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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Anomalies in global SMEFT analyses. A case study of first-row CKM unitarity

Recent developments in the Standard Model analysis of semileptonic charged-current processes involving light quarks have revealed ~ 3σ tensions in Cabibbo universality tests involving meson, neutron, and nuclear beta decays. In this paper, we explore beyond the Standard Model explanations of this so-called Cabibbo Angle Anomaly in the framework of the Standard Model Effective Field Theory (SMEFT), including not only low-energy charged current processes (‘L’), but also electroweak precision observables (‘EW’) and Drell-Yan collider processes (‘C’) that probe the same underlying physics across a broad range of energy scales. The resulting ‘CLEW’ framework not only allows one to test explanations of the Cabibbo Angle Anomaly, but is set up to provide near model-independent analyses with minimal assumptions on the flavor structure of the SMEFT operators. Besides the global analysis, we consider a large number of simpler scenarios, each with a subset of SMEFT operators, and investigate how much they improve upon the Standard Model fit. We find that the most favored scenarios, as judged by the Akaike Information Criterion, are those that involve right-handed charged currents. Additional interactions, namely oblique operators, terms modifying the Fermi constant, and operators involving right-handed neutral currents, play a role if the CDF determination of the W mass is included in the analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Model-dependence of minimal-twist OPEs in d > 2 holographic CFTs

Following recent work on heavy-light correlators in higher-dimensional conformal field theories (CFTs) with a large central charge C T , we clarify the properties of stress tensor composite primary operators of minimal twist, [ T m ], using arguments in both CFT and gravity. We provide an efficient proof that the three-point coupling $\left\langle {\mathcal{O}}_L{\mathcal{O}}_L\left[{T}^m\right]\right\rangle$, where ${\mathcal{O}}_L$ is any light primary operator, is independent of the purely gravitational action. Next, we consider corrections to this coupling due to additional interactions in AdS effective field theory and the corresponding dual CFT. When the CFT contains a non-zero three-point coupling $\left\langle TT{\mathcal{O}}_L\right\rangle$, the three-point coupling $\left\langle {\mathcal{O}}_L{\mathcal{O}}_L\left[{T}^2\right]\right\rangle$ is modified at large C T if $\left\langle TT{\mathcal{O}}_L\right\rangle \sim \sqrt{C_T}$. This scaling is obeyed by the dilaton, by Kaluza-Klein modes of prototypical supergravity compactifications, and by scalars in stress tensor multiplets of supersymmetric CFTs. Quartic derivative interactions involving the graviton and the light probe field dual to ${\mathcal{O}}_L $ can also modify the minimal-twist couplings; these local interactions may be generated by integrating out a spin- ℓ ≥ 2 bulk field at tree level, or any spin ℓ at loop level. These results show how the minimal-twist OPE coefficients can depend on the higher-spin gap scale, even perturbatively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Hydrogen adsorption and transport in clay-rich geomaterials: Implications for large-volume underground hydrogen storage

Depleted oil and gas reservoirs, characterized by impermeable clay-rich caprocks, are promising sites for large-scale underground hydrogen storage (UHS), which is a key strategy to support hydrogen-based energy systems. However, experimental data on hydrogen storage in clay-rich geomaterials remain scarce. In this work, we experimentally investigated hydrogen adsorption and migration in clay-rich geomaterials in the presence of nitrogen and water under controlled temperatures. Experimental observations showed that hydrogen was adsorbed in dry illite. A dual-porosity transport model was developed to interpret hydrogen transport between large-pore and small-pore domains in illite. The large-pore domain is the space between clay particles (i.e., inter-particle space), whereas the small-pore domain is the nanoscale pore space between clay mineral layers (i.e., inter-layer or intra-particle space). In contrast, nitrogen showed no evidence of adsorption in dry illite because it cannot move into the small-pore domain due to the relatively large kinetic diameter, referred to as the molecular sieving effect. Here, we found that 0.7–1.3 nm is the length scale regulating this molecular sieving effect, matching the interlayer spacing in illite, suggesting that nitrogen is a promising cushion gas in UHS, which aims to maintain adequate pressure in the reservoir for economic operations. In wetted illite, hydrogen was not adsorbed into the interlayer space due to the occupation of adsorption sites by interlayer water, which highlights the critical role of the clay hydration state in controlling hydrogen-clay interactions. Additionally, hydrogen adsorption experiments on crushed shale indicated that the shale surface possessed adsorption sites more favorable for hydrogen than for nitrogen. Through these experiments, we provide new insights into hydrogen storage mechanisms in clay-rich geomaterials and offer valuable laboratory data for evaluating the performance of large-scale UHS systems.

