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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

High-resolution spectroscopy of barium monofluoride: Odd isotopologues, hyperfine structure, and isotope shifts

Barium monofluoride (BaF) is a promising molecular species for precision tests of fundamental symmetries and interactions. We present a combined theoretical and experimental study of BaF spectra and isotope shifts, focusing in particular on the poorly understood odd isotopologues 137 BaF and 135 BaF. By comparing state-of-the-art ab initio calculations with high-resolution fluorescence and absorption spectroscopy data, we provide a benchmark for electronic structure theory and disentangle the hyperfine and rovibrational spectra of the five most abundant isotopologues, from 138 BaF to 134 BaF. The comprehensive knowledge gained enables a King plot analysis of the isotope shifts that reveals the odd-even staggering of the barium nuclear charge radii. It also paths the way for improved laser cooling of rare BaF isotopologues and crucially supports future measurements of nuclear anapole and Schiff moments.

Kogel, Felix [Univ. of Stuttgart (Germany)] (ORCID↗
DOE OSTI2025

Understanding the selectivity of nonsteroidal anti-inflammatory drugs for cyclooxygenases using quantum crystallography and electrostatic interaction energy

Quantum crystallography methods have been employed to investigate complex formation between nonsteroidal anti-inflammatory drugs (NSAIDs) and cyclooxygenase (COX) enzymes, with particular focus on the COX-1 and COX-2 isoforms. This study analyzed the electrostatic interaction energies of selected NSAIDs (flurbiprofen, ibuprofen, meloxicam and celecoxib) with the active sites of COX-1 and COX-2, revealing significant differences in binding profiles. Flurbiprofen exhibited the strongest interactions with both COX-1 and COX-2, indicating its potent binding affinity. Celecoxib and meloxicam showed a preference for COX-2, consistent with their known selectivity for this isoform, while ibuprofen showed comparable interaction energies with both isoforms, reflecting its nonselective inhibition pattern. Key amino-acid residues, including Arg120, Arg/His513 and Tyr355, were identified as critical determinants of NSAID selectivity and binding affinity. The findings highlight the complex interplay between interaction energy and selectivity, suggesting that while electrostatic interactions play a fundamental role, additional factors such as enzyme dynamics and the hydrophobic effect also contribute to the therapeutic efficacy and safety profiles of NSAIDs. These insights provide valuable guidance for the rational design of NSAIDs with enhanced therapeutic benefits and minimized adverse effects.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Search for dark matter from the center of the Earth with 10 years of IceCube data

The nature of dark matter remains unresolved in fundamental physics. Weakly Interacting Massive Particles (WIMPs), which could explain the nature of dark matter, can be captured by celestial bodies like the Sun or Earth, leading to enhanced self-annihilation into Standard Model particles including neutrinos detectable by neutrino telescopes such as the IceCube Neutrino Observatory. This article presents a search for muon neutrinos from the center of the Earth performed with 10 years of IceCube data using a track-like event selection. We considered a number of WIMP annihilation channels (χχ→τ+τ-$$\chi \chi \rightarrow \tau ^+\tau ^-$$/W+W-$$W^+W^-$$/bb¯$$b\bar{b}$$) and masses ranging from 10 GeV to 10 TeV. No significant excess over background due to a dark matter signal was found while the most significant result corresponds to the annihilation channel χχ→bb¯$$\chi \chi \rightarrow b\bar{b}$$ for the mass mχ=250$$m_{\chi }=250$$ GeV with a post-trial significance of 1.06σ$$1.06\sigma $$. Our results are competitive with previous such searches and direct detection experiments. Our upper limits on the spin-independent WIMP scattering are world-leading among neutrino telescopes for WIMP masses mχ>100$$m_{\chi }>100$$ GeV.

Abbasi, R↗
DOE OSTI2026

Plasma processing of SRF cavities at Jefferson Lab: Experiment results and simulation insight

Plasma processing of superconducting radio frequency (SRF) cavities has been an active research effort at Jefferson Lab (JLab) since 2019, aimed at enhancing cavity performance by removing hydrocarbon contaminants and reducing field emission. In this experiment, processing using argon-oxygen and helium-oxygen gas mixtures to find minimum ignition power at different cavity pressure was investigated. Ongoing simulations are contributing to a better understanding of the plasma surface interactions and the fundamental physics behind the process. These simulations, combined with experimental studies, guide the optimization of key parameters such as gas type, RF power, and pressure to ignite plasma using selected higher-order mode (HOM) frequencies. This paper presents experimental data from argon-oxygen and helium-oxygen gas mixture C75 and C100 cavity plasma ignition studies, as well as simulation results for the C100-type cavity based on the COMSOL model previously applied to the C75 cavity.

