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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Examining a hadronic γ-ray scenario for the radiative shell and molecular clouds of the old GeV supernova remnant G298.6−0.0

Abstract Based on the 13.7 yr Fermi-LAT data, Yeung, Bamba, and Sano (2023, PASJ, 75, 384) claimed detection of two γ-ray sources (namely Src-NE and Src-NW) associated with the supernova remnant (SNR) G298.6−0.0, and interpreted it as an old GeV SNR interacting with molecular clouds (MCs). In this follow-up study, we refine the flux measurements below 2 GeV with Fermi-LAT event types of better angular reconstruction. Then, we report our γ-ray spectral fittings and cosmic-ray phenomenology in a hadronic scenario, considering both the shell and MC regions of SNR G298.6−0.0. We confirm that the γ-ray spectra of both Src-NE and Src-NW exhibit spectral breaks, at $1.50_{-0.50}^{+0.60}$ and $0.68_{-0.11}^{+0.32}\:$GeV, respectively. Src-NW has a harder broad-band photon index than Src-NE, suggesting an appreciable difference between the physical separations of their respective emission sites from SNR G298.6−0.0. The cosmic-ray spectrum responsible for Src-NE starts with a minimum energy $E_\mathrm{CR,min}=1.38_{-0.16}^{+0.47}\:$GeV, and has a proton index $\Gamma _\mathrm{CR}=2.57_{-0.21}^{+0.18}$ below the exponential cutoff energy $E_\mathrm{CR,max}=240_{-150}^{+240}\:$GeV. Accordingly, we argue that Src-NE is dominated by the SNR shell, while only a minor portion of lower-energy emission is contributed by the MCs interacting with the SNR. The cosmic-ray population for Src-NW starts at a higher energy such that the ECR, min ratio of Src-NW to Src-NE is ≳2. The high ECR, min, as well as the high cosmic-ray energy density required (∼26 eV cm−3), supports the interpretation that Src-NW is predominantly the γ-ray emission from the farther MCs being bombarded by protons that had earlier escaped from SNR G298.6−0.0. By comparing the high-energy features of G298.6−0.0 with those of analogical SNRs, especially SNR W 28 and SNR W 44, we further constrain the age of SNR G298.6−0.0 to be 10–30 kyr, under the assumption of a purely hadronic scenario.

Astronomy & Astrophysics↗
DOE OSTI2024

Structure, Bonding, and Vibrational Dynamics of a Triamine High Energy Density Material under Pressure

High energy density materials have complex intermolecular interactions which influence their stability and performance. We used a combination of synchrotron X-ray diffraction, synchrotron infrared spectroscopy, and Raman vibrational spectroscopy, supplemented by density functional theory calculations, to probe pressure-induced changes in structure and intermolecular interactions of 1H,4'H-[3,3'-bis(1,2,4-triazole)]-4',5,5'-triamine as a model high energy density material up to 40 GPa. We find that compression of the triamine is accompanied by increased intermolecular interactions that give rise to an interesting evolution of the structure and bonding with pressure. Analysis of the equation of state determined from the X-ray diffraction indicates a change in compression mechanism near 19 GPa consistent with changes in vibrational spectra that provide evidence for a structural rearrangement associated with changes in hydrogen bonding near that pressure. As a result, the overall compressional behavior calculated theoretically agrees with that observed experimentally though differences are found that indicate the need for improved treatment of the intermolecular interactions including hydrogen bonding under pressure.

