Search NASA⌕ Search

SEARCH · Search NASA

Results for “internal structure”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8

Controlling Symmetry Breaking Charge Transfer in BODIPY Pairs

Symmetry breaking charge transfer (SBCT) is a process in which a pair of identical chromophores absorb a photon and use its energy to transfer an electron from one chromophore to the other, breaking the symmetry of the chromophore pair. This excited state phenomenon is observed in photosynthetic organisms where it enables efficient formation of separated charges that ultimately catalyze biosynthesis. SBCT has also been proposed as a means for developing photovoltaics and photocatalytic systems that operate with minimal energy loss. It is known that SBCT in both biological and artificial systems is in part made possible by the local environment in which it occurs, which can move to stabilize the asymmetric SBCT state. However, how environmental degrees of freedom act in concert with steric and structural constraints placed on a chromophore pair to dictate its ability to generate long-lived charge pairs via SBCT remain open topics of investigation. In this work we compare a broad series of dipyrrin dimers that are linked by distinct bridging groups to discern how the spatial separation and mutual orientation of linked chromophores and the structural flexibility of their linker each impact SBCT efficiency. Across this material set, we observe a general trend that SBCT is accelerated as the spatial separation between dimer chromophores decreases, consistent with the expectation that the electronic coupling between these units varies exponentially with their separation. However, one key observation is that the rate of charge recombination following SBCT was found to slow with decreasing interchromophore separation, rather than speed up. This stems from an enhancement of the dimers’ structural rigidity due to increasing steric repulsion as the length of their linker shrinks. This rigidity further inhibits charge recombination in systems where symmetry has already enforced zero HOMO-LUMO overlap. Additionally, for the forward transfer the active torsion is shown to increase LUMO-LUMO coupling, allowing for faster SBCT within bridging groups. Further, by understanding trends for how rates of SBCT and charge recombination depend on a dimer’s internal structure and their environment, we identify design guidelines for creating artificial systems for driving sustained light-induced charge separation. Such systems can find application in solar energy technologies and photocatalytic applications but can serve as a model for light-induced charge separation in biological systems.

14 SOLAR ENERGY↗

Development of an Enhanced Radiation Physics Toolset for Modeling Spectral and Imaging Signatures in the Warm Dense Matter Experiments

Radiative and atomic processes in plasmas play a critical role in a wide variety of high energy density laboratory plasma (HEDLP) experiments. The emission, absorption, and transport of radiation can strongly affect the overall energetics and evolution of such plasmas. In addition, radiation-based diagnostics – including imaging, spectroscopy, and absolute flux measurements – are widely used to determine key features of HEDLPs. To advance our understanding of HEDLP science, it is vital to have high-fidelity computational physics tools that have well-tested radiation physics modeling, and that are readily accessible to researchers in the HEDLP community. Simulations play an extremely important role for planning and designing the experiments, as well as for post-experiment data analysis. Prism Computational Sciences develops software that is used by National Laboratories and universities (including five members of LaserNetUS network). Prominent examples of such research efforts include z-pinch and short-pulse laser experiments designed to study the basic physics of photoionized plasmas and photoionization fronts, as well as their application to astrophysical plasmas. The main effort was dedicated to the development of non-equilibrium equation-of-state (EOS) models within the HELIOS-CR code, a hydrodynamics code with inline collisional-radiative atomic kinetics. Gas cell experiments on Z and Omega demonstrated the importance of non-equilibrium effects on atomic kinetics in photoionized plasmas. Recent proof-of-principle experiments on Omega EP confirmed the advantages of using a short-pulse laser to create an intense radiation drive, leading to additional experiments being proposed. Photoionization front experiments at LLE also emphasizes the importance of radiation and atomic physics. In both studies, HELIOS-CR simulations played a crucial role in computing non-equilibrium opacities and ionization distributions. A newly developed non-LTE EOS model will help addressing possible non-equilibrium effects, on for example specific heat, and their influence in plasma evolution. Prism also implemented support for open-source atomic data generated by the Flexible Atomic Code. This allows researchers to generate custom atomic tables and use them within the complex framework of simulation tools developed by Prism. The ability to use open-source atomic data would be extremely valuable for hydrodynamics and spectroscopic simulations that include high-Z materials, e.g., picosecond x-ray pulse generation experiments. Support for new atomic structures was fully implemented, and the data can be used by all simulation tools developed at Prism: radiation-hydrodynamics, imaging and spectroscopy, EOS and opacity. The development resulted in a significant fidelity enhancement to the simulations tools developed by Prism that are currently used in other cutting-edge experiments including: opacity measurement experiments performed to both understand the basic radiative and atomic properties of plasmas as well as provide data for more accurately modeling the internal structure of the Sun and other stars, high-intensity short-pulse laser experiments performed to develop short-wavelength light sources for use as backlighters and to investigate fast ignition concepts for inertial fusion energy; capsule implosion experiments designed to develop inertial fusion as an energy source, etc.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Recent Progress to Understand and Improve Zeolite Stability in the Aqueous Medium