Accelerator Physics↗
DOE OSTI2014

Nuclear Physics: The Ultracold Neutron Source

This report provides an overview of Ultracold neutrons (UCNs) which provide a unique tool for researchers seeking a better understanding of the fundamental particles and interactions that govern the universe. Los Alamos National Laboratory’s Ultracold Neutron Source provides those researchers with the world’s highest density source of ultracold neutrons. Ultracold

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Probing coherence in nanoscale energy transport with high spatial-temporal resolution. Final Technical Report for DOE Award Number DE-SC0019244

The overarching goal of this project is to understand how the phase coherence of phonons and the interaction of phonons with other microscopic degrees of freedom in nanomaterials, such as 2D materials, can affect the energy transport properties and eventually lead to control of energy transport by manipulating phonon interference and phonon scatterings. On the computational side, we are developing and applying first-principles methods to study emerging phonon properties in nanomaterials, including coherent phonons, resonant bonding and gate-tunable phonon-electron scatterings, which hold the promise of enabling significant tunability of energy transport processes with external fields for a wide range of applications. On the experimental side, we are developing ultrafast transient grating spectroscopy and scanning ultrafast electron microscopy (SUEM) to directly probe the coherent phonon transport and phonon-electron interaction processes in nanomaterials with high combined spatial-temporal resolutions. This program will not only provide new insights into the microscopic transport and interaction processes of fundamental energy carriers, but also open new venue towards energy-relevant applications such as thermal switches and coherent energy harvesters.

42 ENGINEERING↗
DOE OSTI2026

Schiff Moment of 129 Xe and 199 Hg [Slides]

Using Chicoma in 2025, we advanced DFT-based calculations needed to connect fundamental T violating interactions to measurable Schiff moments in heavy nuclei. We implemented DFT for polarized odd nuclear systems, a first step toward treating the time-reversal-breaking mean fields required for Schiff moment calculations. As a validation test, we computed polarizabilities using a perturbation with the dipole operator (see figure to the right) for the odd systems shown in Table 1; while no odd-system effect is expected for polarizabilities, this capability is essential for Schiff moments. Initial mean-field solutions for 129 Xe Schiff moment calculations were also generated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Characterization of structural response to hypersonic boundary-layer transition

The inherent relationship between boundary-layer stability, aerodynamic heating, and surface conditions makes the potential for interaction between the structural response and boundary-layer transition an important and challenging area of study in high-speed flows. This paper phenomenologically explores this interaction using a fundamental two-dimensional aerothermoelastic model under the assumption of an aluminum panel with simple supports. Specifically, an existing model is extended to examine the impact of transition onset location, transition length, and transitional overshoot in heat flux and fluctuating pressure on the structural response of surface panels. Transitional flow conditions are found to yield significantly increased thermal gradients, and they can result in higher maximum panel temperatures compared to turbulent flow. Results indicate that overshoot in heat flux and fluctuating pressure reduces the flutter onset time and increases the strain energy accumulated in the panel. Furthermore, overshoot occurring near the midchord can yield average temperatures and peak displacements exceeding those experienced by the panel subject to turbulent flow. Lastly, these results suggest that fully turbulent flow does not always conservatively predict the thermo-structural response of surface panels.

