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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Measurements of K-edge and L-edge extended x-ray absorption fine structure at the national ignition facility (invited)

High-energy-density laser facilities and advances in dynamic compression techniques have expanded access to material states in the Terapascal regime relevant to inertial confinement fusion, planetary science, and geophysics. However, experimentally determining the material temperature in these extreme conditions has remained a difficult challenge. Extended X-ray Absorption Fine Structure (EXAFS), referring to the modulations in x-ray absorption above an absorption edge from photoelectrons’ interactions with neighboring atoms, has proven to be a versatile and robust technique for probing material temperature and density for mid-to-high Z elements under dynamic compression. The current platform at the National Ignition Facility has developed six configurations for EXAFS measurements between 7 and 18 keV for different absorption edges (Fe K, Co K, Cu K, Ta L3, Pb L3, and Zr K) using a curved-crystal spectrometer and a bright, continuum foil x-ray source. Here, in this work, we describe the platform geometry, x-ray source performance, spectrometer resolution and throughput, design considerations, and data in ambient and dynamic-compression conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware

The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of accuracy, atom count (spatial scale), and duration (temporal scale). Since the mid-2000s, computer platforms have, however, failed to provide strong scaling for MD, as scale-out central processing unit (CPU) and graphics processing unit (GPU) platforms that provide substantial increases to spatial scale do not lead to proportional increases in temporal scale. Important scientific problems therefore remained inaccessible to direct simulation, prompting the development of increasingly sophisticated algorithms that present significant complexity, accuracy, and efficiency challenges. While bespoke MD-only hardware solutions have provided a path to longer timescales for specific physical systems, their impact on the broader community has been mitigated by their limited adaptability to new methods and potentials. In this work, we show that a novel computing architecture, the Cerebras wafer scale engine, completely alters the scaling path by delivering unprecedentedly high simulation rates up to 1.144 M steps/s for 200 000 atoms whose interactions are described by an embedded atom method potential. This enables direct simulations of the evolution of materials using general-purpose programmable hardware over millisecond timescales, dramatically increasing the space of direct MD simulations that can be carried out. In this paper, we provide an overview of advances in MD over the last 60 years and present our recent result in the context of historical MD performance trends.

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

Protein folds vs. protein folding: Differing questions, different challenges

We report protein fold prediction using deep-learning artificial intelligence (AI) has transformed the field of protein structure prediction. By combining physical and geometric constraints—and especially patterns extracted from the Protein Data Bank —these machine learning algorithms can predict protein structures at or near atomic resolution and do so in seconds. Today, these computational methods have now solved more than 200 million protein structures, which are accessible from the AlphaFold Protein Structure Database. This accomplishment seems all the more remarkable because few thought it possible or saw it coming. Deservedly, deep-learning AI was named Science magazine’s 2021 “breakthrough of the year”. Clearly, deep-learning AI represents a major advance in protein fold prediction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Rippled metamaterials with scale-dependent tailorable elasticity

Thermally induced ripples are intrinsic features of nanometer-thick films, atomically thin materials, and cell membranes, significantly affecting their elastic properties. Despite decades of theoretical studies on the mechanics of suspended thermalized sheets, controversy still exists over the impact of these ripples, with conflicting predictions about whether elasticity is scale-dependent or scale-independent. Experimental progress has been hindered so far by the inability to have a platform capable of fully isolating and characterizing the effects of ripples. This knowledge gap limits the fundamental understanding of thin materials and their practical applications. Here, we show that thermal-like static ripples shape thin films into a class of metamaterials with scale-dependent, customizable elasticity. Utilizing a scalable semiconductor manufacturing process, we engineered nanometer-thick films with precisely controlled frozen random ripples, resembling snapshots of thermally fluctuating membranes. Resonant frequency measurements of rippled cantilevers reveal that random ripples effectively renormalize and enhance the average bending rigidity and sample-to-sample variations in a scale-dependent manner, consistent with recent theoretical estimations. The predictive power of the theoretical model, combined with the scalability of the fabrication process, was further exploited to create kirigami architectures with tailored bending rigidity and mechanical metamaterials with delayed buckling instability.