The work reviewed here attempts to summarize the growing literature on zeolite stability in hot liquid water. This required to first establish the nature, structure and interactions of the active sites in Brønsted and Lewis acidic microporous materials in the presence of liquid water. This understanding was then transferred to zeolite stability and catalyst deactivation. While early results correctly established Si–O–Si hydrolysis as the dominant pathway compared to the Si–O–Al hydrolysis observed in steaming, it also focused extensively on the positive role of framework and extra-framework Al in stabilizing zeolites. However, stability was instead found to more directly correlate with the number of internal structural defects and intraporous water concentration. Stabilization protocols for Brønsted acidic zeolites are described in detail. In the case of Lewis acidic zeolites, their inherent hydrophobic behavior (Si/M >100) makes them more resistant towards water, however, issues such as reversible carbonaceous species formation as well as irreversible metal leaching and fouling remain. Finally, we summarize the most important factors in designing robust and efficient zeolite catalysts made to withstand hot liquid water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Excited nucleon spectrum and structure studies with CLAS and CLAS12

The study of the spectrum and structure of excited nucleon states employing the electroproduction of exclusive reactions is an important avenue for exploring the nature of the non-perturbative strong interaction. The CLAS detector in Hall B has provided the dominant part of the available world data on most relevant meson electroproduction channels off the nucleon in the resonance region for Q2 up to 5 GeV2. Analyses of CLAS data for the exclusive channels πN, ηN, and π+π-p on a proton target have provided the only results available on the Q2 evolution of the electro-excitation amplitudes for the transitions from the initial photon-proton to the final N* states in the mass range up to W =1.8 GeV. These electrocouplings allow for exploration of the internal structure of the produced excited nucleon states. This work has made it clear that consistent results from independent analyses of several exclusive channels with different resonance hadronic decay parameters and non-resonant backgrounds but the same N* electro-excitation amplitudes, is essential to have confidence in the extracted results. Starting in early 2018, a program to study the spectrum and structure of N* states in various exclusive electroproduction channels using the new CLAS12 spectrometer commenced. These studies will probe the structure of N* states in the mass range up to W =3 GeV and for Q2 as low as 0.05 GeV2 and as high as 10-12 GeV2, thus providing a means to access N* structure information spanning a broad range of distance scales. Quasi-real photoproduction studies are also planned to search for additional N* states, the so-called hybrid baryons, for which the glue serves as an active structural component. In this talk the N* programs from both CLAS and CLAS12 will be reviewed.

Carman, D. S.↗

Atomic imprinting in the absence of an intrinsic length scale

Bulk metallic glasses (BMGs) have successfully been used to replicate molds that are structured at the nano- and even atomic scale through thermoplastic forming (TPF), an ability that was speculated to be rooted in the glass’ featureless atomic structure. These previous demonstrations of atomically precise imprinting, however, were performed under conditions where mold atomic feature dimensions coincided with the unit cell size of constituents in the BMG. In order to evaluate if accurate atomic-scale replication is possible in general, i.e., independent of the accidental presence of favorable constituent size/feature size relationships, we have used Pt 57.5 Cu 14.7 Ni 5.3 P 22.5 to replicate three different crystalline facets of LaAlO 3 single crystals, each exposing distinct atomic step heights. We find that in all cases, the terraced surface termination can be copied with remarkable fidelity, corroborating that BMGs when thermoplastic formed are capable of adapting to any externally imposed confinement with sub-angstrom precision without being limited by factors related to the specifics of their internal structure. This unprecedented capability of quasi-limitless replication fidelity reveals that the deformation mechanism in the supercooled liquid state of BMGs is essentially homogeneous and suggests TPF of BMGs to be a versatile toolbox for atomic and precision nanoscale imprinting.