42 ENGINEERING↗
DOE OSTI2019

Fundamentals and Applications of Hybrid LWFA-PWFA

Fundamental similarities and differences between laser-driven plasma wakefield acceleration (LWFA) and particle-driven plasma wakefield acceleration (PWFA) are discussed. The complementary features enable the conception and development of novel hybrid plasma accelerators, which allow previously not accessible compact solutions for high quality electron bunch generation and arising applications. Very high energy gains can be realized by electron beam drivers even in single stages because PWFA is practically dephasing-free and not diffraction-limited. These electron driver beams for PWFA in turn can be produced in compact LWFA stages. In various hybrid approaches, these PWFA systems can be spiked with ionizing laser pulses to realize tunable and high-quality electron sources via optical density downramp injection (also known as plasma torch) or plasma photocathodes (also known as Trojan Horse) and via wakefield-induced injection (also known as WII). These hybrids can act as beam energy, brightness and quality transformers, and partially have built-in stabilizing features. They thus offer compact pathways towards beams with unprecedented emittance and brightness, which may have transformative impact for light sources and photon science applications. Furthermore, they allow the study of PWFA-specific challenges in compact setups in addition to large linac-based facilities, such as fundamental beam–plasma interaction physics, to develop novel diagnostics, and to develop contributions such as ultralow emittance test beams or other building blocks and schemes which support future plasma-based collider concepts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

TITUS: Visualization of Neutrino Events in Liquid Argon Time Projection Chambers

The amount and complexity of data recorded by high energy physics experiments are rapidly growing, and with these grow the difficulties in visualizing such data. To study the physics of neutrinos, a type of elementary particle, scientists use liquid argon time projection chamber (LArTPC) detectors, among other technologies. LArTPCs have a very high spatial resolution and resolve many of the elementary particles that come out of a neutrino interacting within the argon in the detector. Visualizing these neutrino interactions is of fundamental importance to understanding the properties of neutrinos, but also monitoring and checking on the detector conditions and operations. From these ideas, we have developed TITUS, an event display that shows images recorded by these neutrino detectors. TITUS is a piece of software that reads data coming from LArTPC detectors (as well as the corresponding simulation) and allows users to explore such data in multiple ways. TITUS is flexible to enable fast prototyping and customization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Detection of small drizzle droplets in a large cloud chamber using ultrahigh-resolution radar

Abstract. A large convection–cloud chamber has the potential to produce drizzle-sized droplets, thus offering a new opportunity to investigate aerosol–cloud–drizzle interactions at a fundamental level under controlled environmental conditions. One key measurement requirement is the development of methods to detect the low-concentration drizzle drops in such a large cloud chamber. In particular, remote sensing methods may overcome some limitations of in situ methods. Here, the potential of an ultrahigh-resolution radar to detect the radar return signal of a small drizzle droplet against the cloud droplet background signal is investigated. It is found that using a small sampling volume is critical to drizzle detection in a cloud chamber to allow a drizzle drop in the radar sampling volume to dominate over the background cloud droplet signal. For instance, a radar volume of 1 cubic centimeter (cm3) would enable the detection of drizzle embryos with diameter larger than 40 µm. However, the probability of drizzle sampling also decreases as the sample volume reduces, leading to a longer observation time. Thus, the selection of radar volume should consider both the signal power and the drizzle occurrence probability. Finally, observations from the Pi Convection–Cloud Chamber are used to demonstrate the single-drizzle-particle detection concept using small radar volume. The results presented in this study also suggest new applications of ultrahigh-resolution cloud radar for atmospheric sensing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Neutron interaction and their transport with bulk materials

In the current paper an attempt was made to study and provide fundamental information about neutron interactions that are important to nuclear material measurements. The application of this study is explained about macroscopic interactions with bulk compound materials through a program in DEV C++ language which is done by enabling interaction of neutrons in nature. The output of the entire process depends upon the random number (i.e., incident neutron number), thickness of the material and mean free path as input parameters. Further the current study emphasizes on the usage of materials in shielding.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Early Career. Harnessing nanotechnology for fusion plasma-material interface research in an in-situ particle-surface interaction facility

This project consisted of fundamental and applied research of advanced in-situ particle-beam interactions with surfaces/interfaces to discover novel materials able to tolerate intense conditions at the plasma-material interface (PMI) in future fusion burning plasma devices. The project established a novel facility that is capable of not only characterizing new fusion nanomaterials but, more importantly probing and manipulating materials at the nanoscale while performing subsequent single-effect in-situ testing of their performance under simulated environments in fusion PMI.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Experimental Study of the Fundamental Properties of Warm Dense Mixtures

