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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 199 records · Page 11

Molecular To Mesoscale Targeting of Oxoanions with Multi-Tasking Hosts

Achieving a better understanding of anion interactions both in solution and crystalline state was the overarching goal of this project. Anions are everywhere throughout Nature and play important roles in biological and environmental processes. They can be beneficial or deleterious or both in different situations and concentrations. For either reason it is important to have molecules that can bind anions for key needs that benefit society. However, recognition of specific anions is challenging due to the diffuse nature of their negative charge(s) as well as their various shapes and sizes. Understanding the basic properties of anions and how they interact with other molecules and ions in surrounding environments is key to selective recognition. In this project multi-tasking molecules for selective binding of targeted anions were designed to achieve cooperativity and synergism in one rather than multiple host molecules, including (1) cation:anion pair hosts for anions with charges of -2 or greater; (2) pH and redox activated hosts for on-off binding and release; and (3) multiple anion capture in extended host networks. Our design strategy was to combine the use of simple inexpensive building blocks and high yield synthetic pathways to provide economically feasible scale-up for applications. Oxoanions representing multiple shapes and charges were chosen based on having the potential for significant impact on DOE separations needs. Amide/amine-based macrocycles and urea/amine-based chelates and macrocycles with multiple hydrogen bonding sites provided the basic anion-binding frameworks. Successful multi-tasking outcomes were forthcoming in all three tasks. In Task 1, successful ion pair binding for anions with multiple charges was achieved. Furthermore, the ion pair molecules were capable of extended interactions through supramolecular intertwining, like fishing nets for capturing pools of fish (also fitting with Task 3). In Task 2, molecules were synthesized possessing on-off switches. These included a pH sensitive sensor for on-off binding of anions in general, as well as an electrochemical sensor selective for sulfate capture. Three new classes of extended anion host networks capable of binding multiple ions was a major outcome of Task 3. These systems included: anion sensitive, fluorescent organogels; channel-forming macrocycles for studying anion-water including larger macrocyclic cluster sandwiches; and, the offshoot of Task 1, fishing net ion-pair networks for higher valent anions. These strategies can be expanded in the future to other ions and molecules for a better understanding of intermolecular and interionic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluation of Methods for Molecular Dynamics Simulation of Ionic Liquid Electric Double Layers

We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which lead to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e. ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.

Haskins, Justin B.↗

Using AI to Reproduce Neutrino Cross Section Analysis - Prototyping the Neutrino Discovery Platform

The Neutrino Discovery Platform (NDP) aims to accelerate DUNE-era science by making the neutrino program's existing datasets analyzable through fast, reproducible, and auditable workflows. We report a working version of two of its layers, data curation and agentic orchestration, built and tested end to end on MINERvA open data. The guiding lesson throughout is that a cross section is a measurement, and not just a plotted shape, only if it carries a defensible systematic-uncertainty budget, a trustworthy unfolding, and a reproducible record. Using a single medium-energy playlist pair from the MINERvA open-data release (about $2.05\times10^{17}$ protons on target of data), we first reproduced the shapes of two published charged-current inclusive $\nu_\mu$ measurements through a complete extraction ladder: selection, background subtraction, D'Agostini unfolding, efficiency correction, and flux normalization. These shape-level reproductions ran and tracked the published results, but they lacked the systematic-uncertainty machinery that defines a MINERvA cross section. To supply it, we vendored and built the MINERvA Analysis Toolkit and developed a many-universe systematic-uncertainty tool that produces a portable covariance artifact, a parallel event-loop runner, and a per-run auditability harness. Validated against a published covariance release, the toolchain reproduces the released statistical, flux, and muon-energy-scale terms and shows that they account for roughly 63\% of the total variance, with the remainder unreleased. Using this same infrastructure, we then performed a measurement of our own design, the hadronic recoil-energy distribution of low-energy ($E_\nu<2.5$~GeV) charged-current inclusive events, and found data/simulation shape agreement of $\chi^2/\mathrm{ndf}=1.26$. Together these results show that the platform supports original physics and not only reproductions.