36 MATERIALS SCIENCE↗

Characterisation of nano-assemblies inside mesopores using neutron scattering

Adsorption of molecular and nanoscale matter in mesoporous materials is important in filtration and chromatography as well as membrane processes. However, the morphology and distribution of self-assembled structures of adsorbate formed within nanoconfined environments is largely unknown. Small Angle Neutron Scattering (SANS) with porous matrix matching the neutron scattering length density of the solvent has the potential to provide detailed information on the self-assemblies formed in pore spaces. However, analysis of such SANS profiles remains a challenge. In this study, we extend the SANS analysis method previously developed by Findenegg and co-workers to include interparticle correlations, providing a qualitative characterisation of the adsorption state of surfactants and nanoparticles in the cylindrical pores of silica nanomaterials. We find that the pore filling fraction and the self-assembled state of the adsorbate governs the scattering profile. We apply the model to two materials namely, triethyleneglycol monohexyl ether (C 6 E 3 ) surfactant and gold nanoparticles adsorbed in SBA-15 mesoporous silica. In contrast to the C 6 E 3 system, Bragg scattering dominates the diffuse scattering in gold nanoparticle system, which we attribute to the immobile internal structure of the nanoparticles. In conclusion, this new SANS analysis method has potential to elucidate structures of soft matter nanoassemblies inside mesopores.

74 ATOMIC AND MOLECULAR PHYSICS↗

Assessment of Sodium Thermal Stratification Models Utilizing the TSTF Benchmark

As a result of certain transient scenarios, a thermally stratified layer of liquid sodium can develop in the bulk coolant volumes of a sodium-cooled fast reactor (SFR). In addition to the effects a stratification layer has on the temperature of the heat transport system, a stratification layer can also influence the transition to and establishment of natural circulation flow, which plays an important role in passive cooling and the inherent safety of a pool-type SFR. Therefore, the ability to accurately capture thermal stratification phenomena is important when demonstrating the safety basis of a pool-type SFR during transient sequences. The present work assesses various computational models with different fidelities in their ability to predict thermal stratification in the upper plenum of an SFR. Each computational model will be assessed using the data generated at the Thermal Stratification Test Facility (TSTF) located at the University of Wisconsin-Madison. Using measured flow rate and inlet temperature data, the measured temperature distributions of the tests are compared to the predictions of the lumped volume-based models in SAS4A/SASSYS-1, a 1D-based model in SAM, and a 3-D computational fluid dynamics (CFD) model using STAR-CCM+. The relative performance of the various computational methods is assessed with respect to key metrics such as bulk coolant temperature distribution and plenum exit temperature. A total of eight tests are analyzed, covering different combinations of flow rates (3 and 10 GPM) and upper internal structure (UIS) configurations (none, solid, porous, and open) The perfect mixing model of SAS4A/SASSYS-1 provides the highest accuracy when the flow rate is high and there is no UIS in the test vessel, as high flow rate injection promotes thermal mixing of the sodium in the test vessel. For most of the analyzed tests, the stratified volume model of SAS4A/SASSYS-1 is able to predict the delay in the outlet temperature drop and temperature distribution in the test vessel by a small number of layers to represent thermal stratification. However, the stratified volume model can only simulate a maximum of three temperature layers within a volume and when a layer approaches the elevation of the outlet, the predicted outlet temperature can demonstrate rapid, non-physical changes. The 1-D axial mixing model of SAM provides results that agree reasonably well with the measured data in the prediction of the temporal evolution of the outlet temperature with the exception of the case with a high flow rate and no UIS. The SAM 1-D model has a similar level of accuracy to CFD results when it comes to predicting the outlet temperature. CFD shows overall good agreement in predicting the temperature distribution in the test vessel and outlet temperature. As CFD can model the test vessel geometry in detail, it performs well in the cases of complex geometries such as tests that included a UIS and internal flow through the UIS resulting in active mixing of the coolant in the test vessel. Each of the models discussed in the present work has the potential to be useful during the various stages of reactor design, analysis, and licensing. The lumped-volume approach can be applied for fast turnaround safety calculations to obtain overall reactor behavior during transients. The 1-D models provide improved accuracy when stratification is expected for a relatively low increase in the computational cost. The CFD model can be utilized for confirmatory analysis of the 1-D model, when experimental measurements are not available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nondestructively Visualizing and Understanding the Mechano-Electro-chemical Origins of “Soft Short” and “Creeping” in All-Solid-State Batteries