The aim of the proposed research was to provide a multi-scale study of the properties of warm dense hydrocarbons, by studying the thermodynamic properties through the equation of state and the microscopic properties by x-ray scattering. Understanding the fundamental properties of warm dense mixtures is an intellectual challenge due to the complexity of the system. Unlike liquids or gases, where constituent particle interactions occur through collisions or bonding between valence electrons, in these strongly coupled systems the atoms will be partially ionized and compressed so tightly together that interactions between the inner core electrons can play a role in the systems chemistry. Advances in computational capabilities and development of new theoretical models have been used to predict the properties of mixtures but there is currently no experimental data of the fundamental interaction between the particles in mixtures to test these predictions against. The proposed research was to experimentally investigate the interaction of the different species in hydrocarbons by measuring the compressibility of substances with different carbon and hydrogen ratios and the complexity of the microscopic interactions through elastic and inelastic x-ray scattering. To study the bulk properties of warm dense hydrocarbons we established the Warm Dense Matter Research Laboratory (WDMRL) in the Institute for Shock Physics at Washington State University. The goal was for experiments in the WDMRL to determine shock loading conditions of interest in the hydrocarbon mixtures. We planned on using Hugoniot EOS measurements and a range of carbon and hydrogen concentrations to determine conditions when the EOS of the mixture varied significantly from that of the classical mixing model. Even though shock transit measurements through aluminum foils suggested pressures upto 400GPa, the experiments in the WDMRL were unsuccessful in getting usable shockwave compression data above 100GPa in polystyrene which was below the pressure of interest for hydrocarbon mixtures (>200GPa). To complete the project, we tested a technique using x-ray phase contrast imaging to map the location of tracer layers in a test sample of polycarbonate to record the material motion in dynamically compressed samples. A technique that will be useful for future warm dense matter experiments. These experiments used <200nm gold layers in polycarbonate samples to measure the material velocity and shock speed using x-ray phase contrast imaging. These results were compared to continuum surface measurements performed at ISP and show that the tracer layer technique can measure hydrodynamic properties accurately in dynamically compressed materials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Mechanistic Insights into Surface Chemical Interactions between Lithium Polysulfides and Transition Metal Oxides

The design and development of materials for electrochemical energy storage and conversion devices requires fundamental understanding of chemical interactions at electrode/electrolyte interfaces. For Li–S batteries that hold the promise for outperforming the current generation of Li ion batteries, the interactions of lithium polysulfide (LPS) intermediates with the electrode surface strongly influence the efficiency and cycle life of the sulfur cathode. While metal oxides have been demonstrated to be useful in trapping LPS, the actual binding modes of LPS on 3d transition metal oxides and their dependence on the metal element identity across the periodic table remain poorly understood. Here, we investigate the chemical interactions between LPS and oxides of Mn, Fe, Co, and Cu by combining X-ray photoelectron spectroscopy and density functional theory calculations. We believe that Li–O interactions dominate LPS binding to the oxides (Mn 3 O 4 , Fe 2 O 3 , and Co 3 O 4 ), with increasing strength from Mn to Fe to Co. For Co 3 O 4 , LPS binding also involves metal–sulfur interactions. Moreover, we find that the metal oxides exhibit different binding preferences for different LPS, with Co 3 O 4 binding shorter-chain LPS more strongly than Mn 3 O 4 . In contrast to the other oxides, CuO undergoes intense reduction and dissolution reactions upon interaction with LPS. The reported findings are thus particularly relevant to the design of LPS/oxide interfaces for high-performance Li–S batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Tunable interaction between excitons and hybridized magnons in a layered semiconductor

The interaction between distinct excitations in solids is of both fundamental interest and technological importance. One example of such interactions is coupling between an exciton, a Coulomb bound electron-hole pair, and a magnon, a collective spin excitation. The recent emergence of van der Waals magnetic semiconductors1 provides a powerful platform for exploring these exciton-magnon interactions and their fundamental properties, such as strong correlation2, as well as their photo-spintronic and quantum transduction3 applications. Here we demonstrate precise control of coherent exciton-magnon interactions in the layered magnetic semiconductor CrSBr. We show that by controlling the direction of applied magnetic fields relative to the crystal axes, and thus the rotational symmetry of the magnetic system4, we can tune not only the exciton coupling to the bright magnon, but also to an optically dark mode via magnon hybridization. The exciton-magnon coupling and associated magnon dispersion curves can be further modulated by applying a uniaxial strain. At the critical strain, a dispersionless dark magnon band emerges. Our results demonstrate unprecedented control of the opto-mechanical-magnonic coupling, and a step towards the predictable and controllable implementation of hybrid quantum magnonics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Final Report of “Collaborative research: Fundamental science of low temperature plasma-biological material interactions” (Award# DE-SC0005105)

