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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis

A complete understanding of enzyme mechanisms requires atomistic details of chemical reactions. Quantum-based molecular dynamics simulations (QMD) are a potential source of this information, but trade-offs between accuracy and computational cost have limited their use. We previously developed extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) methods that leverage a negligible compromise in accuracy to substantially decrease the cost of QMD simulations. Here, we develop a reactive QMD approach using the latest XL-BOMD formulation, which enables efficient simulations of highly reactive systems, and use it to investigate mechanisms of intermediate formation in isocyanide hydratase (ICH) catalysis. In QMD simulations, molecular analogs of ICH active site residues reacted with para-nitrophenyl isocyanide, forming a thioimidate. Analysis of simulated atomic configurational and charge dynamics revealed a pathway where protonation of the isocyanide carbon occurs prior to thioimidate formation and suggested a possible role of Asp17 as a proton donor in the early phase of ICH catalysis. To test whether the pathway seen using the reactive QMD approach might be relevant to ICH catalysis, we performed X-ray crystallography and pre-steady-state enzyme kinetics studies of wild-type and D17N mutant ICH. Both the structure and kinetics are sensitive to the D17N mutation in a manner that is consistent with the order of the reaction steps seen in the simulations. Mobile protons play essential roles in many enzymes, yet they are difficult to observe experimentally, making the ordering of proton-dependent steps ambiguous in many enzyme mechanisms. The ability to directly simulate model reactions for the design of experiments that provide information about enzyme mechanisms involving mobile protons demonstrates the significance of our reactive QMD approach and motivates further biological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Contribution of Proton-Donor pKa on Reactivity Profiles of [FeFe]-hydrogenases

The [FeFe]-hydrogenases are enzymes that catalyze the reversible activation of H 2 coupled to the reduction–oxidation of electron carriers. Members of the different taxonomic groups of [FeFe]-hydrogenases display a wide range of preference, or bias, for H 2 oxidation or H 2 production reactions, despite sharing a common catalytic cofactor, or H-cluster. Identifying the properties that control reactivity remains an active area of investigation, and models have emerged that include diversity in the catalytic site coordination environments and compositions of electron transfer chains. The kinetics of proton-coupled electron transfer at the H-cluster might be expected to be a point of control of reactivity. To test this hypothesis, systematic changes were made to the conserved cysteine residue that functions in proton exchange with the H-cluster in the three model enzymes: CaI, CpII, and CrHydA1. CaI and CpII both employ electron transfer accessory clusters but differ in bias, whereas CrHydA1 lacks accessory clusters having only the H-cluster. Changing from cysteine to either serine (more basic) or aspartate (more acidic) modifies the sidechain pKa and thus the barrier for the proton exchange step. The reaction rates for H 2 oxidation or H 2 evolution were surveyed and measured for model [FeFe]-hydrogenases, and the results show that the initial proton-transfer step in [FeFe]-hydrogenase is tightly coupled to the control of reactivity; a change from cysteine to more basic serine favored H 2 oxidation in all enzymes, whereas a change to more acidic aspartate caused a shift in preference toward H 2 evolution. Overall, the changes in reactivity profiles were profound, spanning 10 5 in ratio of the H 2 oxidation-to-H 2 evolution rates. The fact that the change in reactivity follows a common trend implies that the effect of changing the proton-transfer residue pKa may also be framed as an effect on the scaling relationship between the H-cluster di(thiolmethyl)amine (DTMA) ligand pKa and E m values of the H-cluster. Experimental observations that support this relationship, and how it relates to catalytic function in [FeFe]-hydrogenases, are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The NOvA Test Beam Program

NOvA is a long-baseline oscillation neutrino experiment designed to study and measure a wide range of important topics for neutrino physics such as the neutrino mixing parameters, the neutrino mass hierarchy, and CP violation in the lepton sector. The NOvA Test Beam experiment uses a scaled-down detector of 30 tons to analyze tagged beamline particles. A new tertiary beamline deployed at Fermilab can select and identify electrons, muons, pions, kaons and protons with momenta from 0.2 to 2 GeV/c. Using these data, the Test Beam program will provide NOvA with a better understanding of the largest systematic uncertainties impacting the analyses, including the detector response, calibration, and hadronic and electromagnetic energy resolution. The status and future plans for the NOvA Test beam program, along with preliminary results, are presented in these Proceedings.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Measurements of Lund subjet multiplicities in 13 TeV proton-proton collisions with the ATLAS detector

