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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Joint X-Ray, Kinetic Sunyaev–Zeldovich, and Weak Lensing Measurements: Toward a Consensus Picture of Efficient Gas Expulsion from Groups and Clusters

There is no consensus on how baryon feedback shapes the underlying matter distribution from either simulations or observations. We confront the uncertain landscape by jointly analyzing new measurements of the gas distribution around groups and clusters—DESI+ACT kinetic Sunyaev–Zel’dovich (kSZ) effect profiles and eROSITA X-ray gas masses—with mean halo masses characterized by galaxy–galaxy lensing. Across a wide range of halo masses ( M 500 = 10 13−14 M ⊙ ) and redshifts (0 < z < 1), we find evidence of more efficient gas expulsion beyond several R 500 than predicted by most state-of-the-art simulations. A like-with-like comparison reveals all kSZ and X-ray observations are inconsistent with the fiducial 1 Gpc 3 hydrodynamical FLAMINGO simulation, which was calibrated to reproduce pre-eROSITA X-ray gas fractions: eROSITA X-ray gas fractions are 2 × lower than the simulation, and the kSZ measurements are combined >8σ discrepant. The FLAMINGO simulation variant with the most gas expulsion, and therefore the most suppression of the matter power spectrum relative to a dark-matter-only simulation, provides a good description of how much gas is expelled and how far it extends; the enhanced gas depletion is achieved by more powerful but less frequent AGN outbursts. Joint kSZ, X-ray, and lensing measurements form a consistent picture of gas expulsion beyond several R 500 , implying a more suppressed matter power spectrum than predicted by most recent simulations. Complementary observables (e.g., thermal Sunyaev–Zel’dovich effect and fast radio bursts) and next-generation simulations are critical to understanding the physical mechanism behind this extreme gas expulsion and mapping its impact on the large-scale matter distribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Fiber Uncertainty Visualization for Bivariate Data With Parametric and Nonparametric Noise Models

Visualization and analysis of multivariate data and their uncertainty are top research challenges in data visualization. Constructing fiber surfaces is a popular technique for multivariate data visualization that generalizes the idea of level-set visualization for univariate data to multivariate data. Here, in this paper, we present a statistical framework to quantify positional probabilities of fibers extracted from uncertain bivariate fields. Specifically, we extend the state-of-the-art Gaussian models of uncertainty for bivariate data to other parametric distributions (e.g., uniform and Epanechnikov) and more general nonparametric probability distributions (e.g., histograms and kernel density estimation) and derive corresponding spatial probabilities of fibers. In our proposed framework, we leverage Green's theorem for closed-form computation of fiber probabilities when bivariate data are assumed to have independent parametric and nonparametric noise. Additionally, we present a nonparametric approach combined with numerical integration to study the positional probability of fibers when bivariate data are assumed to have correlated noise. For uncertainty analysis, we visualize the derived probability volumes for fibers via volume rendering and extracting level sets based on probability thresholds. We present the utility of our proposed techniques via experiments on synthetic and simulation datasets.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Spectral Bio-indicator Simulations for Tracking Photosynthetic Activities in a Corn Field

Accurate assessment of vegetation canopy optical properties plays a critical role in monitoring natural and managed ecosystems under environmental changes. In this context, radiative transfer (RT) models simulating vegetation canopy reflectance have been demonstrated to be a powerful tool for understanding and estimating spectral bio-indicators. In this study, two narrow band spectroradiometers were utilized to acquire observations over corn canopies for two summers. These in situ spectral data were then used to validate a two-layer Markov chain-based canopy reflectance model for simulating the Photochemical Reflectance Index (PRI), which has been widely used in recent vegetation photosynthetic light use efficiency (LUE) studies. The in situ PRI derived from narrow band hyperspectral reflectance exhibited clear responses to: 1) viewing geometry which affects the asset of light environment; and 2) seasonal variation corresponding to the growth stage. The RT model (ACRM) successfully simulated the responses to the variable viewing geometry. The best simulations were obtained when the model was set to run in the two layer mode using the sunlit leaves as the upper layer and shaded leaves as the lower layer. Simulated PRI values yielded much better correlations to in situ observations when the cornfield was dominated by green foliage during the early growth, vegetative and reproductive stages (r = 0.78 to 0.86) than in the later senescent stage (r = 0.65). Further sensitivity analyses were conducted to show the important influences of leaf area index (LAI) and the sunlit/shaded ratio on PRI observations.

