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Results for “charge selectivity”

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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Imaging Three-Dimensional Molecular Structure and Dynamics with Multiparticle Covariance and Cumulant Coulomb Explosion Analysis

Coulomb explosion imaging (CEI) provides a direct means of imaging molecular geometry by correlating fragment ion momenta following the fragmentation of a molecular polycation. Here, we demonstrate the use of three-body covariance and four-body cumulant analysis to extract three-dimensional (3D) structural information from the X-ray-induced Coulomb explosion of tert-butyl iodide (C4H9I). Site-selective ionization at the iodine 4d edge with intense femtosecond soft X-ray pulses from an X-ray free-electron laser (XFEL) enables rapid charge buildup and molecular breakup. By correlating ionic fragments in the molecular frame, we isolate complete dissociation channels and reveal subtle structural changes, such as umbrella-type motion of the branched alkyl chain, during the ionization process. Comparison with point-charge simulations of the Coulomb explosion shows close agreement, validating the approach. Furthermore, these results establish covariance/cumulant mapping as a powerful strategy for imaging complex three-dimensional molecular structures and point the way toward time-resolved CEI using both XFEL and tabletop sources for capturing ultrafast structural dynamics.

Imaging↗
DOE OSTI2026

Thermally Stable Co@C3N4 Single-Atom Catalysts for CO Oxidation: Atomic-Level Insights into Structure and Activity

Single Co atoms supported on C3N4 (Co@C3N4) have demonstrated high activity and selectivity in photocatalysis. However, the investigation of structure–function relationships and reaction mechanisms under photocatalytic conditions is very challenging due to the complex conditions of light absorption, charge transfer, and catalysis. In this study, we employed thermal CO oxidation as a prototypical probe reaction to benchmark the intrinsic catalytic performance and track the active-site evolution of Co@C3N4. Single Co atoms were identified and shown to be the catalytically active sites for CO oxidation based on control experiments and isotope-labeling experiments. The Co sites remained atomically dispersed before, during, and after the reaction with temperatures up to 400 °C, as established by in situ X-ray absorption fine structure (XAFS) combined with density functional theory (DFT), FDMNES simulations, and dynamic-time-warping (DTW)-assisted X-ray absorption near edge structure (XANES) matching. Together with theoretical calculations, the integrated analysis reveals a stable coordination environment under reaction conditions, which correlates with sustained activity, establishing Co@C3N4 single-atom catalysts as thermally stable CO oxidation catalysts. Beyond these findings, the current study provides a workflow for unambiguously assigning active sites in Co@C3N4 for thermal CO oxidation. This workflow will aid the understanding of their behavior in photocatalysis in the future, where light-driven dynamics obscure direct structure–function links. Notably, this study provides fundamental insights for the rational design of robust single-atom catalysts and a foundation for the broader application of Co@C3N4 catalysts in oxidation reactions.

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

Tailoring MoS 2 for Small-Molecule Electroreduction: The Role of Metal Doping and Heterostructures

The electrification of chemical transformations central to sustainable fuel production and waste valorization, such as overall water splitting (OWS), hydrogen evolution reaction (HER), and electrochemical reduction of CO 2 (CO 2 R), presents a powerful opportunity to advance carbon-neutral energy technologies. Transition metal dichalcogenides (TMDs), particularly MoS 2 , have emerged as promising electrocatalyst candidates, owing to their abundance, tunable active sites, and defect-rich structures. This review highlights recent progress in leveraging metal doping and heterostructure engineering of MoS 2 to enhance the electrocatalytic activity and selectivity. By compiling insights from experimental studies and density functional theory (DFT) predictions, we examine how defect creation, electronic structure modification, and interface design contribute to improved charge transport and catalytic efficiency. Particular emphasis is placed on rational design principles, synthetic strategies, and operando characterization methods that provide a pathway to understanding and optimizing MoS 2 -based materials. We also discuss the challenges of stability, mechanistic ambiguity, and scaling while outlining opportunities to bridge theory and experiment. Collectively, this review underscores how defect and heterostructure engineering of MoS 2 can accelerate the development of efficient, sustainable electrocatalysts for both fuel generation and waste-to-value generation.