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

Mixed Precursor and Future Climate in the Southeast U.S. Field Campaign Report

The generation of atmospheric aerosols is a fundamental process in aerosol-climate interactions, where particles act as nuclei for cloud formation and ultimately influence Earth’s radiative balance. Understanding aerosol precursors, chemical compositions, and formation mechanisms, particularly for secondary organic aerosols (SOAs), is essential for assessing their overall impact on climate. Aerosol-climate interactions are especially important in the Southeastern United States (SE-US), where the atmosphere is strongly influenced by both biogenic and anthropogenic emissions, as well as intense land-atmosphere convective coupling. Current mechanistic representations of SOA formation under ambient conditions are largely extrapolated from laboratory-scale oxidation experiments involving individual volatile organic compounds (VOCs), which are often assumed to behave independently when present in mixtures. However, recent empirical evidence demonstrates that coexisting VOC precursors can undergo previously unexplored molecular-scale interactions that significantly alter SOA physicochemical properties, including mass loading, yield, and water uptake.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

RhizoGrid Indexed Sorghum Rhizosphere Multi-Omics

PerCon SFA project data dentification of spatially resolved biomarkers of drought in Sorghum bicolor rhizosphere molecular-microbe interactions using a novel root cartography "RhizoGrid" system for sampling plants under drought and control conditions across 10 equally sized root zone environments (4 quadrants each). Each quadrant was sampled and processed for 16S amplicon, metabolomics, and X-ray computed tomography (XCT). Data download includes experimental metadata and results files for 16S rRNA sequence analysis of microbial community assembly (processed data files), liquid chromatography mass spectrometry (LC-MS) metabolomics analysis of microbial community root exudates (processed data files), X-ray computed tomography (XCT) spatial gradient analysis (raw and processed data files) of microbial community composition, and related computational modeling outputs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Modulating Hole Transfer from CdSe Quantum Dots by Manipulating the Surface Ligand Density

The structure and density of surface capping ligands in cadmium chalcogenide quantum dots (QDs) are important considerations for controlling the efficiency of charge separation via the transfer of electrons or holes to molecular acceptors. Here we show how the manipulation of the surface ligand density of oleic acid-capped cadmium selenide (CdSe) QDs impacts the efficiency of hole transfer (HT) to polyoxovanadate alkoxides. Meerwein’s salt is used as a ligand-stripping agent, providing opportunities to quantitatively manipulate the ligand density at the surface of the nanocrystal, as evidenced by 1 H NMR spectroscopy. Time-resolved photoluminescence and transient absorption spectroscopies reveal that the extent of HT is quantitatively related to increased surface accessibility. Collectively, these results show that the reduction of surface ligand density can be used to tune the extent of interactions of molecular acceptors with QDs, providing a route to control charge-transfer processes relevant to improving the efficiency of QDs as photosensitizers.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Optomechanical self-organization in a mesoscopic atom array

Increasing the number of particles in a system often leads to qualitative changes in its properties, such as breaking of symmetries and the appearance of phase transitions. This renders a macroscopic system fundamentally different from its individual microscopic constituents. Lying between these extremes, mesoscopic systems exhibit microscopic fluctuations that influence behaviour on longer length scales, leading to critical phenomena and dynamics. Therefore, tracing the properties of well-controlled mesoscopic systems can help bridge the gap between an exact description of few-body microscopic systems and the emergent description of many-body systems. Here we explore the mesoscopic signatures of an optomechanical self-organization phase transition using arrays of cold atoms inside an optical cavity. By precisely engineering atom–cavity interactions, we reveal how critical behaviour depends on the atom number, identify characteristic dynamical behaviours in the self-organized regime and observe a finite optomechanical susceptibility at the critical point. These findings advance our understanding of particle-number- and time-resolved properties of phase transitions in mesoscopic systems.