Breaux, Auto [Tulane U. (main)]↗

Toward the Neutrino Discovery Platform: An Auditable, Uncertainty-Bearing Toolchain for MINERvA Open-Data Cross-Section Analysis

The Neutrino Discovery Platform (NDP) aims to accelerate DUNE-era science by making the neutrino program's existing datasets analyzable through fast, reproducible, and auditable workflows. We report a working version of two of its layers, data curation and agentic orchestration, built and tested end to end on MINERvA open data. The guiding lesson throughout is that a cross section is a measurement, and not just a plotted shape, only if it carries a defensible systematic-uncertainty budget, a trustworthy unfolding, and a reproducible record. Using a single medium-energy playlist pair from the MINERvA open-data release (about $2.05\times10^{17}$ protons on target of data), we first reproduced the shapes of two published charged-current inclusive $\nu_\mu$ measurements through a complete extraction ladder: selection, background subtraction, D'Agostini unfolding, efficiency correction, and flux normalization. These shape-level reproductions ran and tracked the published results, but they lacked the systematic-uncertainty machinery that defines a MINERvA cross section. To supply it, we vendored and built the MINERvA Analysis Toolkit and developed a many-universe systematic-uncertainty tool that produces a portable covariance artifact, a parallel event-loop runner, and a per-run auditability harness. Validated against a published covariance release, the toolchain reproduces the released statistical, flux, and muon-energy-scale terms and shows that they account for roughly 63\% of the total variance, with the remainder unreleased. Using this same infrastructure, we then performed a measurement of our own design, the hadronic recoil-energy distribution of low-energy ($E_\nu<2.5$~GeV) charged-current inclusive events, and found data/simulation shape agreement of $\chi^2/\mathrm{ndf}=1.26$. Together these results show that the platform supports original physics and not only reproductions.

Breaux, Auto [Tulane U. (main)]↗

Method for decomposing observed line shapes resulting from multiple causes - Application to plasma charge-exchange-neutral spectra

A method is given for decomposing the widths of observed spectral lines resulting from unresolved line splitting, additive kinetic processes of different types, instrumental broadening (slit function), Doppler broadening, etc. all superimposed. The second moments are used as measures of the various widths involved. The method is not applicable if dispersion type (Lorentz) broadening occurs. Application is made to plasma charge-exchange-neutral spectra of hydrogen, deuterium, and helium.

Patch, R. W.↗

W-shaped occultation signatures - Inference of entwined particle orbits in charged planetary ringlets

A model for the ringlets of Saturn is proposed where concentration of material near the inner and outer radial edges of the ringlets is a natural consequence of particles in entwined elliptical orbits, with the same particles alternately defining both edges. The existence of a collisionless state where particles fly along entwined paths in a compressed helical formation on and within a toroidal surface whose meridional cross section is a very thin ellipse is explained. The cancellation of strong oblateness perturbations by an extremely weak force normal to the orbit planes and directed primarily outward from the major axis of the meridional cross section of the torus is shown, and the possibility that electric repulsion of like-charged particles could provide the expansion force preventing cross-sectional collapse is examined. The model features a large stability domain within which orbital inclinations and arguments of periapse oscillate but do not progress. Features of the model that can be tested experimentally are mentioned.

Eshleman, V. R.↗

Rapid manufacturing of tailored preforms

A method for rapid manufacturing of three dimensional discontinuous fiber preforms is provided. The method includes the deposition of a polymeric material containing fibers on a surface to form a tailored charge for compression molding. The reinforced polymeric material may be a thermoplastic or a reactive polymer with viscosity low enough to allow flow through an orifice during deposition, yet high enough zero shear viscosity to retain the approximate shape of the deposited charge. The material can be deposited in a predetermined pattern to induce the desired mechanical properties through alignment of the fibers. This deposition can be performed in a single layer or in multiple layers. The alignment is achieved passively by shear alignment of the fibers or actively through fiber orientation control or mixing. The fibers can be of the desired material, length, and morphology, including short and long filaments.