Cheng, Yen-Ben↗
NASA NTRS2015

Technology Demonstration Missions

Technology Demonstration Missions (TDM) is in its third year of execution, being initiated in 2010 and baselined in January of 2012. There are 11 projects that NASA Marshall Space Flight Center (MSFC) has contributed to or led: (1) Evolvable Cryogenics (eCryo): Cyrogenic Propellant Storage and Transfer Engineering Development Unit (EDU), a proof of manufacturability effort, used to enhance knowledge and technology related to handling cryogenic propellants, specifically liquid hydrogen. (2) Composites for Exploration Upper Stage (CEUS): Design, build, test, and address flight certification of a large composite shell suitable for the second stage of the Space Launch System (SLS). (3) Deep Space Atomic Clock (DSAC): Spaceflight to demo small, low-mass atomic clock that can provide unprecedented stability for deep space navigation. (4) Green Propellant Infusion Mission (GPIM): Demo of high-performance, green propellant propulsion system suitable for Evolved Expendable Launch Vehicle (EELV) Secondary Payload Adapter (ESPA)-class spacecraft. (5) Human Exploration Telerobotics (HET): Demonstrating how telerobotics, remote control of a variety of robotic systems, can take routine, highly repetitive, dangerous or long-duration tasks out of human hands. (6) Laser Communication Relay Demo (LCRD): Demo to advance optical communications technology toward infusion into deep space and near Earth operational systems, while growing the capabilities of industry sources. (7) Low Density Supersonic Decelerator (LDSD): Demo new supersonic inflatable decelerator and parachute technologies to enable Mars landings of larger payloads with greater precision at a wider range of altitudes. (8) Mars Science Laboratory (MSL) Entry Descent & Landing Instrumentation (MEDLI): Demo of embedded sensors embedded in the MSL heat shield, designed to record the heat and atmospheric pressure experienced during the spacecraft's high-speed, hot entry in the Martian atmosphere. (9) Solar Electric Propulsion (SEP): 50-kW class spacecraft that uses flexible blanket solar arrays for power generation and an electric propulsion system that delivers payload from low-Earth orbit to higher orbits. (10) Solar Sail Demonstration (SSD): Demo to validate sail deployment techniques for solar sails that are propelled by the pressure of sunlight. (11) Terrestrial HIAD Orbit Reentry (THOR): Demo of a 3.7-m Hypersonic Inflatable Aerodynamic Decelerator (HIAD) entry vehicle to test second generation aerothermal performance and modeling.

McDougal, John↗
DOE OSTI2023

LA100 Equity Strategies. Chapter 3: Community-Guided Energy Equity Strategies

The LA100 Equity Strategies project synthesizes community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. Grounded in the analysis of past and ongoing energy inequities and engagement with underserved communities, the project presents community-guided strategies that aim to operationalize recognition and procedural justice. Chapters 1 and 2 target the problem space - the causal factors, impact areas, and values affecting LA's energy justice landscape. This chapter threads those themes through to begin focusing on the solution space. We examine community-identified problems and solutions through the lens of recognition and procedural justice, presenting analysis and strategies that form the basis for more equitable outcomes in LA's energy transition. In our listening sessions, underserved Angelenos highlighted the need to transition away from the status quo one participant described as "transactional extraction of information to check the box. To say yes, we engaged." She asked the LA Department of Water and Power (LADWP) to approach her community with respect and transparency, stating, "We consider you all to be experts in your community, and we'd like to authentically engage with you in the decision-making process. So, I do think there needs to be some intentional actions for that rapport building and that trust building." The community-informed analysis and strategies described in this chapter, which are foundational to the LA100 Equity Strategies project, rise to the challenge of engaging authentically to build rapport, establish relationships of respect, and meaningfully involve Angelenos in the decision-making process. LADWP is already making concerted efforts to redress a disproportionate distribution of investments in physical infrastructure and energy efficient technologies in Los Angeles. This chapter concentrates on the challenge to further rectify past and ongoing inequities in the social, cultural, and institutional scaffolding of Los Angeles. We examine community-guided strategies to tackle this challenge, informed by community input on how all Angelenos can equitably access green jobs and affordable, safe, and resilient energy services, technologies, and programs. These actionable strategies can help move energy equity programs from plans to applied practices, supporting LADWP in launching a just and equitable clean energy transition.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Diversity in Photoprotection and Energy Balancing in Terrestrial and Aquatic Phototrophs

