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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Synthesis of Gold Hydride at High Pressure and High Temperature

Gold is an unreactive metal and its chemical interactions with hydrogen have only recently been explored. Here, in this study, we report the formation of gold hydride above 40 GPa and 2200 K in X-ray free electron laser heated diamond anvil cells using various hydrocarbons as hydrogen sources. Above 40 GPa, a hexagonal phase emerges close to the gold melting point, corresponding to a hydride with stoichiometry Au 2 H x , with x increasing from 0 to near 1 with pressure from 40 to 80 GPa. This is a high-temperature phase which reverts to face centered cubic gold on cooling to 295 K. Accompanying DFT-MD simulations are in excellent agreement with experiment and reveal the structure to consist of an hexagonal close packed gold lattice with atomic hydrogen disordered in the interstices. The hydrogen is superionic and exhibits high diffusivity through the crystalline gold lattice. Our results present the first solid-state binary compound of gold and hydrogen.

Ab initio calculations↗
DOE OSTI2025

Superheating gold beyond the predicted entropy catastrophe threshold

In their landmark study, Fecht and Johnson unveiled a phenomenon that they termed the ‘entropy catastrophe’, a critical point where the entropy of superheated crystals equates to that of their liquid counterparts. This point marks the uppermost stability boundary for solids at temperatures typically around three times their melting point. Despite the theoretical prediction of this ultimate stability threshold, its practical exploration has been prevented by numerous intermediate destabilizing events, colloquially known as a hierarchy of catastrophes, which occur at far lower temperatures. Here we experimentally test this limit under ultrafast heating conditions, directly tracking the lattice temperature by using high-resolution inelastic X-ray scattering. Our gold samples are heated to temperatures over 14 times their melting point while retaining their crystalline structure, far surpassing the predicted threshold and suggesting a substantially higher or potentially no limit for superheating. We point to the inability of our samples to expand on these very short timescales as an important difference from previous estimates. These observations provide insights into the dynamics of melting under extreme conditions.

Laser-produced plasmas↗
DOE OSTI2026

Generative modeling enables molecular structure retrieval from Coulomb explosion imaging

Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately controlling femtochemistry. A key approach to tackle this challenging task is Coulomb explosion imaging, which benefited decisively from recently emerging high-repetition-rate X-ray free-electron laser sources. With this technique, information on the molecular structure is inferred from the momentum distributions of the ions produced by the rapid Coulomb explosion of molecules. Retrieving molecular structures from these distributions poses a highly non-linear inverse problem that remains unsolved for molecules consisting of more than a few atoms. Here, we address this challenge using a diffusion-based Transformer neural network. We show that the network reconstructs unknown molecular geometries from ion-momentum distributions with a mean absolute error below one Bohr radius, which is half the length of a typical chemical bond.

Artificial Intelligence (cs.AI)↗
DOE OSTI2025

Direct Observation of the ππ* to nπ* Transition in 2-Thiouracil via Time-Resolved NEXAFS Spectroscopy

The photophysics of nucleobases has been the subject of both theoretical and experimental studies over the past decades due to the challenges posed by resolving the steps of their radiationless relaxation dynamics, which cannot be described in the framework of the Born–Oppenheimer approximation (BOA). In this context, the ultrafast dynamics of 2-thiouracil has been investigated with a time-resolved NEXAFS study at the Free Electron Laser FLASH. Near Edge X-ray Absorption Fine Structure spectroscopy (NEXAFS) can be used to observe electronic transitions in ultrafast molecular relaxation. We performed time-resolved UV-pump/X-ray probe absorption measurements at the sulfur 2s (L1) and 2p (L2/3) edges. We are able to identify absorption features corresponding to the S2 (ππ*) and S1 (nπ*) electronic states. We observe a delay of 102 ± 11 fs in the population of the nπ* state with respect to the initial optical excitation and interpret the delay as the time scale for the S2 → S1 internal conversion. We furthermore identify oscillations in the absorption signal that match a similar observation in our previous X-ray photoelectron spectroscopy study on the same molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Nonlinear reversal of photoexcitation on the attosecond time scale improves ultrafast X-ray diffraction images

The complex refractive index of a material governs its light-matter interactions, with intense light fields enabling tailored nonlinear optical responses. In the X-ray regime, rapid photoionization limits the potential of nonlinear techniques by inducing irreversible electronic damage. Here we demonstrate that intense, sub-femtosecond X-ray pulses, shorter than typical Auger decay times, can partially reverse photoexcitation via stimulated emission near atomic resonances. By analyzing thousands of coherent diffraction patterns and ion spectra from neon nanoparticles exposed to sub-fs and 15-fs pulses, we observe enhanced X-ray diffraction alongside reduced energy absorption for sub-fs pulses. Theoretical modeling attributes this to dynamics akin to Rabi flopping that prolong the lifetime of resonant states and suppress electronic bleaching. These findings suggest that ultrashort, intense X-ray pulses enable active control of X-ray refractive index and damage pathways, opening avenues for improved high-resolution imaging and nonlinear spectroscopy in complex nanoscale systems.