Adsorption↗
DOE OSTI2021

Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center

Thiol dioxygenases are a subset of nonheme iron oxygenases that catalyze the formation of sulfinic acids from sulfhydryl-containing substrates and dioxygen. Among this class, cysteine dioxygenases (CDOs) and 3-mercaptopropionic acid dioxygenases (3MDOs) are the best characterized, and the mode of substrate binding for CDOs is well understood. However, the manner in which 3-mercaptopropionic acid (3MPA) coordinates to the nonheme iron site in 3MDO remains a matter of debate. A model for bidentate 3MPA coordination at the 3MDO Fe-site has been proposed on the basis of computational docking, whereas steady-state kinetics and EPR spectroscopic measurements suggest a thiolate-only coordination of the substrate. To address this gap in knowledge, we determined the structure of Azobacter vinelandii 3MDO (Av3MDO) in complex with the substrate analog and competitive inhibitor, 3-hydroxypropionic acid (3HPA). The structure together with DFT computational modeling demonstrates that 3HPA and 3MPA associate with iron as chelate complexes with the substrate-carboxylate group forming an additional interaction with Arg168 and the thiol bound at the same position as in CDO. A chloride ligand was bound to iron in the coordination site assigned as the O 2 -binding site. Supporting HYSCORE spectroscopic experiments were performed on the (3MPA/NO)-bound Av3MDO iron nitrosyl (S = 3/2) site. In combination with spectroscopic simulations and optimized DFT models, this work provides an experimentally verified model of the Av3MDO enzyme–substrate complex, effectively resolving a debate in the literature regarding the preferred substrate-binding denticity. These results elegantly explain the observed 3MDO substrate specificity, but leave unanswered questions regarding the mechanism of substrate-gated reactivity with dioxygen.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solvent and A-Site Cation Control Preferred Crystallographic Orientation in Bromine-Based Perovskite Thin Films

Preferred crystallographic orientation in polycrystalline films is desirable for efficient charge carrier transport in metal halide perovskites and semiconductors. However, the mechanisms that determine the preferred orientation of halide perovskites are still not well understood. In this work, we investigate crystallographic orientation in lead bromide perovskites. We show that the solvent of the precursor solution and organic A-site cation strongly affect the preferred orientation of the deposited perovskite thin films. Specifically, we show that the solvent, dimethylsulfoxide, influences the early stages of crystallization and induces preferred orientation in the deposited films by preventing colloidal particle interactions. Additionally, the methylammonium A-site cation induces a higher degree of preferred orientation than the formamidinium counterpart. We use density functional theory to show that the lower surface energy of the (100) plane facets in methylammonium-based perovskites, compared to the (110) planes, is the reason for the higher degree of preferred orientation. In contrast, the surface energy of the (100) and (110) facets is similar for formamidinium-based perovskites, leading to lower degree of preferred orientation. Furthermore, we show that different A-site cations do not significantly affect ion diffusion in bromine-based perovskite solar cells but impact ion density and accumulation, leading to increased hysteresis. Our work highlights the interplay between the solvent and organic A-site cation which determine crystallographic orientation and plays a critical role in the electronic properties and ionic migration of solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Supramolecular Support of Cuprophilic Network Bonding in 2-D Copper n -Alkanethiolates