Kunc, Vlastimil↗

Ion beams from laser-generated plasmas

The paper describes the space-charge-limited beams produced by the plasma blowoffs generated by 20-MW bursts of 1.06-micron radiation from an active Q-switched Nd:YAG laser. Laser power densities near 10 to the 11th/sq cm on solid targets generate thermalized plasma plumes which drift to a 15-kV gridded extraction gap where the ions are extracted, accelerated, and electrostatically focused; the spatially defined ion beams are then magnetically analyzed to determine the charge state content in the beams formed from carbon, aluminum, copper, and lead targets. This technique preserves time-of-flight (TOF) information in the plasma drift region, which permits plasma ion temperatures and mass flow velocities to be determined from the Maxwellian ion curve TOF shapes for the individual charge species.

Hughes, R. H.↗

ETROC1: the first full chain precision timing prototype ASIC for CMS MTD endcap timing layer upgrade

We present the design and characterization of the first fullchain precision timing prototype ASIC, named ETL Readout Chipversion 1 (ETROC1) for the CMS MTD endcap timing layer (ETL)upgrade. The ETL utilizes Low Gain Avalanche Diode (LGAD) sensors todetect charged particles, with the goal to achieve a time resolutionof 40–50 ps per hit, and 30–40 ps per track with hits from twodetector layers. The ETROC1 is composed of a 5 × 5 pixelarray and peripheral circuits. The pixel array includes a4 × 4 active pixel array with an H-tree shaped networkdelivering clock and charge injection signals. Each active pixel iscomposed of various components, including a bump pad, a chargeinjection circuit, a pre-amplifier, a discriminator, adigital-to-analog converter, and a time-to-digital converter. Thesecomponents play essential roles as the front-end link in processingLGAD signals and measuring timing-related information. Theperipheral circuits provide clock signals and readoutfunctionalities. The size of the ETROC1 chip is7 mm× 9 mm. ETROC1 has been fabricated in a 65 nmCMOS process, and extensively tested under stimuli of chargeinjection, infrared laser, and proton beam. The time resolution ofbump-bonded ETROC1 + LGAD chipsets reaches 42–46 ps per hit in thebeam test.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Energy consumption and charging load profiles from long-haul truck electrification in the United States

Abstract The urgent need to decarbonize the transportation sector combined with falling battery prices has spurred industry and policy interest in long-haul truck electrification. The charging behavior and resulting loads from electrified long-haul freight trucks are crucial for the smooth operation of the electric grid and have far-reaching environmental impacts (e.g., greenhouse gas and other air pollutant emissions). However, the aggregate energy impact of a fleetwide shift to electrified long-haul freight trucking has not been explored. This study combines electric truck design scenarios, bottom-up truck weight modeling, vehicle energy modeling, large-scale truck traffic data, and simulation of likely operation and charging behaviors to estimate end-use energy consumption and location-specific hourly charging loads for a national fleet of long-haul electric trucks. Relative to a fleet of future diesel trucks, electrification would reduce direct end-use energy consumption by 0.9 × 10 18 J (0.9 quadrillion BTU), but electrification might increase life cycle energy consumption depending on the electricity source. The electricity required to charge long-haul electric trucks is equivalent to five percent of annual electricity consumption in the United States (US). The simulated truck charging loads peak during the day across the US grid regions, but the charging peaks’ exact timing is sensitive to when trucks are dispatched for operation. The load shapes suggest that electric trucks’ charging loads can coincide with peaks in solar power generation, and planning could enable on- or off-site integration between truck charging stations and renewable electricity generation.