CO2 reduction↗
DOE OSTI2021

Photorefraction-induced Bragg scattering in cryogenic lithium niobate ring resonators

We report intracavity Bragg scattering induced by the photorefractive (PR) effect in high-Q lithium niobate ring resonators at cryogenic temperatures. We show that when a cavity mode is strongly excited, the PR effect imprints a long-lived periodic space-charge field. This residual field in turn creates a refractive index modulation pattern that dramatically enhances the back scattering of an incoming probe light, and results in selective and reconfigurable mode splittings. This PR-induced Bragg scattering effect, despite being undesired for many applications, could be utilized to enable optically programmable photonic components.

42 ENGINEERING↗
DOE OSTI2025

Towards a 𝜈 𝜇 CC 1𝜇 + 1p exc. cross section measurement at the NOvA Near Detector

In the recent past, the NOvA near detector has been used to perform several neutrino-matter cross section measurements as a function of final state muon or electron kinematics around $E_\nu = 2$ GeV. In this talk, I show how the muon neutrino charged-current measurement in particular can be extended into a more exclusive region of phase space in order to probe nuclear effects. This can be done by selecting a final state with 1$\mu$, 1 proton, and nothing else, and measuring the cross section in terms of transverse kinematic imbalance (TKI) variables. The measurement I describe here would also be sensitive to quasi-elastic (QEL), two-particle two-hole (2p2h), and resonant (RES) neutrino interactions. Currently, I am optimizing the selection cuts for this analysis and developing a proton momentum estimator, which is necessary for reconstructing the TKI variables.

Weber, Colin [Minnesota U.]↗
NASA NTRS1975

Feasibility of an advanced thrust termination assembly for a solid propellant rocket motor

A total of 68 quench tests were conducted in a vented bomb assembly (VBA). Designed to simulate full-scale motor operating conditions, this laboratory apparatus uses a 2-inch-diameter, end-burning propellant charge and an insulated disc of consolidated hydrated aluminum sulfate along with the explosive charge necessary to disperse the salt and inject it onto the burning surface. The VBA was constructed to permit variation of motor design parameters of interest; i.e., weight of salt per unit burning surface area, weight of explosive per unit weight of salt, distance from salt surface to burning surface, incidence angle of salt injection, chamber pressure, and burn time. Completely satisfactory salt quenching, without re-ignition, occurred in only two VBA tests. These were accomplished with a quench charge ratio (QCR) of 0.023 lb salt per square inch of burning surface at dispersing charge ratios (DCR) of 13 and 28 lb of salt per lb of explosive. Candidate materials for insulating salt charges from the rocket combustion environment were evaluated in firings of 5-inch-diameter, uncured end-burner motors. A pressed, alumina ceramic fiber material was selected for further evaluation and use in the final demonstration motor.

Source record↗
NASA NTRS1977

Space radiation resistant transparent polymeric materials

A literature search in the field of ultraviolet and charged particle irradiation of polymers was utilized in an experimental program aimed at the development of radiation stable materials for space applications. The rationale utilized for material selection and the synthesis, characterization and testing performed on several selected materials is described. Among the materials tested for ultraviolet stability in vacuum were: polyethyleneoxide, polyvinylnaphthalene, and the amino resin synthesized by the condensation of o-hydroxybenzoguanamine with formaldehyde. Particularly interesting was the radiation behavior of poly(ethyleneoxide), irradiation did not cause degradation of optical properties but rather an improvement in transparency as indicated by a decrease in solar absorptance with increasing exposure time.