Atomic and molecular interactions with photons↗
DOE OSTI2025

Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis

Direct air capture (DAC) materials enable the removal of CO 2 from the atmosphere, but improving their efficiency requires a detailed understanding of the intermolecular interactions that govern CO 2 sorption and release. Here, we present an experimental electron density study of methylglyoxal-bis(iminoguanidine) (MGBIG), a promising DAC material, using high-resolution X-ray and neutron diffraction data combined with quantum crystallographic analysis. This approach bridges theoretical and experimental data by quantifying electron density distributions and revealing how hydrogen bonds stabilize CO 2 -derived carbonate phases and may influence the desorption behavior. We identify distinct hydrogen-bonding environments in two crystalline carbonate phases: P1, a transient kinetic product, and P3, a thermodynamically stable phase. Multipolar refinement and electrostatic potential and multipole moment calculations precisely map electron density distributions, revealing key hydrogen bonds involved in CO 2 capture. Topological analysis of electron density highlights a cooperative hydrogen-bonding network in the thermodynamically favored P3 phase, where enhanced electron density delocalization and water-mediated interactions contribute to a more stable lattice. Energetic analyses confirm that stronger hydrogen bonding networks enhance the stability of P3 with a binding energy of −607.0 kJ/mol and greater lattice stability (−847.3 kJ/mol) compared to P1 (−302.5 and −571.0 kJ/mol, respectively). Electrostatic potential maps further illustrate polarization patterns that may influence the stability of the binding of CO 2 and release conditions. These findings establish a direct experimental framework for linking electron density distributions to intermolecular interactions in DAC materials, providing a rational design strategy for optimizing sorbents with improved CO 2 capture efficiency and reduced energy demands.

Electron density↗
DOE OSTI2024

A dual-species Rydberg array

Large-scale Rydberg atom arrays are used for highly coherent analogue quantum simulations and for digital quantum computations. However, advanced quantum protocols, such as quantum error correction, require midcircuit qubit operations, including the replenishment, reset and read-out of a subset of qubits. A compelling strategy for unlocking these capabilities is a dual-species architecture in which a second atomic species is controlled independently and entangled with the first through Rydberg interactions. Here, we realize a dual-species Rydberg array consisting of rubidium and caesium atoms and explore regimes of interactions and dynamics not accessible in single-species architectures. We achieve enhanced interspecies interactions by electrically tuning the Rydberg states close to a Förster resonance. In this regime, we demonstrate an interspecies Rydberg blockade and implement a quantum state transfer from one species to another. We then generate a Bell state between Rb and Cs hyperfine qubits through an interspecies controlled-phase gate. Finally, we combine interspecies entanglement with a native midcircuit read-out to achieve quantum non-demolition measurements.

atomic and molecular interactions with photons↗
DOE OSTI2026

Dataset_for_Conserved_macromolecular_architecture_of_Poplar_secondary_cell_walls_revealed_by_ssNMR_and_atomistic_modeling

This dataset contains solid-state 13C NMR data and atomistic molecular dynamics simulation files supporting the study of nanoscale secondary cell wall architecture across 13 genetically diverse Populus trichocarpa genotypes grown under uniform greenhouse conditions in 13C-enriched CO2 atmospheres (~89% 13C enrichment).The dataset contains two collections of solid-state 13C NMR data. (1) 200 MHz data (Bruker Avance III HD, 4 mm HX probe, 10 kHz MAS): raw Bruker TopSpin experiment folders and DMFIT-exported ascii spectra for selective and non-selective 1D 13C-13C spin diffusion experiments (3000 ms mixing) used to quantify inter-polymer spatial proximities, and short-mixing (1 ms) reference spectra used for polymeric abundance quantification by spectral deconvolution. (2) 600 MHz data (Bruker Avance III, 1.6 mm PhoenixNMR HXY probe, 30 kHz MAS): raw Bruker TopSpin experiment folders containing 2D CORD, 2D CP-INADEQUATE, and 13C/1H relaxation (T1, T1rho) experiments for all 13 genotypes, with processed Excel workbooks per experiment type. Molecular dynamics simulation code, coordinate files, and analysis scripts (NAMD/CHARMM/Python) for six atomistic cell wall models are included. Summarized ssNMR data are compiled into a single excel file and subjected to statistical analysis. Multivariate analysis code (PCA, Pearson correlation) and summary data are provided as excel worksheets and Jupyter notebooks (Python 3).