Low temperature plasma (LTP) treatment of biological tissue is a promising path toward sterilization of bacteria due to its versatility and ability to operate under well-controlled and relatively mild conditions. The present collaborative research of an interdisciplinary team of investigators at University of Maryland, College Park (UMD), and University of California, Berkeley (UCB) focused on establishing our knowledge on low temperature plasma-induced chemical modifications in biomolecules that result in inactivation due to various plasma species, including ions, reactive radicals, and UV/VUV photons. The overall goals of the project were to identify the mechanisms by which low and atmospheric pressure plasma (APP) deactivates endotoxic biomolecules. Additionally, we wanted to understand how deactivation processes depend on the interaction of APP with the environment. Various low pressure plasma sources, a vacuum beam system and several atmospheric pressure plasma sources were used to accomplish these objectives. In our work we elucidated for the first time the role of ions, VUV photons and radicals in biological deactivation of model endotoxic biomolecules, both in a UHV beam system and an inductively coupled, low pressure plasma system, and established the associated atomistic modifications in biomolecules. While we showed that both ions and VUV photons can be very efficient in deactivation of biomolecules, significant etching and/or deep modification (~200 nm) were accompanied by these biological effects. One of the most important findings in this work is that the significant deactivation and surface modification can occur with minimal etching using radical species. However, if radical fluxes and corresponding etch rates are relatively high, for example, at atmospheric pressure, inactivation of endotoxic biomolecule film may require near-complete removal of the film. These findings motivated further work at atmospheric pressure using several types of low temperature plasma sources with modified geometry where radical induced interactions generally dominate due to short mean free paths of ions and VUV photons. In these conditions we demonstrated the importance of environmental interactions of plasma species when APP sources are used to modify biomolecules. This is evident from both gas phase characterization data and in-situ surface characterization of treated biomolecules. Environmental interactions can produce unexpected outcomes due to the complex reactions of reactive species with the atmosphere which determine the composition of reactive fluxes and atomistic changes in biomolecules. Overall, this work elucidated a richer spectrum of scientific opportunities and challenges for the field of low temperature plasma-biomolecule surface interactions than initially anticipated, in particular, for plasma sources operating at atmospheric pressure. The insights produced in this work, e.g. demonstration of the importance of environmental interactions, are generally important for applications of APP to materials modifications. Thus one major contributions of this research has been the establishment of methodologies to study the interaction of plasma with bio-molecules in a systemic and rigorous manner. In particular, our studies of atmospheric pressure plasma sources using very well-defined experimental conditions enabled us to correlate atomistic surface modifications of biomolecules with changes in their biological function. The clarification of the role of ions, VUV photons and radicals in deactivation of biomolecules during low pressure and atmospheric pressure plasma-biomolecule interaction has broad implications, e.g. for the emerging field of plasma medicine. The development of methods to detect the effects of plasma treatment on immune-active biomolecules will lay a fundamental foundation to enhance our understanding of the effect of plasma on biological systems. be helpful in many future studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Protein-Nanoparticle Interactions Govern the Interfacial Behavior of Polymeric Nanogels: Study of Protein Corona Formation at the Air/Water Interface

Biomedical applications of nanoparticles require a fundamental understanding of their interactions and behavior with biological interfaces. Protein corona formation can alter the morphology and properties of nanomaterials, and knowledge of the interfacial behavior of the complexes, using in situ analytical techniques, will impact the development of nanocarriers to maximize uptake and permeability at cellular interfaces. In this study we evaluate the interactions of acrylamide-based nanogels, with neutral, positive, and negative charges, with serum-abundant proteins albumin, fibrinogen, and immunoglobulin G. The formation of a protein corona complex between positively charged nanoparticles and albumin is characterized by dynamic light scattering, circular dichroism, and surface tensiometry; we use neutron reflectometry to resolve the complex structure at the air/water interface and demonstrate the effect of increased protein concentration on the interface. Surface tensiometry data suggest that the structure of the proteins can impact the interfacial properties of the complex formed. These results contribute to the understanding of the factors that influence the bio-nano interface, which will help to design nanomaterials with improved properties for applications in drug delivery.

Traldi, Federico (ORCID:0000000161251012)↗