation. As such, the event represents a unique validation of 2D kinetic, and laminar reconnection models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Convolutional neural network based non-iterative reconstruction for accelerating neutron tomography *

Abstract Neutron computed tomography (NCT), a 3D non-destructive characterization technique, is carried out at nuclear reactor or spallation neutron source-based user facilities. Because neutrons are not severely attenuated by heavy elements and are sensitive to light elements like hydrogen, neutron radiography and computed tomography offer a complementary contrast to x-ray CT conducted at a synchrotron user facility. However, compared to synchrotron x-ray CT, the acquisition time for an NCT scan can be orders of magnitude higher due to lower source flux, low detector efficiency and the need to collect a large number of projection images for a high-quality reconstruction when using conventional algorithms. As a result of the long scan times for NCT, the number and type of experiments that can be conducted at a user facility is severely restricted. Recently, several deep convolutional neural network (DCNN) based algorithms have been introduced in the context of accelerating CT scans that can enable high quality reconstructions from sparse-view data. In this paper, we introduce DCNN algorithms to obtain high-quality reconstructions from sparse-view and low signal-to-noise ratio NCT data-sets thereby enabling accelerated scans. Our method is based on the supervised learning strategy of training a DCNN to map a low-quality reconstruction from sparse-view data to a higher quality reconstruction. Specifically, we evaluate the performance of two popular DCNN architectures—one based on using patches for training and the other on using the full images for training. We observe that both the DCNN architectures offer improvements in performance over classical multi-layer perceptron as well as conventional CT reconstruction algorithms. Our results illustrate that the DCNN can be a powerful tool to obtain high-quality NCT reconstructions from sparse-view data thereby enabling accelerated NCT scans for increasing user-facility throughput or enabling high-resolution time-resolved NCT scans.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Coherent electronic-vibrational dynamics in deuterium bromide probed via attosecond transient-absorption spectroscopy

Ultrafast laser excitation can trigger multiplex coherent dynamics in molecules. Here, we report attosecond transient-absorption experiments addressing simultaneous probing of electronic and vibrational dynamics in a prototype molecule, deuterium bromide (DBr), following its strong-field ionization. Electronic and vibrational coherences in the ionic X$^2\Pi_{3/2}$ and X$^2\Pi_{1/2}$ states are characterized in the Br-$3d$ core-level absorption spectra via quantum beats with 12.6-fs and 19.9-fs periodicities, respectively. Polarization scans reveal that the phase of the electronic quantum beats depends on the probe direction, experimentally showing that the coherent electronic motion corresponds to the oscillation of the hole density along the ionization-field direction. The vibrational quantum beats are found to maintain a relatively constant amplitude, whereas the electronic quantum beats exhibit a partial decrease in time. Quantum wave-packet simulations show that the decoherence effect from the vibrational motion is insignificant because of the parallel relation between the X$^2\Pi_{3/2}$ and X$^2\Pi_{1/2}$ potentials. Finally, a comparison between the DBr and HBr results suggests that rotation motion is responsible for the decoherence since it leads to initial alignment prepared by the strong-field ionization.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Structure of Self-Generated Magnetic Fields in Laser-Solid Interaction from Proton Tomography

Self-generated magnetic fields in laser-solid interactions are experimentally characterized to reveal the 3D location and local field strength, rather than path-integrated quantities, using multi-view proton radiography and tomographic inversion. We infer magnetic fields that extend several millimeters off the target into the hot, rarefied corona, sufficient to strongly magnetize the plasma (Ω e τ e ≫ 1). The data are compared to MHD simulations incorporating recent improvements in modeling magnetic field generation and transport; the volume-averaged coronal field strength and magnetic flux agree to within 25% using a model with magnetic re-localization of transport, although the near-target morphology is not reproduced. This work demonstrates tomographic proton radiography as a valuable tool for investigating magnetic fields in laser-produced plasmas.

High-energy-density plasmas↗

DOE OSTI2022

Hybrid Organic Inorganic Perovskites: Physical Properties and Applications (in 4 Volumes)