09 BIOMASS FUELS↗
DOE OSTI2025

Synergic regulation of mechanically interlocked molecules via lanthanide-contraction-based metal modulation and constituent ratios

A set of mechanically interlocked molecules (MIMs) can be synthesized efficiently using a one-pot procedure by selecting different trivalent lanthanide metal cations (M 3+ , M = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, or Lu) and adjusting the proportion of the reaction components. In this system, a flexible tetracationic macrocycle, often referred to as the “Texas-sized molecular box”, interacts with terephthalate dianions and trivalent lanthanide metal cations to form various structures. The transition from metal-organic rotaxane frameworks (MORFs) to metal-containing rotaxane supramolecular organic frameworks (RSOFs) is largely dictated by the lanthanide contraction effect, which leads to a decrease in the coordination number of the lanthanide ions. In addition, the nature of the MIMs within the MORFs can be fine-tuned by varying the ratio of the cation to the other components, allowing for additional control over the interlocked system. Furthermore, these findings demonstrate that the choice of metal cation and adjustments in the building block ratios component represent promising strategies for controlling the structures of MIM-based frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the specific intermolecular interactions within the lattice upon exposure to radiation affect the structural stability of the organic crystalline material is unknown. This study evaluates atomistic-level effects of γ radiation on both single- and multicomponent organic crystalline materials and how specific noncovalent interactions and packing within the crystalline lattice enhance structural stability. Dose studies were performed on all crystalline systems and evaluated via experimental and computational methods. Changes in crystallinity were evaluated by p-XRD and free radical formation was analyzed via EPR spectroscopy. Type of intermolecular interactions and packing within the crystal lattice was delineated and related to the specific free radical species formed and the structural integrity of each material. Periodic DFT and HOMO-LUMO surface mapping calculations provided atomistic-level identifications of the most probable sites for the radicals formed upon exposure to γ radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Thermodynamic and Kinetic Modulation of Methylammonium Lead Bromide Crystallization Revealed by In Situ Monitoring

Hybrid organic–inorganic perovskite (HOIP) crystals are promising optoelectronic materials, but little is known about either the thermodynamic and kinetic controls on crystal growth or the underlying growth mechanism(s). Herein, we use fluid cell atomic force microscopy (AFM) and solution nuclear magnetic resonance (NMR) spectroscopy to investigate growth of the model HOIP crystal CH 3 NH 3 PbBr 3 (MAPbBr 3 ) and to determine how formic acid (HCOOH) modulates the thermodynamics and kinetics of growth. The results show that growth of MAPbBr 3 in dimethylformamide (DMF) proceeds through the classical pathway by the spreading of atomic crystal steps generated at screw dislocations on the {100} surface. Temperature dependent step velocity measurements demonstrate that with increasing concentration, HCOOH decreases both the solubility of MAPbBr 3 and the kinetic coefficient (b) of step movement. 1 H-NMR measurements indicate that HCOOH increases the lifetime of the methylammonium (MA + ) ions and promotes the association of MAPbBr 3 , thus tuning the solubility of the perovskite. HCOOH also alters the molecular tumbling motion and bulk diffusion of the MA + ions, possibly via H-bonding. Further, our findings establish a direct correlation between the mesoscale crystal growth kinetics and the molecular-scale interactions between organic additives and constituent ions, providing unprecedented insights for developing predictive syntheses of HOIP crystals with defined size, crystal habit and shape, and defect distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Gauss-Radau-Laguerre Discrete Variable Representation for Use in Continuum Electron Dynamics

In this work, we detail an implementation, suitable for calculations on highly correlated ionizing systems, of a modified finite element discrete variable representation (FE-DVR) appended with a Gauss-Radau-Laguerre element. The appended element includes exterior complex scaling (ECS) to impose outgoing wave boundary conditions on treatments of processes involving continuum electrons. In this “infinite range” ECS (irECS), the complications that introduce reflections from the end of the grid when the last ECS finite element has finite range are avoided by the use of the Laguerre-weighted exponentially decaying tails, while outgoing wave boundary conditions are still imposed via the ECS transformation. For highly correlated systems in the absence of strong external fields we find that accurate two-electron integrals are essential in this modified FE-DVR. To accurately compute the two-electron integrals over the entire ECS contour, we present a detailed examination of the implications from the boundary terms that arise in a solution of Poisson’s equation with the Radau-Laguerre basis. A boundary term correction is necessary, and when included, the Radau-Laguerre DVR can accurately describe highly correlated states such as the doubly excited states of helium over the entire ECS contour.