Here, the development of heterogeneous materials, catalysts, and semiconductors is often reliant on precise control of self-assembly and crystal packing. Many new materials are initially synthesized as microcrystalline powders, making them incompatible with typical methods of structure determination, such as single-crystal X-ray diffraction. This resultant lack of structural information has made thorough investigation into the effect of metal substitution on crystal structure in metal-organic chalcogenolates (MOChas) challenging. Here, we use small molecule serial femtosecond crystallography (smSFX) to present the structures of four copper n-alkanethiolates: CuSC4, CuSC5, CuSC6, and CuSC7. Divergent patterns of alkyl chain packing are identified from microcrystalline powders via smSFX. An odd-even effect in crystal packing has been identified and attributed to different orientations of symmetry elements in the even- and odd-numbered chains. This results in minute changes in the azimuthal organization of the even-numbered chains and the network of cuprophilic interactions. Additionally, we present a synthesis of crystalline gold n-alkanethiolates to provide the first comparison between three d 10 coinage metals (Cu, Ag, and Au) and their resultant n-alkanethiolates.

Willson, Maggie C. [Univ. of Connecticut, Storrs, ↗
DOE OSTI2020

Insights into the Structure and Dynamics of Metal–Organic Frameworks via Transmission Electron Microscopy

Metal–organic frameworks (MOFs) are hybrid materials composed of metal ions and organic linkers featuring high porosity, crystallinity, and chemical tunability at multiple length scales. Here, a recent advancement in transmission electron microscopy (TEM) and its direct application to MOF structure–property relationships have changed how we consider rational MOF design and development. Herein, we provide a perspective on TEM studies of MOFs and highlight the utilization of state-of-the-art TEM technologies to explore dynamic MOF processes and host–guest interactions. Additionally, we provide thoughts on what the future holds for TEM in the study of MOFs.

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

Molecular basis of the pleiotropic effects by the antibiotic amikacin on the ribosome

Aminoglycosides are a class of antibiotics that bind to ribosomal RNA and exert pleiotropic effects on ribosome function. Amikacin, the semisynthetic derivative of kanamycin, is commonly used for treating severe infections with multidrug-resistant, aerobic Gram-negative bacteria. Amikacin carries the 4-amino-2-hydroxy butyrate (AHB) moiety at the N 1 amino group of the central 2-deoxystreptamine (2-DOS) ring, which may confer amikacin a unique ribosome inhibition profile. Here we use in vitro fast kinetics combined with X-ray crystallography and cryo-EM to dissect the mechanisms of ribosome inhibition by amikacin and the parent compound, kanamycin. Amikacin interferes with tRNA translocation, release factor-mediated peptidyl-tRNA hydrolysis, and ribosome recycling, traits attributed to the additional interactions amikacin makes with the decoding center. The binding site in the large ribosomal subunit proximal to the 3’-end of tRNA in the peptidyl (P) site lays the groundwork for rational design of amikacin derivatives with improved antibacterial properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Quantifying the phase diagram and Hamiltonian of S = 1/2 kagome antiferromagnets: bridging theory and experiment

Spin-1/2 kagome antiferromagnets are leading candidates for realizing quantum spin liquid (QSL) ground states. While QSL ground states are predicted for the pure Heisenberg model, understanding the robustness of the QSL to additional interactions that may be present in real materials is a forefront question in the field. Here we employ large-scale density-matrix renormalization group simulations to investigate the effects of next-nearest neighbor exchange couplings J 2 and Dzyaloshinskii-Moriya interactions D, which are relevant to understanding the prototypical kagome materials herbertsmithite and Zn-barlowite. By utilizing clusters as large as XC12 and extrapolating the results to the thermodynamic limit, we precisely delineate the scope of the QSL phase, which remains robust across an expanded parameter range of J 2 and D. Direct comparison of the simulated static and dynamic spin structure factors with inelastic neutron scattering reveals the parameter space of the Hamiltonians for herbertsmithite and Zn-barlowite, and, importantly, provides compelling evidence that both materials exist within the QSL phase. These results establish a powerful convergence of theory and experiment in this most elusive state of matter.