Giori, C.↗
NASA NTRS2003

Laboratory Measurements of Optical Properties of Micron Size Individual Dust Grains

A laboratory program is being developed at NASA Marshall Space Flight Center for experimental determination of the optical and physical properties individual dust grains in simulated astrophysical environments. The experimental setup is based on an electrodynamic balance that permits levitation of single 0.1 - 10 micron radii dust grains in a cavity evacuated to pressures of approx. 10(exp -6) torr. The experimental apparatus is equipped with observational ports for measurements in the UV, visible, and infrared spectral regions. A cryogenic facility for cooling the particles to temperature of approx. 10-50K is being installed. The current and the planned measurements include: dust charging processes, photoelectric emissions and yields with UV irradiation, radiation pressure measurements, infrared absorption and scattering properties, and condensation processes, involving the analogs of cosmic dust grains. Selected results based on photoemissions, radiation pressure, and other laboratory measurements will be presented.

Abbas, M. M.↗
NASA NTRS2003

Thermodynamic Modeling of the YO(l.5)-ZrO2 System

The YO1.5-ZrO2 system consists of five solid solutions, one liquid solution, and one intermediate compound. A thermodynamic description of this system is developed, which allows calculation of the phase diagram and thermodynamic properties. Two different solution models are used-a neutral species model with YO1.5 and ZrO2 as the components and a charged species model with Y(+3), Zr(+4), O(-2), and vacancies as components. For each model, regular and sub-regular solution parameters are derived fiom selected equilibrium phase and thermodynamic data.

Jacobson, Nathan S.↗
NASA NTRSDate not supplied

L2-Charged Particle Environment (L2-CPE)Low Energy Radiation Fluence Model

The L2 Charged Particle Environment (L2-CPE) model provides estimates of number flux and fluence for the low energy electron, proton, and alpha particle populations in the near Earth solar wind and the Earth’s distant magnetosheath and magnetotail. The model is an engineering tool for specifying radiation environments over an energy range from a few eV to a few MeV of importance to surface dose and radiation damage to thin space exposed materials and is intended for use in space system design applications. Mission fluences are obtained by simulating a spacecraft flight trajectory through time-dependent bow shock and magnetopause boundaries with dimensions and orientations driven by solar wind parameters. Monte Carlo sampling of flux environments within individual plasma regimes and/or fluence accumulated along a fight trajectory through multiple regimes is used to determine statistical variations (means and extremes) of the differential number flux and fluence environments for each of the three charged particle species. Model output is differential (in energy) number fluence and flux for the three particle species in units of particles/cm2-keV and particles/cm2-sec-keV, respectively. Users can select the energy range of interest but the current version of the code (L2-CPE Version 1.4.2d) is limited to an energy range of 1 eV to 10 MeV. Flux is integrated over angle to give flux and fluence to surfaces in the ±XGSE, ±YGSE, and/or ±ZGSE directions. Figure 1 shows the opening screen from the L2-CPE graphical user interface (GUI) with options for flux, fluence, plotting model output. The flux scene generate is not currently implemented in the GUI.

Joseph I Minow↗
DOE OSTI2021

Search for charged Higgs bosons produced in vector boson fusion processes and decaying into vector boson pairs in proton–proton collisions at $\sqrt{s} = 13\,{\text {TeV}} $

A search for charged Higgs bosons produced in vector boson fusion processes and decaying into vector bosons, using proton–proton collisions at √s = 13 TeV at the LHC, is reported. The data sample corresponds to an integrated luminosity of 137 fb -1 collected with the CMS detector. Events are selected by requiring two or three electrons or muons, moderate missing transverse momentum, and two jets with a large rapidity separation and a large dijet mass. No excess of events with respect to the standard model background predictions is observed. Model independent upper limits at 95% confidence level are reported on the product of the cross section and branching fraction for vector boson fusion production of charged Higgs bosons as a function of mass, from 200 to 3000GeV. The results are interpreted in the context of the Georgi–Machacek model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Secondary structure determines electron transport in peptides