This Letter presents a differential cross-section measurement of Lund subjet multiplicities, suitable for testing current and future parton shower Monte Carlo algorithms. This measurement is made in dijet events in 140 fb -1 of $\sqrt{s}$ =13 TeV proton–proton collision data collected with the ATLAS detector at CERN's Large Hadron Collider. The data are unfolded to account for acceptance and detector-related effects, and are then compared with several Monte Carlo models and to recent resummed analytical calculations. The experimental precision achieved in the measurement allows tests of higher-order effects in QCD predictions. Most predictions fail to accurately describe the measured data, particularly at large values of jet transverse momentum accessible at the Large Hadron Collider, indicating the measurement's utility as an input to future parton shower developments and other studies probing fundamental properties of QCD and the production of hadronic final states up to the TeV-scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Validating pyORBIT for Modeling Beam Dynamics in the IOTA Ring

The Integrable Optics Test Accelerator (IOTA) ring is a new Fermilab facility dedicated to beam physics experiments, currently operating with 150 MeV electrons. Space charge effects are expected to be significant when it operates with 2.5 MeV protons. In this contribution, we present results of a suite of validation tests of PyORBIT, a PICstyle space charge code. Single particle dynamics of quasiintegrable optics using an octupole string in IOTA is compared with MADX, and shown to be in good agreement. Requirements for the convergence of space charge computations are systematically established and when possible, tests involving space charge are compared with theoretical predictions.

Li, Runze↗
DOE OSTI2021

Test of the universality of τ and μ lepton couplings in W-boson decays with the ATLAS detector

The standard model of particle physics encapsulates our best current understanding of physics at the smallest scales. A fundamental axiom of this theory is the universality of the couplings of the different generations of leptons to the electroweak gauge bosons. The measurement of the ratio of the decay rate of W bosons to τ leptons and muons, R ( τ/μ ), constitutes an important test of this axiom. Using 139 fb –1 of proton–proton collisions recorded with the ATLAS detector at a centre-of-mass energy of 13 TeV, we report a measurement of this quantity from di-leptonic $t\overline{t}$ events where the top quarks decay into a W boson and a bottom quark. We can distinguish muons originating from W bosons and those originating from an intermediate τ lepton through the muon transverse impact parameter and differences in the muon transverse momentum spectra. The measured value of R ( τ/μ ) is 0.992 ± 0.013 [± 0.007(stat) ± 0.011(syst)] and is in agreement with the hypothesis of universal lepton couplings as postulated in the standard model. This is the only such measurement from the Large Hadron Collider, so far, and obtains twice the precision of previous measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

How Selective Transport Layer Improves Efficiency and Durability of Proton Exchange Membrane Fuel Cells

In any electrochemical device, the separator or membrane allows specific ions to transport but blocks electrons and other chemical species, enabling the electrochemical energy to be harvested. However, small amounts of undesired species are known to permeate through the membrane, reducing overall system efficiency and lifetime. An emerging concept called the “Selective Transport Layer” preferentially allows only protons to pass through but reduces the permeance of other species by a meaningful degree. Here, in this study, we demonstrate that a 60 nm thick graphene oxide composite layer can be very effective in reducing gas and ion permeation, even for a gas as small as H 2 , while not noticeably increasing proton transport resistance. In electrode and membrane accelerated stability tests, we show that both electrode and membrane durability are improved by a factor of two. Microscopy and mathematic simulations confirm that the graphene oxide composite is effective in blocking transport of dissolved Pt 2+ . The improved durability and reduced H 2 fuel crossover are expected to substantially reduce initial and operating costs of the fuel cell system. How this technology may affect other membrane-based electrochemical devices is also discussed.

Ngo, Phuong Quynh [General Motors, Pontiac, MI (Un↗
DOE OSTI2025

Development of the detector array for photons, protons, and exotic residues

Accurate neutron capture predictions are needed in fundamental and applied science. Empirical models are constrained largely for stable nuclei, but predictions far from stability are needed. Neutron transfer in (d,p) reactions in inverse kinematics with rare isotope beams offer a means to access key aspects of the capture process. To this end, the detector array for photons, protons, and exotic residues (DAPPER) has been designed, built, tested, and used for measurement at Texas A&M University.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Public Reference Data for Megawatt-Scale Hydrogen Electrolysis - NLR Historical Wind