Applied Physical Sciences↗
DOE OSTI2025

Nanometer-thick ultraflat cantilever resonators

Nanomechanical devices made from ultrathin materials are transforming diverse fields, including sensing, signal processing, and quantum technologies. However, as these materials become thinner, their low bending rigidity poses significant fabrication challenges, and achieving nanometer-thick flat cantilevers with consistent and predictable mechanical responses has remained elusive despite decades of research. Here we present nanometer-thick, ultraflat cantilever resonators fabricated using atomic layer deposition. By effectively mitigating the effects of uncontrollable built-in strain and geometric disorder, the ultraflat nanocantilevers exhibit resonance frequencies closely aligned with thin-plate theory predictions and display low sample-to-sample variability. These cantilevers maintain mechanical stability in both vacuum and air environments, even at large length-to-thickness ratios of up to 3000. The ultraflat nanocantilevers are approaching the thickness limit, beyond which thermal fluctuations at room temperature can spontaneously induce random ripples in otherwise flat films.

nanofabrication↗
DOE OSTI2023

Operando study of mechanical integrity of high-volume expansion Li-ion battery anode materials coated by Al 2 O 3

Group IV elements and their oxides, such as Si, Ge, Sn and SiO have much higher theoretical capacity than commercial graphite anode. However, these materials undergo large volume change during cycling, resulting in severe structural degradation and capacity fading. Al 2 O 3 coating is considered an approach to improve the mechanical stability of high-capacity anode materials. To understand the effect of Al 2 O 3 coating directly, we monitored the morphology change of coated/uncoated Sn particles during cycling using operando focused ion beam–scanning electron microscopy. Here, the results indicate that the Al 2 O 3 coating provides local protection and reduces crack formation at the early stage of volume expansion. The 3 nm Al 2 O 3 coating layer provides better protection than the 10 and 30 nm coating layer. Nevertheless, the Al 2 O 3 coating is unable to prevent the pulverization at the later stage of cycling because of large volume expansion.

25 ENERGY STORAGE↗
DOE OSTI2025

Tunable phase-change metasurfaces coupled with mid-infrared molecular vibrations

Chiral optical metasurfaces have emerged as a promising platform in coupling with molecular vibrational fingerprints through the enhanced light-matter interaction under different circularly polarized light illumination. Here, this work reports the mode coupling between the mid-infrared phonon vibrations of polymethyl methacrylate (PMMA) molecules and the thermally tunable chiral metasurfaces based on the phase-change material Ge₂Sb₂Te₅ (GST-225). Phase-change chiral metasurfaces with high circular dichroism (CD) in absorption and tunable plasmonic resonance in the frequency range of 48–56 THz are demonstrated, which covers the phonon vibrational frequency of PMMA molecules at 52 THz. The mode splitting features are observed in the absorption and CD spectra when the metasurface resonance is tuned across the phonon vibrational frequency of PMMA molecules during the phase transition of GST-225. The underlying mechanism of molecule-metasurface coupling is further revealed by studying the electric field and power loss density distributions of the phonon–plasmon coupled modes under both left-handed and right-handed circularly polarized (LCP and RCP) light. The demonstrated results show the potential of dynamically tunable chiral metasurfaces for the applications in label-free molecular sensing, biomedical diagnostics, thermal imaging, and mid-infrared photonics.

Tang, Haotian [Missouri Univ. of Science and Techn↗
DOE OSTI2022

Range shifts in a foundation sedge potentially induce large Arctic ecosystem carbon losses and gains

Foundation species have disproportionately large impacts on ecosystem structure and function. As a result, future changes to their distribution may be important determinants of ecosystem carbon (C) cycling in a warmer world. We assessed the role of a foundation tussock sedge (Eriophorum vaginatum) as a climatically vulnerable C stock using field data, a machine learning ecological niche model, and an ensemble of terrestrial biosphere models (TBMs). Field data indicated that tussock density has decreased by ~0.97 tussocks per m2 over the past ~38 years on Alaska's North Slope from ~1981 to 2019. This declining trend is concerning because tussocks are a large Arctic C stock, which enhances soil organic layer C stocks by 6.9% on average and represents 745 Tg C across our study area. By 2100, we project that changes in tussock density may decrease the tussock C stock by 41% in regions where tussocks are currently abundant (e.g. -0.8 tussocks per m2 and -85 Tg C on the North Slope) and may increase the tussock C stock by 46% in regions where tussocks are currently scarce (e.g. +0.9 tussocks per m2 and +81 Tg C on Victoria Island). These climate-induced changes to the tussock C stock were comparable to, but sometimes opposite in sign, to vegetation C stock changes predicted by an ensemble of TBMs. Our results illustrate the important role of tussocks as a foundation species in determining future Arctic C stocks and highlight the need for better representation of this species in TBMs..