Tong, Fan (ORCID:0000000346613956)↗

Performance evaluation of a wrapped around condenser for heat pump water heater applications

In this report, accurate performance evaluation of a wrapped-around condenser for heat pump water heaters (WHPWH) is critical since the COP of the system depends heavily on thermal stratification and condenser design. An analytical, quasi-steady state heat balance method has been developed to determine the optimal spacing between adjacent channels, tube diameter, tube shape, and total refrigerant charge amount for the condenser. The heat transfer rate is compared among three approaches: the refrigerant thermodynamic model, the condenser-wrap fin model, and the analytical natural convection model on the inside of the tank for the three regions based on the refrigerant phase (e.g., super-heated, saturated, or subcooled). The heat transfer rate was predicted by a combination of slug-plug and annular flow for a D-shaped helical tube. Experimental data were used as boundary conditions for validating the model. The rate of heat transfer based on tube shape and tank wall temperatures was compared by CFD analysis. Parametric analysis indicates a tradeoff between refrigerant mass, pressure drop, tube diameter, and tube length to maximize the heat transfer rate. The model suggests the saturated region length can be extended by 400%, and the condenser pressure drop can be reduced by 23% with an optimal spacing pattern.

42 ENGINEERING↗

Elastomeric nematic colloids, colloidal crystals and microstructures with complex topology

Control of physical behaviors of nematic colloids and colloidal crystals has been demonstrated by tuning particle shape, topology, chirality and surface charging. However, the capability of altering physical behaviors of such soft matter systems by changing particle shape and the ensuing responses to external stimuli has remained elusive. We fabricated genus-one nematic elastomeric colloidal ring-shaped particles and various microstructures using two-photon photopolymerization. Nematic ordering within both the nano-printed particle and the surrounding medium leads to anisotropic responses and actuation when heated. With the thermal control, elastomeric microstructures are capable of changing from genus-one to genus-zero surface topology. Using these particles as building blocks, we investigated elastomeric colloidal crystals immersed within a liquid crystal fluid, which exhibit crystallographic symmetry transformations. Furthermore, our findings may lead to colloidal crystals responsive to a large variety of external stimuli, including electric fields and light. Pre-designed response of elastomeric nematic colloids, including changes of colloidal surface topology and lattice symmetry, are of interest for both fundamental research and applications.

36 MATERIALS SCIENCE↗

Reduced chemical kinetic model for CH 4 -air non-premixed flames including excited and charged species

Electric fields can impact small laminar flames by changing their shape and overall behavior by acting on charged species produced in combustion. However, no reduced chemical kinetic model has been developed considering both major species and minor species related to flame characterization and flame behavior in the presence of an electric field. Here, this study presents a reduced chemical kinetic model for methane-air combustion which includes minor excited species (CH*and OH*) and charged species (H 3 O + , HCO + , C 2 H 3 O + , CH 5 O + , O$_{2}^{–}$, OH – , e – , CO$_{3}^{–}$, CHO$_{2}^{–}$, O – , CHO$_{3}^{–}$). The results employing the reduced chemistry model have been validated for a two-dimensional flame geometry by comparison with (i) detailed chemistry simulation results for species location and peak values, and (ii) experimental CH* chemiluminescence location, considering the self-repulsion of charges yet without externally applied electric field to the flame. This reduced chemical kinetic model, with 45 species and 216 reactions, shows a computational demand one-third that of employing its equivalent detailed chemistry (83 species and 394 reactions). The reduction is modest but significant considering that high fidelity is needed to capture the behavior of the chemi-ion and chemiluminescent species. Future works will involve the use of this model for simulations predicting flame behavior with applied electric field (i.e., field strength ≠0 kV/cm).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Search for medium effects using jets from bottom quarks in PbPb collisions at $\sqrt{^SNN}$ = 5.02 TeV

The first study of the shapes of jets arising from bottom (b) quarks in heavy ion collisions is presented. Jet shapes are studied using charged hadron constituents as a function of their radial distance from the jet axis. Lead-lead (PbPb) collision data at a nucleon-nucleon center-of-mass energy of $\sqrt{s_{NN}}$ = 5.02 TeV were recorded by the CMS detector at the LHC, with an integrated luminosity of 1.69 nb-1. Compared to proton-proton collisions, a redistribution of the energy in b jets to larger distances from the jet axis is observed in PbPb collisions. This medium-induced redistribution is found to be substantially larger for b jets than for inclusive jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Light-induced ferromagnetism in moiré superlattices