Ulmer, Anatoli [Universität Hamburg (Germany)] (OR↗
DOE OSTI2026

Roadmap for warm dense matter physics

This roadmap presents the state-of-the-art, current challenges and near future developments anticipated in the thriving field of warm dense matter (WDM) physics. Originating from strongly coupled plasma physics, high pressure physics and high energy density science, the WDM physics community has recently taken a giant leap forward. This is due to spectacular developments in laser technology, diagnostic capabilities, and computer simulation techniques. Only in the last decade has it become possible to perform accurate enough simulations & experiments to truly verify theoretical results as well as to reliably design experiments based on predictions. Consequently, this roadmap discusses recent developments of and contemporary challenges for theoretical methods and experimental techniques needed to describe, create and diagnose WDM. A large part of this roadmap is dedicated to specific WDM systems and applications in astrophysics, inertial confinement fusion and novel material synthesis.

dense astrophysical objects↗
DOE OSTI2024

Insights into the laser-assisted photoelectric effect from solid-state surfaces

Photoemission from a solid surface provides a wealth of information about its electronic structure and dynamic evolution. Ultrafast pump-probe experiments offer real-time access to photon-surface interactions and the resulting electron dynamics. Here, we present a femtosecond time-resolved photoelectron spectroscopy study of laser-assisted photoemission (LAPE) from two different metal surfaces, tungsten and platinum. Utilizing synchronized IR laser and x-ray pulses, photoelectron sideband generation up to the sixth order is observed. A significant material-dependent variation of the LAPE response has not been predicted by previous theoretical models, to the best of our knowledge. The observed phenomena are semiquantitatively reproduced by considering distinct dynamic dielectric responses of the two materials. In conclusion, these findings provide a deeper understanding of the LAPE process and insights into the dynamic interplay between optical laser fields and metal surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Redirection and reshaping of intense extreme-ultraviolet radiation

The goal to control short-wavelength radiation for the investigation and manipulation of ultrafast dynamics in quantum systems coevolves with the growing availability of extreme-ultraviolet (XUV) and x-ray sources from high-harmonic generation and free-electron lasers. Here, we present an XUV spatio-spectral phase modulator based on an intense XUV laser beam propagating through an optically thick resonant target, introducing dispersion profile variations around the resonance both perpendicular to and along the laser propagation direction. The resulting dipole radiation gets spectrally reshaped and becomes more divergent as compared to the original beam in the far field. As an experimental demonstration, the intense-XUV–induced double-peak off-axis structure in the far-field spectrum obtained at the Free-Electron Laser in Hamburg (FLASH) shows indications of the underlying XUV-driven Rabi dynamics and resonant pulse propagation effects. The presented work highlights a ubiquitous phenomenon occurring when an intense laser beam passes through a resonant medium.

He, Yu [Max-Planck-Institut für Kernphysik, Heidel↗
DOE OSTI2020

TBD

Please check the README.txt file from the supplementary files for more information about the dataset.

European XFEL↗
DOE OSTI2022

Structural basis for receptor selectivity and inverse agonism in S1P5 receptors

This dataset contains a subset of raw diffraction images for the serial femtosecond crystallography data of S1P5-ONO-5430608 complex. The diffraction data contain a strong systematic background as described in Lyapina et al. No additional background subtraction was applied to the data. In order to avoid its effects, the background subtraction implemented in CrystFEL, was applied (--rings-grad subtraction). The final stream, supplemented with this dataset, was obtained with: indexamajig 0.8.0 Respectively, the hkl file was obtained with: partialator 0.8.0

Human sphingosine-1-phosphate receptor 5 (S1P5) in↗
DOE OSTI2023

Crystal Diffraction Prediction and Partiality estimation using Gaussian basis functions

A small dataset with good data quality, useful as a benchmark. There exists a two-fold indexing ambiguity, so when processing with CrystFEL you will need to do: ambigator -o disambiguated.stream -y m-3 -w m-3m -j 72 ambiguous.stream Please check the README file for more information about the dataset. ----- Begin unit cell ----- CrystFEL unit cell file version 1.0 lattice_type = cubic centering = I a = 103.40 A b = 103.40 A c = 103.40 A al = 90.00 deg be = 90.00 deg ga = 90.00 deg ; Please note: this is the target unit cell. ; The actual unit cells produced by indexing depend on many other factors. ----- End unit cell -----

Cydia pomonella granulovirus hull protein↗
DOE OSTI2024

Observation of a single protein by ultrafast X-ray diffraction

* runs/ - The raw data from the pnCCD * histograms.h5 - Histogram of the values recorded by each pixel throughout the data acquisition. Used for pedestal and gain correction. * mask.h5 - Detector bad pixels mask. * 1SS8.pdb - PDB model of the assembled GroEL 14-mer, from the 1SS8 PDB entry. * 1SS8_H2O.pdb - Hydrated version of the assembled GroEL 14-mer, derived from the 1SS8 PDB entry. The various hydrated models are created by removing water from this initial model. * rotations.h5 - Quaternions of the rotations used for template matching

European XFEL↗