All-solid-state Li-metal batteries (ASLMBs) represent a significant breakthrough in the quest to overcome limitations associated with traditional Li-ion batteries, particularly in energy density and safety aspects. However, widespread implementation is stymied due to a lack of profound understanding of the complex mechano-electro-chemical behavior of Li metal in the ASLMBs. Herein, operando neutron imaging and X-ray computed tomography (XCT) are leveraged to nondestructively visualize Li behaviors within ASLMBs. This approach offers real-time observations of Li evolutions, both pre- and post- occurrence of a “soft short”. The coordination of 2D neutron radiography and 3D neutron tomography enables charting of the terrain of Li metal deformation operando. Concurrently, XCT offers a 3D insight into the internal structure of the battery following a “soft short”. Despite the manifestation of a “soft short”, the persistence of Faradaic processes is observed. To study the elusive “soft short”, phase field modeling is coupled with electrochemistry and solid mechanics theory. The research unravels how external pressure curbs dendrite growth, potentially leading to dendrite fractures and thus uncovering the origins of both “soft” and “hard” shorts in ASLMBs. Furthermore, by harnessing finite element modeling, it dive deeper into the mechanical deformation and the fluidity of Li metal.

25 ENERGY STORAGE↗

3D Visualization of Proteins within Metal–Organic Frameworks via Ferritin‐Enabled Electron Microscopy

Abstract Electron tomography holds great promise as a tool for investigating the 3D morphologies and internal structures of metal‐organic framework‐based protein biocomposites (protein@MOFs). Understanding the 3D spatial arrangement of proteins within protein@MOFs is paramount for developing synthetic methods to control their spatial localization and distribution patterns within the biocomposite crystals. In this study, the naturally occurring iron oxide mineral core of the protein horse spleen ferritin (Fn) is leveraged as a contrast agent to directly observe individual proteins once encapsulated into MOFs by electron microscopy techniques. This methodology couples scanning electron microscopy, transmission electron microscopy, and electron tomography to garner detailed 2D and 3D structural interpretations of where proteins spatially lie in Fn@MOF crystals, addressing the significant gaps in understanding how synthetic conditions relate to overall protein spatial localization and aggregation. These findings collectively reveal that adjusting the ligand‐to‐metal ratios, protein concentration, and the use of denaturing agents alters how proteins are arranged, localized, and aggregated within MOF crystals.

Chemistry↗

Tunable Stochasticity in an Artificial Spin Network

Metamaterials present the possibility of artificially generating advanced functionalities through engineering of their internal structure. Artificial spin networks, in which a large number of nanoscale magnetic elements are coupled together, are promising metamaterial candidates that enable the control of collective magnetic behavior through tuning of the local interaction between elements. In this work, the motion of magnetic domain-walls in an artificial spin network leads to a tunable stochastic response of the metamaterial, which can be tailored through an external magnetic field and local lattice modifications. This type of tunable stochastic network produces a controllable random response exploiting intrinsic stochasticity within magnetic domain-wall motion at the nanoscale. An iconic demonstration used to illustrate the control of randomness is the Galton board. In this system, multiple balls fall into an array of pegs to generate a bell-shaped curve that can be modified via the array spacing or the tilt of the board. A nanoscale recreation of this experiment using an artificial spin network is employed to demonstrate tunable stochasticity. Furthermore, this type of tunable stochastic network opens new paths toward post-Von Neumann computing architectures such as Bayesian sensing or random neural networks, in which stochasticity is harnessed to efficiently perform complex computational tasks.