elements↗
DOE OSTI2024

Bridging molecular-scale interfacial science with continuum-scale models

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Imaging a light-induced molecular elimination reaction with an X-ray free-electron laser

Tracking the motion of individual atoms during chemical reactions represents a severe experimental challenge, especially if several competing reaction pathways exist or if the reaction is governed by the correlated motion of more than two molecular constituents. Here we demonstrate how ultrashort X-ray pulses combined with coincident ion imaging can be used to trace molecular iodine elimination from laser-irradiated diiodomethane (CH 2 I 2 ), a reaction channel of fundamental importance but small relative yield that involves the breaking of two molecular bonds and the formation of a new one. We map bending vibrations of the bound molecule, disentangle different dissociation pathways, image the correlated motion of the iodine atoms and the methylene group leading to molecular iodine ejection, and trace the vibrational motion of the formed product. Our results provide a quantitative mechanistic picture behind previously suggested reaction mechanisms and prove that a variety of geometries are involved in the molecular bond formation.

Atomic and molecular interactions with photons↗
DOE OSTI2025

Controlling rotational air lasing lineshape by carrier-envelope offset phase

The carrier-envelope offset phase (CEP) of a few-cycle optical pulse is commonly used to control electron dynamics on the attosecond timescale, whereas lasing spectra from transitions between rotational states are generally emitted over much longer durations, typically nanoseconds. Here, we demonstrate CEP control of the rotational lasing spectra corresponding to the transition from B 2 Σ$^+_u$ to X 2 Σ$^+_g$ (1) in N$^+_2$ cations, transforming its lineshape from a symmetric Lorentzian profile to an asymmetric Fano type–and vice versa. This lineshape modulation arises from the interference between the B-X coherence initiated by the main pulse and the supercontinuum (self seed) by self-phase modulation, resembling an “f-to-3f" interferometry. Additionally, for lasing lines with lower rotational quantum numbers, we observe a stronger coupling between adjacent lasing peaks, which originates from the amplification of both even- and odd-order rotational coherent emission lines. Our study presents a general framework for controlling lasing lineshapes and provides new insights into sub-optical-cycle dynamics in air lasing.

atomic and molecular interactions with photons↗
DOE OSTI2026

Revealing ultrafast proton-transfer-mediated autoionization as a source of low-energy electrons in hydrogen-bonded systems

Ionizing radiation can trigger ultrafast proton transfer, a central mechanism in many chemical and biological functions, that in turn can enable or suppress electron relaxation processes and consequently cause abrupt changes in the reaction pathway. This study combines theory and experiment to probe ultrafast relaxation and dissociation in water dimers following inner- and outer-valence photoionization. By tracking electron and nuclear motion simultaneously, we reveal competing fragmentation pathways that produce low-energy electrons, which are key agents in radiation-induced chemistry, including DNA damage. While low-energy electrons are known to arise via intermolecular Coulombic decay, here we identify a faster relaxation mechanism gated by proton transfer following inner-valence ionization, which we call proton-transfer-mediated autoionization. Occurring within 10 femtoseconds, this process alters fragmentation outcomes, yielding either D 3 O + + OD + or D 2 O + + D 2 O + , depending on the interplay of proton migration and hydrogen back-transfer. Our findings underscore the intricate coupling between electronic and nuclear dynamics in hydrogen-bonded systems and establish proton-transfer-mediated autoionization as a significant pathway for low-energy electron generation.

Atomic and molecular interactions with photons↗