The U.S. Department of Energy and the National Laboratory of the Rockies (NLR) demonstrate hydrogen electrolysis from variable sources, hydrogen compression and storage, and hydrogen fuel cell power production using megawatt-scale equipment at NLR’s Flatirons Campus as part of the Advanced Research on Integrated Energy Systems (ARIES) initiative. This dataset represents part of that effort and is intended for academic, national laboratory, industrial, and other stakeholders to plan, design, and validate models of megawatt-scale hydrogen technologies and diverse energy infrastructure nationwide. These data provide a baseline for how existing hydrogen electrolysis technologies perform when coupled with various energy technologies. Future datasets will demonstrate how existing hydrogen fuel cell technologies can provide controllable, dispatchable, and variable power output for artificial intelligence (AI) data centers and other variable loads. This dataset entry describes hydrogen production by conducting a statistical analysis of historical wind data over a five-year period (2020-2025) from a single 1.5MW turbine manufactured by General Electric (GE) located at NLR’s Flatirons Campus, to generate an experimental test profile that was deployed on a 1.25-MW proton exchange membrane type MC250 electrolyzer system manufactured by Nel Hydrogen . [1] While the electrolyzer balance-of-plant supports up to 2.5 MW of electrolysis, NLR only has a single 1.25-MW electrolysis stack. The historical wind data provided several metrics, however, the analysis particularly focused on the measured power output by the wind turbine. The power output time series of data for each day was categorized by total energy generation and standard deviation, and the day that represented the highest combination of these two metrics was chosen – December 25th, 2022. This process was then repeated for a moving four-hour window within this day to identify the most statistically variable period. Finally, this four-hour period was scaled by 65% to match the 1.25 MW electrolyzer. The electrolysis system controls hydrogen production by varying DC current applied to the stack, from a maximum of 3000 A to a minimum safe operation of 300 A, or 10%. Because the current – voltage characteristic changes as the stack ages and efficiency degrades, the actual minimum safe operating power changes over time. The historical wind profiles were translated from power (kilowatts) to current (amperes) using a curve fit with calibration data and sent to the electrolyzer power supply at 1 Hz frequency. For more details on the statistical analysis process, see the presentation labeled “ Public Reference Data for Megawatt-Scale Hydrogen Electrolysis” provided with each data entry. These datasets report relevant hydrogen balance-of-plant and system data, all captured at 1 Hz, including hydrogen mass production measured with an Emerson Coriolis flow meter. Each .zip file represents a single wind turbine electrolysis experiment and is formatted as follows: {technology}_{scaling factor}-{electrolyzer ramp rate in amperes/second} For instance, “wind-GE1.5MW_0.65-400.zip” represents the hour-long experiment using historical data from the wind-GE1.5MW turbine, scaled to 65%, with the electrolyzer power supply set to a maximum ramp rate (gain and slew) of 400 A/s. Each .zip folder contains the following files: A .csv file containing raw data An .xlsx file explaining all the fields in the raw data. A .png plot showing the time series of hydrogen production, electrolysis power consumption, and wind power input. A PDF file detailing the historical wind data statistical analysis used to generate the wind profile. An experiment labeled “characterization_200.zip” demonstrates the MC250 electrolyzer steady-state response with 30-minute load steps for a total duration of 5 hours. Finally, a .csv file is provided with all simulated wind experiments combined into one dataset labeled "combined_historical_wind_experiments.csv". NLR also built an AI/machine-learning predictive model based on these datasets. The model ingests the electrolyzer current command in amperes, as well as various pressures and temperatures across the system, and predicts hydrogen output in kilograms per hour. The complete model can be found at https://huggingface.co/NatLabRockies/ptmelt-hydrogen-electrolysis [1] nelhydrogen.com/product/mc-series-electrolyser .

08 HYDROGEN↗
DOE OSTI2020

Image quality indicator and dechromator setup for static LANSCE proton radiography experiment

This document describes a static geometry consisting of a sphere of gold and Ti-6Al-4V alloy, along with an energy-loss matching dechromator composed of polycarbonate, to field with the X3 electromagnetic magnifying lens at LANSCE during the next beam cycle. This static configuration will allow us to: (1) characterize the system’s resolution at the material interface between the gold and titanium alloy, and test the image quality for fine features associated with the screws used to fasten the titanium alloy hemispheres; (2) tune our models of proton scattering and imaging for these materials; and (3) test a procedure to align the polycarbonate dechromator and the sphere within the proton beamline. The data will also be suitable for validation of the software options available for proton radiography simulations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Durability test of a flowing-water target for isotope harvesting