Artificial spin network↗

Spatially Distributed Ramp Reversal Memory in VO 2

Ramp‐reversal memory has recently been discovered in several insulator‐to‐metal transition materials where a non‐volatile resistance change can be set by repeatedly driving the material partway through the transition. This study uses optical microscopy to track the location and internal structure of accumulated memory as a thin film of VO 2 is temperature cycled through multiple training subloops. These measurements reveal that the gain of insulator phase fraction between consecutive subloops occurs primarily through front propagation at the insulator‐metal boundaries. By analyzing transition temperature maps, it is found, surprisingly, that the memory is also stored deep inside both insulating and metallic clusters throughout the entire sample, making the metal‐insulator coexistence landscape more rugged. This non‐volatile memory is reset after heating the sample to higher temperatures, as expected. Diffusion of point defects is proposed to account for the observed memory writing and subsequent erasing over the entire sample surface. By spatially mapping the location and character of non‐volatile memory encoding in VO 2 , this study results enable the targeting of specific local regions in the film where the full insulator‐to‐metal resistivity change can be harnessed in order to maximize the working range of memory elements for conventional and neuromorphic computing applications.

36 MATERIALS SCIENCE↗

Reduction of Iron‐Ore Pellets Using Different Gas Mixtures and Temperatures

Direct reduction of iron ore (DRI) is gaining an increased attention due to the growing need to decarbonize industrial processes. The current industrial DRI processes are performed using reformed natural gas, which results in CO 2 emission, although it is less than carbothermic reduction in the blast furnace. Carbon‐free reduction may be realized through the utilization of green H 2 as a reducing agent, in place of natural gas. Herein, the effects of various gas mixtures and temperature on the reduction kinetics of the hematite iron‐ore pellets are focused on in this work. Pellets are reduced at 700, 800, 850, and 900 °C in hydrogen and using various gas mixes at 850 °C. Morphology of the pellets is investigated with the help of scanning electron microscopy and mercury intrusion porosimetry. The effects of temperature and gas composition on the reduction kinetics and porosity of the pellets are discussed. A notable effect of reduction rate on the internal structure of the pellets is detected, slower reduction rate yielded bigger pores offsetting the gas composition. Higher temperature results in coarser pores and higher porosity. Finally, increase of CO content in the gas mix also leads to bigger pore size.

36 MATERIALS SCIENCE↗

Overview of MARS: The Multimodal Advanced Radiography Station at the High-Flux Isotope Reactor

Neutron imaging is a powerful tool used for inspecting internal structures and studying macroscale particle dynamics. This work is performed at the Multimodal Advanced Radiography Station (MARS), which is the cold-neutron imaging beamline at the High-Flux Isotope Reactor at Oak Ridge National Laboratory. Herein is a summary of recent upgrades to instrumentation, software, and methods, driven by needs from the user community. Planned upgrades within the next decade are included that will significantly enhance instrument capability and performance.

Torres, James [ORNL] (ORCID:0000000289407610)↗

Production of light (anti)nuclei in pp collisions at $ \sqrt{s} $=13 TeV

Understanding the production mechanism of light (anti)nuclei is one of the key challenges of nuclear physics and has important consequences for astrophysics, since it provides an input for indirect dark-matter searches in space. In this paper, the latest results about the production of light (anti)nuclei in pp collisions at $\sqrt{s}$ = 13 TeV are presented, focusing on the comparison with the predictions of coalescence and thermal models. For the first time, the coalescence parameters B 2 for deuterons and B 3 for helions are compared with parameter-free theoretical predictions that are directly constrained by the femtoscopic measurement of the source radius in the same event class. A fair description of the data with a Gaussian wave function is observed for both deuteron and helion, supporting the coalescence mechanism for the production of light (anti)nuclei in pp collisions. This method paves the way for future investigations of the internal structure of more complex nuclear clusters, including the hypertriton.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The Drell-Yan process with pions and polarized nucleons