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Of Actors, Cities and Energy Systems: Advancing the Transformative Potential of Urban Electrification

The electrification of transportation and the integration of electric vehicles (EVs) with buildings connected to clean grids has been touted as one of the key solutions to the global decarbonization challenge. Cities are on the frontlines of current and future electrification, as they depend on and drive electricity generation, distribution, and use. City actors also occupy a central role in the actions to enable electrification to support energy transitions in efficient, equitable, environmentally sound, and resilient ways. Currently, however, research and development on the interactions between actors, cities and energy systems is predominantly conducted in disciplinary siloes. This topical review analyzes the transformational potential of urban electrification. It focuses on efforts to electrify transportation and integrate EVs with buildings connected to a clean grid. We find that actions in these area are driving change; they are adopted by wealthier populations and on an experimental basis by specific communities. Their larger-scale growth is constrained by institutional, behavioral, and infrastructural factors. We also find that existing siloed disciplinary approaches are often incompatible with advancing holistic research. To achieve that, divergent communities of scholars need to come together to integrate their research and create broader perspectives. Through incorporation of the social sciences, these perspectives need to consider the societal limits and potentials brought to bear by human behavior and decision making. Only then can urban electrification be understood as the empirically rich and socially complex topic that it is. And only with this understanding will innovations and smart policy actions be able to tap into the transformational potential of urban electrification.

cities↗
DOE OSTI2023

Shower thoughts: why scientists should spend more time in the rain

Abstract Stormwater is a vital resource and dynamic driver of terrestrial ecosystem processes. However, processes controlling interactions during and shortly after storms are often poorly seen and poorly sensed when direct observations are substituted with technological ones. We discuss how human observations complement technological ones and the benefits of scientists spending more time in the storm. Human observation can reveal ephemeral storm-related phenomena such as biogeochemical hot moments, organismal responses, and sedimentary processes that can then be explored in greater resolution using sensors and virtual experiments. Storm-related phenomena trigger lasting, oversized impacts on hydrologic and biogeochemical processes, organismal traits or functions, and ecosystem services at all scales. We provide examples of phenomena in forests, across disciplines and scales, that have been overlooked in past research to inspire mindful, holistic observation of ecosystems during storms. We conclude that technological observations alone are insufficient to trace the process complexity and unpredictability of fleeting biogeochemical or ecological events without the shower thoughts produced by scientists’ human sensory and cognitive systems during storms.

ecosystem functioning↗
DOE OSTI2023

CasPEDIA Database: a functional classification system for class 2 CRISPR-Cas enzymes

Abstract CRISPR-Cas enzymes enable RNA-guided bacterial immunity and are widely used for biotechnological applications including genome editing. In particular, the Class 2 CRISPR-associated enzymes (Cas9, Cas12 and Cas13 families), have been deployed for numerous research, clinical and agricultural applications. However, the immense genetic and biochemical diversity of these proteins in the public domain poses a barrier for researchers seeking to leverage their activities. We present CasPEDIA (http://caspedia.org), the Cas Protein Effector Database of Information and Assessment, a curated encyclopedia that integrates enzymatic classification for hundreds of different Cas enzymes across 27 phylogenetic groups spanning the Cas9, Cas12 and Cas13 families, as well as evolutionarily related IscB and TnpB proteins. All enzymes in CasPEDIA were annotated with a standard workflow based on their primary nuclease activity, target requirements and guide-RNA design constraints. Our functional classification scheme, CasID, is described alongside current phylogenetic classification, allowing users to search related orthologs by enzymatic function and sequence similarity. CasPEDIA is a comprehensive data portal that summarizes and contextualizes enzymatic properties of widely used Cas enzymes, equipping users with valuable resources to foster biotechnological development. CasPEDIA complements phylogenetic Cas nomenclature and enables researchers to leverage the multi-faceted nucleic-acid targeting rules of diverse Class 2 Cas enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Ray-tracing image simulations of transparent objects with complex shape and inhomogeneous refractive index

Optical images of transparent three-dimensional objects can be different from a replica of the object’s cross section in the image plane, due to refraction at the surface or in the body of the object. Simulations of the object’s image are thus needed for the visualization and validation of physical models. We report ray tracing image simulations that achieved high physical fidelity, reproducing optical behaviors and image features not rendered in previous studies. We replicated brightfield microscopy images of drops with complex shapes, and images of pressure and shock waves traveling inside them. For high physical fidelity, the simulations must replicate the spatial and angular distribution of illumination rays, and both the experiment and the simulation must be designed for accurate optical modeling. The simulations are highly sensitive to the properties of the drops and can be used to diagnose and refine fluid dynamics models. The simulated images can also be optimized to extract multiple 3D properties from experimental images. Compared to specialized single-shot 3D imaging methods, this approach has the advantage that it preserves the experimental simplicity, the high resolution, and the visual interpretability characteristic to basic optical imaging. The techniques introduced here are directly applicable to optical microscopy, so they can be used in other fields, such as microfluidics and biology, to expand the type and the accuracy of three-dimensional information that can be extracted from basic optical images.

Cavitation↗
DOE OSTI2025

200-fold increase in dynamic strength of platinum at 430 GPa without a phase transformation

Here, the high-pressure strength of solid platinum is studied at the National Ignition Facility via Rayleigh-Taylor ripple growth under ramp compression. Laser-driven experiments reached pressures up to 430 GPa, collecting velocimetry and radiography data. Despite no phase transformation, the observed ripple growth aligns with hydrodynamic simulations using an amplified Steinberg-Guinan model, resulting in a 200-fold increase in strength. Molecular dynamics simulations of platinum ramp compression yield similar von Mises stress at comparable high pressure and high strain rate conditions. These findings represent the highest-pressure strength measurements ever achieved for platinum and offer critical insight into its significant strengthening behavior under high pressure and strain rate conditions.