Jiang, Shengtao [SLAC National Accelerator Laborat↗
DOE OSTI2022

Molecular dynamics simulations of the secondary-binding site in disaccharide-modified glycopeptide antibiotics

Oritavancin is a semisynthetic glycopeptide antibiotic used to treat severe infections by multidrug-resistant Gram-positive pathogens. Oritavancin is known to be a thousand times more potent than vancomycin against Gram-positive bacteria due to the additional interactions with bacterial peptidoglycan (PG) facilitated by a secondary-binding site. The presence of this secondary-binding site is evident in desleucyl-oritavancin, an Edman degradation product of oritavancin, still retaining its potency against Gram-positive bacteria, whereas desleucyl-vancomycin is devoid of any antimicrobial activities. Herein, using explicit solvent molecular dynamics (MD) simulations, steered MD simulations, and umbrella sampling, we show evidence of a secondary-binding site mediated by the disaccharide-modified hydrophobic sidechain of oritavancin interactions with the pentaglycyl-bridge segment of the PG. The interactions were characterized through comparison to the interaction of PG with chloroeremomycin, vancomycin, and the desleucyl analogs of the glycopeptides. Our results show that the enhanced binding of oritavancin to PG over the binding of the other complexes studied is due to an increase in the hydrophobic effect, electrostatic and van der Waals interactions, and not the average number of hydrogen bonds. Our ranking of the binding interactions of the biomolecular complexes directly correlates with the order based on their experimental minimum inhibitory concentrations. The results of our simulations provide insight into the modification of glycopeptides to increase their antimicrobial activities or the design of novel antibiotics against pathogenic Gram-positive bacteria.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)- block -poly(ε-caprolactone) (PEG- b -PCL) micelles

In order to provide the means to predict from molecular dynamics (MD) simulations the structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and for poly(ε-caprolactone) (PCL). A key advance here is the use of quantum mechanics to train the parameters describing the non-bonded (NB) interactions between the CG beads. The functional forms are the same as the MARTINI CG FF so standard MD codes can be used. Our CGq FF describes well the experimentally observed properties for the polymer–air and polymer–water interfaces, indicating the accuracy of the NB interactions. Additionally, the structural properties (density, radius of gyration ( R g ), and end-to-end distance ( h )) match both experiment and all atom (AA) simulations. We illustrate the application of this CGq FF by following the formation of a spherical micelle from 250 chains of PEG 23 - b -PCL 9 diblock copolymer, each block with molecular weight of 1000 Daltons (10 500 beads, corresponding to 123 250 atoms), in a water box with 119 139 water beads (426 553 water molecules).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The impact of nanoparticle softness on its tracer diffusion coefficient in all polymer nanocomposites

The diffusion of nanoparticles in a polymer matrix is an area of current interest. However, a complete understanding is still limited as it is often difficult to quantify the much slower motion of nanoparticles in a polymer matrix. To combat this problem, we have developed a protocol to measure the diffusion coefficient of soft nanoparticles in a linear polymer matrix. Recently developed synthetic control over soft nanoparticle structures combined with this protocol provides a pathway to separately elucidate the effects of the molecular weight and nanoparticle softness on its diffusive behavior. These results indicate that the nanoparticle softness and deformability dictate its motion. Increasing the cross-linking density of the nanoparticle for all molecular weights increases its hardness and suppresses its motion in the linear matrix. Additionally, the nanoparticle molecular weight dependence deviates from the exponential dependence for star polymers suggesting that these nanoparticles benefit from the cooperative motion of the matrix to open pathways for the nanoparticle. Finally, comparison of these experimentally determined values to the Stokes–Einstein theory demonstrates that the nanoparticles diffuse much slower than a hard sphere. This is interpreted to indicate that there exist additional interactions between the nanoparticle and polymer matrix that are not captured by Stokes–Einstein, including threading or entanglement of the linear chain with the nanoparticle.