The Drell-Yan process provides important information on the internal structure of hadrons including transverse momentum dependent parton distribution functions (TMDs). In this work we present calculations for all leading twist structure functions de- scribing the pion induced Drell-Yan process. The non-perturbative input for the TMDs is taken from the light-front constituent quark model, the spectator model, and available parametrizations of TMDs extracted from the experimental data. TMD evolution is implemented at Next-to-Leading Logarithmic precision for the first time for all asymmetries. Our results are compatible with the first experimental information, help to interpret the data from ongoing experiments, and will allow one to quantitatively assess the models in future when more precise data will become available.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Open quantum system approach to inclusive jet production in heavy-ion collisions

We derive a factorization formula for inclusive jet production in heavy-ion collisions using the tools of Effective Field Theory (EFT). We show how physics at widely separated scales in this process can be systematically separated by matching to EFTs at successively lower virtualities. Owing to a strong scale separation, we recover a vacuum-like DGLAP evolution above the jet scale, while the additional low-energy scales induced by the medium effectively probe the internal structure of the jet. As a result, the cross section can be written as a series with an increasing number of subjets characterized by perturbative matching coefficients each of which is convolved with a distinct function. These functions encode broadening, medium-induced radiations as well as quantum interference such as the Landau-Pomeranchuk-Migdal effect and color coherence dynamics to all orders in perturbation theory. As a first application of this EFT framework, we investigate the case of an unresolved jet and show how the cross section can be factorized and fully separate the jet dynamics from the universal physics of the medium. To compare to the existing literature, we explicitly compute the medium jet function at next-to-leading order in the coupling and leading order in medium opacity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Neutrino oscillation prospects with a dual-baseline beam from BNL to SNOLAB and SURF

The Electron-Ion Collider (EIC) is a next-generation accelerator primarily designed to study the internal structure of nucleons through high-precision electron-hadron collisions. In this work, we explore the feasibility of employing a 1 MW fraction of the EIC proton beam to generate a high-intensity GeV-scale neutrino beam for long-baseline oscillation studies. We have simulated proton-target interactions and optimize the resulting neutrino fluxes for water-based liquid scintillator (WbLS) detectors located at distinct baselines of 900 km and at 2900 km. Oscillation analyses performed with GLoBES show that extended baselines allow access to multiple oscillation maxima, significantly enhancing sensitivity to leptonic CP violation. The study also examines the interplay between matter effects and the intrinsic CP violating phase in shaping observable asymmetries. We note that simplified systematics and no backgrounds are used in this analysis to establish the baseline physics potential. These results suggest that the EIC proton beam could provide a novel and complementary source for precision neutrino physics, extending the scientific reach of the EIC program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Amplitude analysis of ψ3686→γKS0KS0

Using (2712 ± 14) × 106ψ(3686) events collected with the BESIII detector, we perform the first amplitude analysis of the radiative decay ψ3686→γKS0KS0$$ \psi (3686)\to \gamma {K}_S^0{K}_S^0 $$ within the mass region MKS0KS0<2.8$$ {M}_{K_S^0{K}_S^0}<2.8 $$ GeV/c2. Employing a one-channel K-matrix approach for the description of the dynamics of the KS0KS0$$ {K}_S^0{K}_S^0 $$ system, the data sample is well described with four poles for the f0-wave and three poles for the f2-wave. The determined pole positions are consistent with those of well-established resonance states. The observed f0 and f2 states are found to be in agreement with those produced in radiative J/ψ decays. The production behaviors of f0 and f2 poles in ψ3686→γKS0KS0$$ \psi (3686)\to \gamma {K}_S^0{K}_S^0 $$ are qualified with their residues and the converted branching fractions. By comparing with J/ψ→γKS0KS0$$ J/\psi \to \gamma {K}_S^0{K}_S^0 $$ decay, the ratios Bψ3686→γf0,2BJ/ψ→γf0,2$$ \frac{\mathcal{B}\left(\psi (3686)\to \gamma {f}_{0,2}\right)}{\mathcal{B}\left(J/\psi \to \gamma {f}_{0,2}\right)} $$ are determined, which provides crucial experimental inputs on the internal structure of the f0,2 states, especially their potential mixing with glueball components.

Ablikim, M↗