This four-volume handbook gives a state-of-the-art overview of hybrid organic inorganic perovskites, both two dimensional (2D) and three dimensional (3D), from synthesis and characterization and simulation to optoelectronic devices (such as solar cells and light emitting diodes), spintronics devices and catalysis application. The editors, coming from academia and national laboratory, are known for their didactic skills as well as their technical expertise. Coordinating the efforts of 30 expert authors in 21 chapters, they construct the story of hybrid perovskite structural and optical properties, electronic and spintronic response, laser action, and catalysis from varied viewpoints: materials science, chemical engineering, and energy engineering. The four volumes are arranged according to the focus material properties. Volume 1 is focused on the material physical properties including structure, deposition characteristic and the structure of the electronic bands and excitons of these compounds. Volume 2 covers the hybrid perovskite optical properties including the ultrafast optical response, photoluminescence and laser action. Volume 3 contains the spin response of these compounds including application such as spin valves, photogalvanic effect, and magnetic response of light emitting diodes and solar cell devices. Finally, and highly relevant to tomorrow's energy challenges, volume 4 is focused on the physics and device properties of the most relevant applications of the hybrid perovskites, namely photovoltaic solar cells. The text contains many high-quality colorful illustrations and examples, as well as thousands of up-to-date references to peer-reviewed articles, reports and websites for further reading. This comprehensive and well-written handbook is a must-have reference for universities, research groups and companies working with the hybrid organic inorganic perovskites.

applications↗

DOE OSTI2022

Biopolymer Concrete

Cement production for concrete has been responsible for ~7–8% of global greenhouse gas (GHG) emissions, and nearly equally contribution for steel production processes (EPA, 2020). In order to achieve carbon neutrality by 2050, a novel solution has to be investigated. This project aims to develop fundamental mechanistic understanding and experimental characterization to create a 3D printable biopolymer concrete using plant-based polyurethane as an innovative and sustainable alternative for Portland cement concrete, with significantly low carbon footprint. Future construction will utilize the advances in digital additive manufacturing (3D printing) to produce optimal geometries with a minimum waste of materials. Understanding the polymerization process, factors impacting the composite rheology, and the structural behavior of this biopolymer concrete will enable us to engineer the next generation of concrete structures with low carbon footprint. This project aims to improve the nation’s ability to control Greenhouse Gas emission neutrality for the set goal of 2050 via introducing a structurally viable bio-based polymer concrete.

42 ENGINEERING↗

DOE OSTI2024

Simple self-consistent method for excited states in density functional theory to characterize defect-derived behavior in wide-band-gap-based microelectronic materials

This final report summarizes the results of the Laboratory Direct Research and Development (LDRD) Project Number 229740. Wide band gap semiconductors such as gallium nitride (GaN) have features highly desirable for multiple mission electronic applications. Realization of their potential requires atomic-scale understanding of electronic behavior. The principal experimental tools for electronically probing defects in GaN are chemically undifferentiating and lack a practical theoretical counterpart needed to identify and characterize specific defects. This project investigated whether a simple idea for modeling defect excited states and their associated photoluminescence (PL) energies is viable, as a path to accelerate the understanding of defect behavior and gain valuable insights into engineering new electronic materials and devices. The research implemented a non-self-consistent total-energy evaluation of a Koopmans-type estimation of an excited electronic state energy in density functional theory (DFT) calculations, and proceeded to design, implement, and assess a self-consistent method for computing excited states based upon an OCcupation-Constrained-DFT (occ-DFT). The occ-DFT was verified in test calculations of defect excited states and validated against well-characterized PL data for 3d transition metal defects in GaN. The method proved stable and robust in computing excited states and gave accurate predictions compared to experimental PL data. The combined ground state/excited-state capability proved capable of chemically differentiating defect species in GaN. In application to 3d dopants in GaN, we reinterpreted extensive experimental literature, proposed new defects as prospective candidates for use in quantum information applications, and outlined design strategies to create and exploit these potentially useful functional defects in GaN.

36 MATERIALS SCIENCE↗

DOE OSTI2025

HydroGEN STCH node support: FY25 Q1 quarterly report – LLNL's input

For reducing the cost of H 2 production by enhancing the efficiency and cyclability of water splitting reactions, we aim to understand the relationship between microstructure and surface reaction performance on perovskite oxides. In this quarter, mesoscale simulations were carried with various 3D porous microstructures to characterize the microstructure-dependent H 2 production. During the water splitting process, incoming gas including steam (H 2 O) passes through porous regions, which can induce local pressure variations according to the Bernoulli’s principle. Accordingly, we developed the mesoscale simulation method to characterize the reaction kinetics with inhomogeneous local pressures within porous microstructures.