Rostom, Sahar↗
DOE OSTI2026

Creation of depth-confined, shallow nitrogen-vacancy centers in diamond with tunable density

Engineering shallow nitrogen-vacancy (NV) centers in diamond holds the key to unlocking new advances in nanoscale quantum sensing. We find that the creation of near-surface NVs through delta doping during diamond growth allows for tunable control over both NV depth confinement (with a twofold improvement relative to low-energy ion implantation) and NV density, ultimately resulting in highly sensitive single defects and ensembles with coherence limited by NV–NV interactions. Additionally, we demonstrate the utility of our shallow delta-doped NVs by imaging magnetism in few-layer CrSBr, a two-dimensional magnet. Here, we anticipate that the control afforded by near-surface delta doping will enable new developments in NV quantum sensing from nanoscale nuclear magnetic resonance to entanglement-enhanced metrology.

Chemical vapor deposition↗
DOE OSTI2021

Long-range structural defects by pathogenic mutations in most severe glucose-6-phosphate dehydrogenase deficiency

Glucose-6-phosphate dehydrogenase (G6PD) deficiency is the most common blood disorder, presenting multiple symptoms, including hemolytic anemia. It affects 400 million people worldwide, with more than 160 single mutations reported in G6PD. The most severe mutations (about 70) are classified as class I, leading to more than 90% loss of activity of the wild-type G6PD. The crystal structure of G6PD reveals these mutations are located away from the active site, concentrating around the noncatalytic NADP + -binding site and the dimer interface. However, the molecular mechanisms of class I mutant dysfunction have remained elusive, hindering the development of efficient therapies. To resolve this, we performed integral structural characterization of five G6PD mutants, including four class I mutants, associated with the noncatalytic NADP + and dimerization, using crystallography, small-angle X-ray scattering (SAXS), cryogenic electron microscopy (cryo-EM), and biophysical analyses. Comparisons with the structure and properties of the wild-type enzyme, together with molecular dynamics simulations, bring forward a universal mechanism for this severe G6PD deficiency due to the class I mutations. We highlight the role of the noncatalytic NADP + -binding site that is crucial for stabilization and ordering two β-strands in the dimer interface, which together communicate these distant structural aberrations to the active site through a network of additional interactions. This understanding elucidates potential paths for drug development targeting G6PD deficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Audible enclaves crafted by nonlinear self-bending ultrasonic beams

Delivering audible content to a targeted listener without disturbing others is paramount in audio engineering. However, achieving this goal has long been challenging due to the diffraction of low-frequency (long-wavelength) audio waves in linear acoustics. Here, we introduce an approach for creating remote audio spots, dubbed audible enclaves, by harnessing the local nonlinear interaction of two self-bending ultrasonic beams with distinct spectra. The self-bending ultrasonic beams created by acoustic metasurfaces, though inaudible, can bypass obstacles such as human heads. At their intersection behind obstacles, highly localized audible enclaves are formed due to the local nonlinear interactions. Additionally, we demonstrate the ultrabroadband capabilities of our metasurface-based implementation both numerically and experimentally, spanning from 125 Hz to 4 kHz (6 octave bands), covering the majority of the audible frequency range. The practicality of our proposed technique is underscored by its compact implementation size (0.16 m, equivalent to 0.06 wavelengths at 125 Hz), as well as its robust performance under wideband transient audio signal excitation and in a common room with reverberations. Our proposed audible enclaves hold significant potential for various applications in advanced audio engineering, including private speech communications, immersive spatial audio reproduction, and high-resolution sound/quiet zone control.