The evolution of oxygenic photosynthesis enabled organisms to use sunlight as an energy source, allowing them to colonize new niches. At the same time, life (as we know it) places severe constraints on photosynthesis. For example, the initial reactions of photosynthesis involve highly energetic intermediates that, if not controlled, can generate highly toxic side products (especially reactive oxygen species, ROS), that can damage other essential components of the organisms it powers. Photosynthesis must therefore be tightly regulated to balance the need for efficient energy conversion with the necessity of avoiding photodamage (Gust D, Kramer D, Moore A, Moore T, Vermaas W, Mater Res Bull 33:383–389, 2008). A related constraint on photosynthesis is the need to precisely balance how much energy is stored in ATP and NADPH to precisely meet biochemical demands. If this balancing does not occur, the system will fail, leading to photodamage (Kramer DM, Evans JR, Plant Physiol 155:70–78, 2011). Consideration of these requirements is essential for efforts to improve the efficiency of photosynthesis by introducing CO 2 concentrating mechanisms, altering metabolism or biosynthetic pathways to shunt energy to alternative products (Kramer DM, Evans JR, Plant Physiol 155:70–78, 2011). These balancing processes must be extremely robust to contend with the rapid and unpredictable fluctuations in environmental conditions and metabolic demands that occur in nature. A large body of work has come from model systems, especially terrestrial higher plants and the green alga Chlamydomonas reinhardtii, leading to a model for the regulation of light reactions that involves 1) sensing of the pH gradient component of the thylakoid proton motive force (pmf), and 2) the redox state of the plastoquinone- and stromal pools. Over the short term, these sensors trigger regulation of light capture by altering the activity of ATP synthase leading to adjustments in lumen pH, which fine tunes light capture through nonphotochemical quenching (NPQ) and control of electron flow by adjusting the rate of PQH 2 oxidation at the b 6 f complex. Simultaneously, this system controls the balance of ATP/NADPH by adjusting electron flux to linear and cyclic electron flow pathways to balance ATP/NADPH. This integrated “pmf paradigm” model explains much of the existing data on plants and green algae, but may not extend to other diverse organisms. This review considers how advances in our understanding of photosynthesis over the past 7–8 years, particularly in the discoveries of diverse biochemical/biophysical mechanisms in aquatic photosynthetic species, affects the view of energy balance, including the shunting of electrons to O 2 through the flavodiiron proteins (FLV), the plastid terminal oxidase, the dissipation of electric field by ion movements, and the activation of alternative electron sinks. Furthermore, we will introduce the basic model that has been developed for higher plant chloroplasts, then contrast these with selected aquatic systems, focusing on how the differences impact the needs to re-balance both energy input and its partitioning into energy currencies.

Kanazawa, Atsuko↗
DOE OSTI2025

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and extending traditional property estimation schemes. However, DNNs require large amounts of training data, are challenging to interpret, require large amounts of memory to load even during inference, and have severe difficulties incorporating qualitative chemical knowledge, which are often desired for molecular property prediction tasks. Here, in this study, we present PySIDT (https://github.com/zadorlab/PySIDT), a software for training and running inference on Subgraph Isomorphic Decision Trees (SIDTs). SIDTs are graph-based decision trees made of nodes associated with molecular substructures. Inference is done by descending target molecular structures down the decision tree to nodes with matching subgraph isomorphic substructures and making predictions based on the final (most specific) nodes matched. SIDTs scale down well to dataset sizes much smaller than is feasible for DNNs. As trees of molecular substructures, SIDTs are inherently readable and easy to visualize, making them easy to analyze. They are also straightforward to extend and retrain, facilitate uncertainty estimation, and enable easy integration of expert knowledge. We demonstrate the SIDT approach discussing its application to a diverse range of molecular prediction tasks: rate coefficient estimation, diffusion coefficient estimation, thermochemistry estimation, transition state bond stretch prediction, p K a prediction, stability of molecular structures, stability of surface structures, and prediction of surface lateral interaction energetics. Additionally, we demonstrate the power of the SIDT algorithms in two direct learning curve vanilla comparisons with the popular DNN-based software Chemprop and the popular gradient boosted trees-based software XGBoost on enthalpy of formation and rate coefficient prediction tasks. In particular, in the enthalpy of formation case, vanilla PySIDT is able to outperform vanilla Chemprop and XGBoost across the full range of training/validation set sizes out to 11,560 data points.