Righi, Gaia [Lawrence Livermore National Laborator↗
DOE OSTI2021

First β-decay spectroscopy of 135 In and new β-decay branches of 134 In

The β decay of the neutron-rich 134 In and 135 In was investigated experimentally in order to provide new insights into the nuclear structure of the tin isotopes with magic proton number Z=50 above the N=82 shell. The β-delayed γ-ray spectroscopy measurement was performed at the ISOLDE facility at CERN, where indium isotopes were selectively laser-ionized and on-line mass separated. Three β-decay branches of 134 In were established, two of which were observed for the first time. Population of neutron-unbound states decaying via γ rays was identified in the two daughter nuclei of 134 In, 134 Sn and 133 Sn, at excitation energies exceeding the neutron separation energy by 1 MeV. The β-delayed one- and two-neutron emission branching ratios of 134 In were determined and compared with theoretical calculations. The β-delayed one-neutron decay was observed to be dominant β-decay branch of 134 In even though the Gamow-Teller resonance is located substantially above the two-neutron separation energy of 134 Sn. Transitions following the β decay of 135 In are reported for the first time, including γ rays tentatively attributed to 135 Sn. In total, six new levels were identified in 134 Sn on the basis of the βγγ coincidences observed in the 134 In and 135 Inβ decays. A transition that might be a candidate for deexciting the missing neutron single-particle 13/2 + state in 133 Sn was observed in both β decays and its assignment is discussed. Experimental level schemes of 134 Sn and 135 Sn are compared with shell-model predictions. Using the fast timing technique, half-lives of the 2 + , 4 + , and 6 + levels in 134 Sn were determined. From the lifetime of the 4 + state measured for the first time, an unexpectedly large B(E2;4 + → 2 + ) transition strength was deduced, which is not reproduced by the shell-model calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Lifetime measurements in 102 Mo interpreted in the interacting boson model and the X(5) symmetry

Lifetimes of low-lying excited states in 102 Mo populated in the two-neutron transfer reaction 100 Mo ⁢( 18 O, 16 O)⁢ 102 Mo were measured using the recoil distance Doppler shift method at the IFIN-HH Tandem accelerator. Lifetimes of the $2^+_1$, $0^+_2$, $4^+_1$, $2^+_2$, $2^+_3$, $3^+_1$, $6^+_1$, ($0^+_3$), $4^+_2$, ($3^−_1$), and ($5^−_1$) states were obtained. The deduced electromagnetic transition strengths have been compared to calculations performed in the interacting boson model framework including models representing the U(5) and X(5) symmetries. It is found that 102 Mo lies between the U(5) limit and the X(5) critical point symmetry.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Generation of shock trains in free liquid jets with a nanosecond green laser

Shock wave trains in liquid jets were previously generated only by ablation with femtosecond x-ray lasers. Here we show that shock trains in water microjets can be also generated using nanosecond green laser pulses with 1- to 10-mJ energy. Furthermore, the ablation of 15-, 20-, 30-, and 70-μm water microjets opened a gap in the jets and launched an initial shock wave. Fully developed shock trains were observed in the 30- and 70-μm jets up to 250-ns delays, and these trains were also transmitted inside the nozzles. A few tens of nanoseconds after the pulse, the shock dynamics and its pressure became similar to the ones generated by x-ray lasers, with a more rapid pressure decay in thinner jets. At time delays exceeding 100 ns in the 30-μm jets, the leading shock pressure stabilized to an approximately constant pressure of 40 MPa. The energy density deposited in the jets was estimated at 30 MJ/cm 3 by comparing the jet gaps in the green and x-ray laser experiments, and matched previous estimates for optical ablation in water. Here, the pressure decay in the 30-μm jets was modeled based on the pressure decay observed in x-ray laser experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Rocket drops: The self-propulsion of supercooled freezing drops

Isolated supercooled water drops have been observed to move spontaneously while freezing in vacuum. This motion is caused by an increase of the evaporation rate during the early stages of freezing, which transfers momentum to the drops, similar to rocket propulsion. As in other cases of self-propulsion, symmetry-breaking is necessary, and occurs when ice nucleation occurs away from the center of the drop. The self-propulsion velocity was modeled analytically for a simplified case, and numerically for two experiments. Here, the model predicts peak velocities on the order of 1 m/s in vacuum, and a drop kinematics similar to that observed experimentally. In air, the self-propulsion velocity is expected to be much smaller but may be detectable for micron-sized drops.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