Many-body interactions between carriers lie at the heart of correlated physics. The ability to tune such interactions would allow the possibility to access and control complex electronic phase diagrams. Recently, two-dimensional moiré superlattices have emerged as a promising platform for quantum engineering such phenomena. The power of the moiré system lies in the high tunability of its physical parameters by adjusting the layer twist angle, electrical field, moiré carrier filling and interlayer coupling. In this work, we report that optical excitation can highly tune the spin–spin interactions between moiré-trapped carriers, resulting in ferromagnetic order in WS 2 /WSe 2 moiré superlattices. Near the filling factor of v = 1/3 (that is, one hole per three moiré unit cells), as the excitation power at the exciton resonance increases, a well-developed hysteresis loop emerges in the reflective magnetic circular dichroism signal as a function of magnetic field, a hallmark of ferromagnetism. The hysteresis loop persists down to charge neutrality, and its shape evolves as the moiré superlattice is gradually filled, indicating changes of magnetic ground state properties. The observed phenomenon points to a mechanism in which itinerant photoexcited excitons mediate exchange coupling between moiré-trapped holes. This exciton-mediated interaction can be of longer range than direct coupling between moiré-trapped holes, and thus magnetic order arises even in the dilute hole regime. This discovery adds a dynamic tuning knob to the rich many-body Hamiltonian of moiré quantum matter.

36 MATERIALS SCIENCE↗

JETSCAPE framework: p+p results

The JETSCAPE framework is a modular and versatile Monte Carlo software package for the simulation of high energy nuclear collisions. In this work we present a new tune of JETSCAPE, called PP19, and validate it by comparison to jet-based measurements in p + p collisions, including inclusive single jet cross sections, jet shape observables, fragmentation functions, charged hadron cross sections, and dijet mass cross sections. These observables in p+p collisions provide the baseline for their counterparts in nuclear collisions. Quantifying the level of agreement of JETSCAPE results with p+p data is thus necessary for meaningful applications of JETSCAPE to A+A collisions. The calculations use the JETSCAPE PP19 tune, defined in this paper, based on version 1.0 of the JETSCAPE framework. For the observables discussed in this work calculations using JETSCAPE PP19 agree with data over a wide range of collision energies at a level comparable to standard Monte Carlo codes. These results demonstrate the physics capabilities of the JETSCAPE framework and provide benchmarks for JETSCAPE users.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Evaluation of an event-driven 3FI ASIC for spectroscopic X-ray detection with synchrotron radiation

The novel design and evaluation on the NSLS-II beamline of the 3FI application-specific integrated circuit (ASIC) bump-bonded to a simple, planar, 2D segmented silicon sensor are presented. The ASIC was developed for full-field fluorescence spectral X-ray imaging (3FI). It is a small-scale prototype that features a square array of 32 × 32 pixels, and the size of the pixels is 100 µm × 100 µm. The ASIC was implemented in a 65 nm CMOS integrated circuit fabrication process. Each pixel incorporates a charge-sensitive amplifier, a shaping filter, a discriminator, a peak detector and a sample-and-hold circuit, allowing detection of events and storage of signal amplitudes. The system operates in a frameless event-driven readout mode, outputting analog values for threshold-triggered events, allowing high-speed multi-element X-ray fluorescence data acquisition. The 3FI ASIC achieves per-channel spectrometric performance at a power consumption of only 200 µW per pixel, with nearly all dissipation confined to the analog front-end. An energy resolution is measured at the level of 308 eV full width at half-maximum (FWHM) at 8.04 keV (Cu Kα), and 138 eV FWHM at 3.69 keV (Ca Kα). This per-pixel capability makes the prototype suitable for in situ trace element microanalysis in biological and environmental studies. Moreover, the frameless architecture of the detector is designed to address limitations of conventional X-ray fluorescence microscopy, which typically requires mechanical scanning, by enabling continuous high-throughput data acquisition in future full-field implementations.

47 OTHER INSTRUMENTATION↗