Johnson, Matthew Sean [Sandia National Laboratorie↗
DOE OSTI2023

Leaving in the lead: Priorities for perovskite photovoltaics

The need for moving electricity generation to a sustainable model requires the development of low cost ubiquitous photovoltaics (PVs) to harvest the planet’s primary energy source, the Sun. Building upon the successes of Si-based and CdTe-based PV technologies, PVs with lower-embodied energy and requiring lower carbon dioxide equivalent to produce will be required to meet long-term sustainability goals. In particular, thin-film technologies, such as high-efficiency metal halide perovskite (MHP) PV modules, provide avenues to reduced embodied energy, lower energy payback times, and enabling energy-dense tandems [H. M. Wikoff et al., Joule 6(7), 1710–1725 (2022) and V. Fthenakis, Renewable Sustainable Energy Rev. 13(9), 2746–2750 (2009)]. The ability to improve efficiency and lower energy payback time of next generation thin-film PV modules is a critical foundation for green H2 and electrification more broadly. In this regard, Pb-based MHP-PVs have separated themselves as a result of the high-efficiencies that can be realized across a range of electronic gaps. Questions regarding Pb-based MHP-PVs that are often asked, as the challenges of efficiency and reliability are met, revolve around the “problem” of the Pb content. Specifically, “does Pb toxicity preclude MHP-PV modules from being deployed at the TW scale?” To provide this sense of scale, in 2021, the United States burned 10.5 quads of coal, with 90% of that used for electricity generation. Given the energy content of coal of 29 MJ/kg and a residual lead content in that coal of 30 mg/kg, electricity generation from coal resulted in more lead emitted into the atmosphere than what would be required to produce over 2 TW of MHP-PV name plate capacity (assuming a 20% module efficiency and an ∼700 nm active layer). This amounts to more PV power than has been deployed across all PV technologies and geographies to date. This only includes US coal consumption; the rest of the world would be much larger. This example illustrates the scale of the material usage relative to the energy production. Imagine a power-generation technology that offsets these Pb emissions from coal and essentially sequesters this Pb content between two sheets of impermeable glass. Why should we let Pb’s history of misuse prevent it from being included in next generation PV modules that can enable a sustainable energy future?

14 SOLAR ENERGY↗
DOE OSTI2023

SCOMAP-XD : atomistic deuterium contrast matching for small-angle neutron scattering in biology

The contrast-variation method in small-angle neutron scattering (SANS) is a uniquely powerful technique for determining the structure of individual components in biomolecular systems containing regions of different neutron scattering length density ρ . By altering the ρ of the target solute and the solvent through judicious incorporation of deuterium, the scattering of desired solute features can be highlighted. Most contrast-variation methods focus on highlighting specific bulk solute elements, but not on how the scattering at specific scattering vectors q , which are associated with specific structural distances, changes with contrast. Indeed, many systems exhibit q -dependent contrast effects. Here, a method is presented for calculating both bulk contrast-match points and q -dependent contrast using 3D models with explicit solute and solvent atoms and SASSENA , an explicit-atom SANS calculator. The method calculates the bulk contrast-match points within 2.4% solvent D 2 O accuracy for test protein–nucleic acid and lipid nanodisc systems. The method incorporates a general model for the incorporation of deuterium at non-exchangeable sites that was derived by performing mass spectrometry on green fluorescent protein. The method also decomposes the scattering profile into its component parts and identifies structural features that change with contrast. The method is readily applicable to a variety of systems, will expand the understanding of q -dependent contrast matching and will aid in the optimization of next-generation neutron scattering experiments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Scale-up of microwave-assisted, continuous flow, liquid phase reactors: Application to 5-Hydroxymethylfurfural production

Microwave (MW) technology can be powerful for the electrification and intensification of chemical manufacturing. However, very few examples of scaled MW processes exist. In this work, we build a scaled, MW-assisted, continuous flow reactor for the processing of liquid phase chemistries with specific application to 5-hydroxymethylfurfural (HMF) production. Here, we demonstrate a corresponding computational fluid dynamics model to simulate the reactor’s temperature profile and performance, both of which are in good agreement with experiments. We construct a surrogate model to relate operating parameters to performance for guiding experiments, without demanding simulations, via active learning. Heat recirculation is demonstrated in this scaled reactor, further extending its scale and reducing the energy demand. An HMF yield of ~55 % and a productivity of 0.1 kg/hr, 8x higher than any other reactor, at a flowrate >20x than prior work, are demonstrated while maintaining energy efficiency of >98 %. A basic economic analysis estimates a $1.85/kg cost of HMF from fructose and >60 % reduction in CO 2 emissions than a conventional system without considering the impact of green electricity. We demonstrate that MW technology is well-applied to systems larger than the laboratory scale, and strategies to further reduction in cost and CO 2 are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