08 HYDROGEN↗

DOE OSTI2025

Global Simulations of Gravitational Instability in Protostellar Disks with Full Radiation Transport. II. Locality of Gravitoturbulence, Clumpy Spirals, and Implications for Observable Substructure

Spiral perturbations in a gravitationally unstable accretion disk regulate disk evolution through angular momentum transport and heating and provide an observational signature of gravitational instability (GI). We use global 3D simulations to systematically characterize and understand these spiral perturbations. The spiral perturbations and the resulting transport are overall insensitive to the cooling type, with the exception that radiative cooling, especially in the optically thick regime, reduces the amplitude of temperature perturbations. Spiral perturbations are localized around corotation, allowing transport to be approximated by a local α viscosity to zeroth order in aspect ratio (H/R), but only after averaging over multiple orbits in time and/or multiple scale heights in space. Meanwhile, large-amplitude perturbations from strong gravitoturbulence can cause $\mathcal{O}$(α 1/2 ) deviation in the cooling rate of the disk. We develop empirical prescriptions for the angular momentum transport, heating, and cooling in a gravitoturbulent disk that capture the deviation from a viscous, unperturbed disk to first order in H/R and α 1/2 . The spiral perturbations in saturated gravitoturbulence are clumpy, with dense clumps forming through the nonlinear coupling between multiple modes at different m. Observationally, the clumpy gravitoturbulence produced by saturated GI can be mistaken with observational noise or embedded companions, especially under finite resolution. Meanwhile, grand-design spirals with m-fold symmetry may be uncommon among disks in saturated gravitoturbulence, and we speculate that they may instead be a signature of recently triggered or decaying GI.

Gravitational instability↗

NASA NTRSDate not supplied

Reversibly Assembled Microparticles for Sustained Applications on the Moon and Mars

A sustained presence in any extra-terrestrial environment will require the capability to generate materials, goods, and ultimately vehicles, construction supplies and habitats to be tenable. As an example, NASA, in collaboration with Made In Space, Inc., recently reported the results of extensive research toward enabling3D printing in space. The extensive characterization and comparison of 3D printed articles suggested that, overall, articles generated in the International Space Station microgravity environment were comparable to those generated on Earth. The benefit of in-space manufacturing can be increased through utilization of recyclable materials. A recent analysis of a hypothetical 1,100 day round trip mission to Mars determined that significant mass savings and increase in mission probability of success could be achieved through in-space manufacturing with recyclable materials. NASA’s project ESPUR (Enabling Sustained Presence Using Recyclables), through support from NASA Langley’s Innovative Research and Development Fund, is investigating novel, polymer-coated, epoxy microparticle systems as an enabling technology to realize in-space manufacturing using recyclable feedstocks. Building from previously reported results, further progress toward synthesis of the polymer coating containing click chemical functionalities will be described here. Finite elemental analysis (FEA) has been utilized, in light of scale-free/small world considerations in an effort to identify compositions most likely to yield robust macroscopic geometries. Initial results will be described here. Finally, potential mass savings and life cycle of this recyclable materials technology will be discussed.

Click Chemistry↗

DOE OSTI2022

Analysis of core asymmetries in inertial confinement fusion implosions using three-dimensional hot-spot reconstruction

Three-dimensional effects play a crucial role during the hot-spot formation in inertial confinement fusion (ICF) implosions. A data analysis technique for 3D hot-spot reconstruction from experimental observables has been developed to characterize the effects of low modes on 3D hot-spot formations. In nuclear measurements, the effective flow direction, governed by the maximum eigenvalue in the velocity variance of apparent ion temperatures, has been found to agree with the measured hot-spot flows for implosions dominated by mode ℓ = 1. Asymmetries in areal-density (ρR) measurements were found to be characterized by a unique cosine variation along the hot-spot flow axis. In x-ray images, a 3D hot-spot x-ray emission tomography method was developed to reconstruct the 3D hot-spot plasma emissivity using a generalized spherical-harmonic Gaussian function. The gradient-descent algorithm was used to optimize the mapping between the projections from the 3D hot-spot emission model and the measured x-ray images along multiple views. Furthermore, this work establishes a platform to analyze 3D low-mode core asymmetries in ICF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2003

Videogrammetry Using Projected Circular Targets: Proof-of-Concept Test

Videogrammetry is the science of calculating 3D object coordinates as a function of time from image sequences. It expands the method of photogrammetry to multiple time steps enabling the object to be characterized dynamically. Photogrammetry achieves the greatest accuracy with high contrast, solid-colored, circular targets. The high contrast is most often effected using retro-reflective targets attached to the measurement article. Knowledge of the location of each target allows those points to be tracked in a sequence of images, thus yielding dynamic characterization of the overall object. For ultra-lightweight and inflatable gossamer structures (e.g. solar sails, inflatable antennae, sun shields, etc.) where it may be desirable to avoid physically attaching retro-targets, a high-density grid of projected circular targets - called dot projection - is a viable alternative. Over time the object changes shape or position independently of the dots. Dynamic behavior, such as deployment or vibration, can be characterized by tracking the overall 3D shape of the object instead of tracking specific object points. To develop this method, an oscillating rigid object was measured using both retroreflective targets and dot projection. This paper details these tests, compares the results, and discusses the overall accuracy of dot projection videogrammetry.

Pappa, Richard S.↗