Science & Technology - Other Topics↗
DOE OSTI2021

Ionizing photon interactions modulate the optical properties of crystals with femtosecond scale temporal resolution

In this work, we continue our study of a new method for the detection of ionizing radiation with the potential for a dramatic improvement in coincidence time resolution (CTR) for time-of-flight positron emission tomography (ToF-PET) using the modulation of a material's optical properties instead of the scintillation mechanism. Our previous work has shown that for non-scintillation materials such as bismuth silicon oxide (BSO) and cadmium telluride (CdTe), their refractive index can be modulated by annihilation photon interactions. Additionally, the ultrafast nature of this process however remains unexplored. The ionizing radiation-induced charge carriers alter the local band structure in these materials, thus changing the complex refractive index. This mechanism is routinely used at the linac coherent light source (LCLS) facility of the SLAC National Accelerator Laboratory to measure x-ray pulse arrival times with femtosecond scale resolution for photon energies between 0.5 and 10 keV. The method described here follows that example by using a frequency chirped visible continuum pulse to provide a monotonic wavelength-to-time mapping by which one can measure the time-dependent refractive index modulation. In addition, we describe an interference-based measurement setup that allows for significantly improved sensitivity while preserving a timing precision of approximately 10 fs (σ) when measuring the arrival time of below 10 keV x-ray pulses with yttrium aluminum garnet (YAG) crystal. The method is presented in the context of ToF-PET application with further discussions on the potential CTR achievable if a similar detection concept is adopted for detecting 511 keV photons. Semi-empirical analysis indicates that the predicted CTR achievable is on the order of 1 ps (FWHM).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Ultracold neutron storage simulation using the Kassiopeia software package

The Kassiopeia software package was originally developed to simulate electromagnetic fields and charged particle trajectories for neutrino mass measurement experiments. Recent additions to Kassiopeia also allow it to simulate neutral particle trajectories in magnetic fields based on their magnetic moments. Two different methods were implemented: an exact method that can work for arbitrary fields and an adiabatic method that is limited to slowly-varying fields but is much faster for large precession frequencies. Additional interactions to simulate reflection of ultracold neutrons (UCNs) from material walls and to allow spin–flip pulses were also added. These tools were used to simulate neutron precession in a room temperature neutron electric dipole moment experiment and predict the values of the longitudinal and transverse relaxation times as well as the trapping lifetime. All three parameters are found to closely match the experimentally determined values when simulated with both the exact and adiabatic methods, confirming that Kassiopeia is able to accurately simulate neutral particles. This opens the door for future uses of Kassiopeia to prototype the next generation of atomic traps and UCN experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Neutrino and pair creation in reconnection-powered coronae of accreting black holes

A ubiquitous feature of accreting black hole systems is their hard X-ray emission which is thought to be produced through Comptonization of soft photons by electrons and positrons in the vicinity of the black hole, in a region with optical depth of order unity. The origin and composition of this Comptonizing region, known as the corona, is a matter open for debate. In this paper we investigate the role of relativistic protons accelerated in black-hole magnetospheric current sheets for the pair enrichment and neutrino emission of AGN coronae. Our model has two free parameters, namely the proton plasma magnetization σ p , which controls the peak energy of the neutrino spectrum, and the Eddington ratio λ X,Edd (defined as the ratio between X-ray luminosity L X and Eddington luminosity L Edd ), which controls the amount of energy transferred to secondary particles. For sources with λ X,Edd ≳ λ Edd,crit (where λ Edd,crit ∼ 10 -1 for σ p = 10 5 or ∼ 10 -2 for σ p = 10 7 ), proton-photon interactions and γγ annihilation produce enough secondary pairs to achieve Thomson optical depths τ T ∼ 0.1-10. In the opposite case of λ X,Edd ≲ λ Edd,crit , the coronal pairs cannot originate only from hadronic interactions. Additionally, we find that the neutrino luminosity scales as L 2 X /L Edd for λ X,Edd ≲ λ Edd,crit , while it is proportional to L X for higher λ X,Edd values. We apply our model to four Seyfert galaxies, including NGC 1068, and discuss our results in light of recent IceCube observations.

active galactic nuclei↗