Proteins play a key role in biological electron transport, but the structure–function relationships governing the electronic properties of peptides are not fully understood. Despite recent progress, understanding the link between peptide conformational flexibility, hierarchical structures, and electron transport pathways has been challenging. Here, we use single-molecule experiments, molecular dynamics (MD) simulations, nonequilibrium Green’s function-density functional theory (NEGF-DFT), and unsupervised machine learning to understand the role of secondary structure on electron transport in peptides. Our results reveal a two-state molecular conductance behavior for peptides across several different amino acid sequences. MD simulations and Gaussian mixture modeling are used to show that this two-state molecular conductance behavior arises due to the conformational flexibility of peptide backbones, with a high-conductance state arising due to a more defined secondary structure (beta turn or 3 10 helices) and a low-conductance state occurring for extended peptide structures. These results highlight the importance of helical conformations on electron transport in peptides. Conformer selection for the peptide structures is rationalized using principal component analysis of intramolecular hydrogen bonding distances along peptide backbones. Molecular conformations from MD simulations are used to model charge transport in NEGF-DFT calculations, and the results are in reasonable qualitative agreement with experiments. Projected density of states calculations and molecular orbital visualizations are further used to understand the role of amino acid side chains on transport. Overall, our results show that secondary structure plays a key role in electron transport in peptides, which provides broad avenues for understanding the electronic properties of proteins.

Science & Technology - Other Topics↗
DOE OSTI2025

First Constraints on General Neutrino Interactions Based on KATRIN Data

The precision measurement of the tritium β-decay spectrum performed by the KATRIN experiment provides a unique way to search for general neutrino interactions (GNIs). All theoretically allowed GNI terms at dimension 6 involving neutrinos are incorporated into a low-energy effective field theory, and can be identified by specific signatures in the measured tritium β spectrum. In this Letter an effective description of the impact of GNIs on the β spectrum is formulated and the first constraints on the effective GNI parameters are derived based on the 4 ×10 6 electrons collected in the second measurement campaign of KATRIN in 2019. In addition, constraints on selected types of interactions are investigated, thereby exploring the potential of KATRIN to search for more specific new physics cases, including a right-handed W boson, a charged Higgs boson, or leptoquarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Case Study: NREL Campus Chilled Water Storage Potential: Benchmark Datasets Development and Applications, Task 4 - Use Case Demonstration

The Benchmark Datasets Development and Applications project is a three-year collaboration between the National Renewable Energy Laboratory (NREL), Oak Ridge National Laboratory, Pacific Northwest National Laboratory, and Lawrence Berkeley National Laboratory. The project seeks to collect and curate high-resolution, well-calibrated time series of building operational and indoor/outdoor environmental data, which are crucial to understanding and optimizing building energy efficiency performance and demand flexibility capabilities as well as benchmarking energy algorithms. Project outcomes include approximately twelve high-fidelity building datasets, enhanced data representation tools, and four case studies to illustrate example applications. The goal of these case studies is to define and execute analyses that demonstrate how one or more datasets collected through this project can address a data gap or challenge historically faced by building stakeholders. This technical paper summarizes the findings of one of these case studies, in which we studied the operational efficiencies of the central cooling system at NREL. We looked at three years of data from the three chillers in the Field Test Laboratory Building (FTLB), from 2019 to 2021, to compare equipment operation and demand throughout the time period. Our analysis indicates that all three chillers are operating at or below the optimal loading conditions for most of the operation time, and thus there was no efficiency drop due to loading of the chillers at full capacity. Our recommendation is that no chiller capacity increase is needed; instead, the central plant could benefit from adopting advanced control logics for optimal sequencing of chillers during part load operations. Analysis of adding chilled water thermal storage to the central plant indicated 34% savings in demand cost and 24.5% savings in total cost (energy consumption and demand charge cost). The payback period is estimated to be 11-22 years with an assumed TES cost of $\$$100-$200 per ton. This case study shows how a selected dataset is used to solve a practical building problem - learning the operational status of its components, analyzing the effectiveness of a proposed new technique, and aiding decision-making for the building operations and maintenance team.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Low-Flow Marine Hydrokinetic Turbine for Small Autonomous Unmanned Mobile Recharge Stations