The Neutron Star Interior Composition Explorer (NICER): Design and Development

During 2014 and 2015, NASA's Neutron star Interior Composition Explorer (NICER) mission proceeded successfully through Phase C, Design and Development. An X-ray (0.2{12 keV) astrophysics payload destined for the International Space Station, NICER is manifested for launch in early 2017 on the Commercial Resupply Services SpaceX-11 flight. Its scientific objectives are to investigate the internal structure, dynamics, and energetics of neutron stars, the densest objects in the universe. During Phase C, flight components including optics, detectors, the optical bench, pointing actuators, electronics, and others were subjected to environmental testing and integrated to form the flight payload. A custom-built facility was used to co-align and integrate the X-ray \concentrator" optics and silicon-drift detectors. Ground calibration provided robust performance measures of the optical (at NASA's Goddard Space Flight Center) and detector (at the Massachusetts Institute of Technology) subsystems, while comprehensive functional tests prior to payload-level environmental testing met all instrument performance requirements. We describe here the implementation of NICER's major subsystems, summarize their performance and calibration, and outline the component-level testing that was successfully applied.

SEXTANT↗
DOE OSTI2023

Probing the Origin of Changing-look Quasar Transitions with Chandra

Extremely variable quasars can also show strong changes in broad-line emission strength and are known as changing-look quasars (CLQs). To study the CLQ transition mechanism, we present a pilot sample of CLQs with X-ray observations in both the bright and faint states. From a sample of quasars with bright-state archival SDSS spectra and (Chandra or XMM-Newton) X-ray data, we identified five new CLQs via optical spectroscopic follow-up and then obtained new target-of-opportunity X-ray observations with Chandra. No strong absorption is detected in either the bright- or the faint-state X-ray spectra. The intrinsic X-ray flux generally changes along with the optical variability, and the X-ray power-law slope becomes harder in the faint state. Large-amplitude mid-infrared variability is detected in all five CLQs, and it echoes the variability in the optical with a time lag expected from the light-crossing time of the dusty torus for CLQs with robust lag measurements. The changing-obscuration model is not consistent with the observed X-ray spectra and spectral energy distribution changes seen in these CLQs. It is highly likely that the observed changes are due to the changing accretion rate of the supermassive black hole, so the multiwavelength emission varies accordingly, with promising analogies to the accretion states of X-ray binaries.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1986

Managing Ada development

The Ada programming language was developed under the sponsorship of the Department of Defense to address the soaring costs associated with software development and maintenance. Ada is powerful, and yet to take full advantage of its power, it is sufficiently complex and different from current programming approaches that there is considerable risk associated with committing a program to be done in Ada. There are also few programs of any substantial size that have been implemented using Ada that may be studied to determine those management methods that resulted in a successful Ada project. The items presented are the author's opinions which have been formed as a result of going through an experience software development. The difficulties faced, risks assumed, management methods applied, and lessons learned, and most importantly, the techniques that were successful are all valuable sources of management information for those managers ready to assume major Ada developments projects.

Green, James R.↗
NASA NTRS1994

Radio sounding of the magnetosphere from a lunar-based VLF array

Using a lunar-based active radio transmitter and receiver system operating in the 'free space' wave modes, we can obtain much information on the structures and dynamics of remote magnetospheric plasma regions in a way similar to ionosondes. Powerful, narrow-band electromagnetic pulses can be transmitted over a wide frequency range (from 10 kHz to 1 MHz). The signals would be refracted and reflected off magnetospheric structures such as the plasmapause, plasmasheet, magnetopause, and the high and low latitude boundary layers. With a series of long dipole antennas, ranging in size from 400 m to 20 km with an output voltage ranging from 6 kV to less than 0.2 kV, a target plasma region at up to 100 R(sub E) can be explored. We illustrate this remote sensing technique by using the plasmasphere as a remote target, and modeling the propagations of the sounder transmitted and received pulses by ray tracing calculations.