A prototype low-flow marine current turbine for deployment from a small unmanned mobile floating platform has been developed for autonomously seeking and harnessing tidal/coastal currents. The support platform is an unmanned surface vehicle (USV), in the form of a catamaran with two electric outboard motors and with capabilities for autonomous navigation. The USV utilized is a WAM-V 16 vehicle that has been developed separately with support from the Office of Naval Research (ONR) [1]. The marine current turbine is based on a freestream waterwheel (FSWW), also known as an undershot waterwheel (FSWW), mounted on the stern of the USV. The concept of operation involves the USV autonomously navigating to a designated marine current resource. Upon arrival, the USV anchors itself, aligns with the current, and deploys the FSWW turbine using a custom cable-lift mechanism. The turbine harnesses the local current, and an onboard power-take-off (PTO) device converts the mechanical energy into electricity, which is stored in an onboard battery bank. When energy harvesting is completed, the turbine and the anchor are retrieved and the USV navigates to a selected location. These unmanned at-sea platforms can provide power to other unmanned maritime systems. Specifically, in this project, the power generated onboard can be used to charge aerial drones via a custom flight deck that has been developed for the USV. The recharging capabilities offered by a fleet of such strategically placed recharging stations can significantly benefit aerial drones operating in the maritime domain by eliminating the need to travel back and forth to land or ship based charging stations. The project has resulted in the development of subcomponents, including the FSWW turbine, a novel PTO, an automated anchoring system for the USV, an automated turbine deployment system, and a flight deck with capabilities onboard the USV for landing, direct-contact charging and takeoff of aerial drones. The design and development of these subsystems have culminated in the overall prototype marine hydrokinetic platform (MHK Platform, Fig. 1). Comprehensive lab and field testing have been conducted to validate the functionality and performance of the platform and its components. The project demonstrates the potential for autonomous, unmanned systems to harness renewable energy from marine currents, and provide sustainable power solutions for maritime applications such as coastal surveillance and environmental monitoring; shoreline mapping; search and rescue; oceanographic research; inspection and maintenance of offshore energy installations like wind turbines and oil rigs; oil spill response; maritime disaster response; and aerial surveys, as well as facilitation of data transfer drones and shore stations.

16 TIDAL AND WAVE POWER↗
NASA NTRS1983

Evaluation of spacecraft materials and processes for optical degradation potential

A Wide Field Planetary Camera instrument with wide wavelength sensitive Charged Coupled Device detectors has been designed and built for employment in space. The contamination potential of the spacecraft hardware is determined by the outgassing characteristics of the selected materials and the effect of the performed processing procedures. An investigation was conducted to provide for more selective material screening with respect to contamination potential and to develop an optical effects data base. In the investigation, a series of thermogravimetric, residual gas, Micro-Volatile Condensible Material (VCM), and Vacuum Optical Degradation tests were performed. The results of the Micro-VCM testing of four epoxy adhesive systems are presented in tables.

Odonnell, T.↗
NASA NTRS1992

Recent results from studies of electron beam phenomena in space plasmas

The paper examines selected results from experiments, performed in 1980s, involving the ejection of beams of electrons from spacecraft. Special attention is given to the basic processes associated with the spacecraft charging, passive current collection, beam-atmosphere interactions, beam-plasma interactions, and neutral gas emission. Consideration is also given to future experiments on active electron beam ejections in space.

Neubert, Torsten↗
NASA NTRS1994

Effects of isotope selection on solution convergence in HZE transport

A fragmenting iron ion produces hundreds of isotopes during nuclear reactions. These isotopes are represented in the solution of the transport problem. A reduced set of isotopes is selected to minimize the computational burden but introduces error in the final result. A minimum list of 122 isotopes is required for adequate representation of the mass and charge distributions of the secondary radiation fields. A reduced set of 80 isotopes is sufficient to represent the charge distribution alone and represents reasonably well the linear energy transfer properties of the iron beam. Because iron fragmentation produces nearly every isotope lighter than iron, the resulting 122-isotope list should be adequate for ion beams with charges equal to or less than 26.

Kim, Myung-Hee Y.↗