Green, James L.↗
NASA NTRS2022

Exploring the Relationship Between Temperature Forecast Errors and Earth System Variables

Accurate subseasonal weather forecasts, from two weeks up to a season, can help reduce costs and impacts related to weather and corresponding extremes. The quality of weather forecasts has improved considerably in recent decades as models represent more details of physical processes, and they benefit from assimilating comprehensive Earth observation data as well as increasing computing power. However, with ever–growing model complexity, it becomes increasingly difficult to pinpoint weaknesses in the forecast models’ process representations which is key to improving forecast accuracy. In this study, we use a comprehensive set of observation–based ecological, hydrological and meteorological variables to study their potential for explaining temperature forecast errors at the weekly time scale. For this purpose, we compute Spearman correlations between each considered variable and the forecast error obtained from the ECMWF subseasonal–to–seasonal (S2S) reforecasts at lead times of 1–6 weeks. This is done across the globe for the time period 2001–2017. The results show that temperature forecast errors globally are most strongly related with climate–related variables such as surface solar radiation and precipitation, which highlights the model’s difficulties in accurately capturing the evolution of the climate–related variables during the forecasting period. At the same time, we find particular regions in which other variables are more strongly related to forecast errors. For instance, in central Europe, eastern North America and southeastern Asia, vegetation greenness and soil moisture are relevant, while in western South America and central North America, circulation–related variables such as surface pressure relate more strongly with forecast errors. Overall, the identified relationships between forecast errors and independent Earth observations reveal promising variables on which future forecasting system development could focus by specifically considering related process representations and data assimilation.

Temperature↗
DOE OSTI2023

A New Simultaneous Membrane Thickness and Catalyst Loading Measurement for Fuel Cell Proton-Exchange Assemblies by $\mathrm{IR}$ Transmission

Here, we present a study of mid-infrared (mid-IR) transmission through typical proton-exchange fuel cell and water electrolyzer catalyst-coated membrane materials, and the determination of membrane layer thickness, and catalyst layer loading, from the power of the transmitted beam. Measured membrane thicknesses lay in the range of 25-125 um, and catalyst areal loadings range from 0.05 to 0.35 mg/cm 2 . We show that the transmission spectrum correlated to membrane thickness and catalyst loading values separately, and also used a mathematical model to calculate both quantities simultaneously, from a single measurement of transmission. Measurements were carried out using a Fourier-transform infrared (FTIR) spectrometer, in specular transmission mode, in the wavelength range of 3-13 um (3333-770 cm -1 ). We discuss the potential application of this method to the development of roll-to-roll manufacturing full-area-scanning quality inspection of catalyst-coated membrane (CCM) materials.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging

Structure-sensitive methods based on femtosecond light or electron pulses are now making it possible to measure how molecular structures change during light-induced processes. Despite significant progress, high-fidelity imaging of nuclear positions remains a challenge even for relatively small molecular systems and, notably, regarding the positions of hydrogen atoms. As demonstrated in recent work, X-ray-induced Coulomb explosion imaging (CEI) may overcome this obstacle, as its sensitivity does not depend on the mass of the imaged atoms. The photoinduced ring opening of the heterocyclic molecule 2(5 H )-thiophenone has attracted recent interest. Here, in this work, we show that CEI offers a powerful route to imaging the peripheral H atoms in this molecule and thus, more generally, to tracking detailed nuclear motions (e.g., isomerizations) in organic molecules on ultrafast time scales. Specifically, we record momentum-space Coulomb explosion images that report on the three-dimensional positioning of all nuclei within the molecule, for instance, distinguishing H atoms in C–H bonds that lie within or are directed out of the plane defined by the heavy atoms. The prospect of imaging peripheral H atoms to probe photochemical dynamics is explored by coupling ab initio molecular dynamics with classical Coulomb explosion simulations, thereby differentiating potential photoproduct isomers, including those whose structures primarily differ in the position of the hydrogens.

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

Grand Challenges: wind energy research needs for a global energy transition

Wind energy is anticipated to play a central role in enabling a rapid transition from fossil fuels to a system based largely on renewable power. For wind power to fulfill its expected role as the backbone – providing nearly half of the electrical energy – of a renewable-based, carbon-neutral energy system, critical challenges around design, manufacture, and deployment of land and offshore technologies must be addressed. During the past 3 years, the wind research community has invested significant effort toward understanding the nature and implications of these challenges and identifying associated gaps. The outcomes of these efforts are summarized in a series of 10 articles, some under review by Wind Energy Science (WES) and others planned for submission during the coming months. This letter explains the genesis, significance, and impacts of these efforts.

17 WIND ENERGY↗