A high intensity proton irradiation was performed with the flowing-water isotope harvesting target at the University of Wisconsin-Madison Cyclotron Laboratory to measure the rate of degradation of the target shell during irradiation conditions. The beam reached an intensity of 34 µA by the end of the irradiation and covered an area of 0.7 cm 2 on the target. Radiolysis products, such as H 2 O 2 , H 2 , and O 2 , were measured in the bulk water of the system and found to be present at much lower levels than predicted by literature escape yields. Radionuclides formed in the target shell were measured in the system water as a radiotracer for target degradation. Using a simple, beam intensity dependent model, a corrosion rate of 1.5E-6 μm/(μA*s) was found to match the measured radiotracer activities at various points in the irradiation. Furthermore, this rate was used to extrapolate the lifetime of future isotope harvesting targets at the NSCL and FRIB, using the areal power density of different ion beams to scale the corrosion rate.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Inclusive-photon production and its dependence on photon isolation in $pp$ collisions at $\sqrt{s}$ = 13 TeV using 139 fb -1 of ATLAS data

Measurements of differential cross sections are presented for inclusive isolated-photon production in $pp$ collisions at a centre-of-mass energy of 13 TeV provided by the LHC and using 139 -1 fb of data recorded by the ATLAS experiment. The cross sections are measured as functions of the photon transverse energy in different regions of photon pseudorapidity. The photons are required to be isolated by means of a fixed-cone method with two different cone radii. The dependence of the inclusive-photon production on the photon isolation is investigated by measuring the fiducial cross sections as functions of the isolation-cone radius and the ratios of the differential cross sections with different radii in different regions of photon pseudorapidity. The results presented in this paper constitute an improvement with respect to those published by ATLAS earlier: the measurements are provided for different isolation radii and with a more granular segmentation in photon pseudorapidity that can be exploited in improving the determination of the proton parton distribution functions. These improvements provide a more in-depth test of the theoretical predictions. Next-to-leading-order QCD predictions from JETPHOX and SHERPA and next-to-next-to-leading-order QCD predictions from NNLOJET are compared to the measurements, using several parameterisations of the proton parton distribution functions. The measured cross sections are well described by the fixed-order QCD predictions within the experimental and theoretical uncertainties in most of the investigated phase-space region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The Complete α 8 m Contributions to the 1s Lamb Shift in Hydrogen

Precision studies of simple atoms, such as hydrogen, play an essential role in tests of bound-state QED and determining fundamental constants, such as the Rydberg constant and the proton charge radius. One of the QED predictions is for the Lamb shift of hydrogenic energy levels and, in particular, of the ground state. Here, the value of the 1s Lamb shift in hydrogen and deuterium is required for an accurate determination of the Rydberg constant and the proton charge radius utilizing data from high-resolution spectroscopy of hydrogen and deuterium atoms, as well as for precision tests of bound-state QED. The dominant QED contribution to the uncertainty is due to the α 8 m external-field contributions. We discuss here our recent results on the two- and three-loop contributions, which essentially reduce the theoretical uncertainty. Combined with recent calculations of Laporta on the slope of the Dirac form factor in the three-loop level, our results allow for completion of calculations of α 8 m contributions to the Lamb shift of the ground state in the hydrogen atom.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Differential cross-section measurements for the electroweak production of dijets in association with a Z boson in proton–proton collisions at ATLAS

Differential cross-section measurements are presented for the electroweak production of two jets in association with a Z boson. These measurements are sensitive to the vector-boson fusion production mechanism and provide a fundamental test of the gauge structure of the Standard Model. The analysis is performed using proton–proton collision data collected by ATLAS at √s=13 TeV and with an integrated luminosity of 139 fb -1 . The differential cross-sections are measured in the Z→ℓ + ℓ - decay channel (ℓ=e,μ) as a function of four observables: the dijet invariant mass, the rapidity interval spanned by the two jets, the signed azimuthal angle between the two jets, and the transverse momentum of the dilepton pair. The data are corrected for the effects of detector inefficiency and resolution and are sufficiently precise to distinguish between different state-of-the-art theoretical predictions calculated using Powheg+Pythia8, Herwig7+Vbfnlo and Sherpa 2.2. The differential cross-sections are used to search for anomalous weak-boson self-interactions using a dimension-six effective field theory. The measurement of the signed azimuthal angle between the two jets is found to be particularly sensitive to the interference between the Standard Model and dimension-six scattering amplitudes and provides a direct test of charge-conjugation and parity invariance in the weak-boson self-interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Longitudinal double helicity asymmetry $A_{LL}$ from direct photon, jet and charged pion production in polarized $\vec{p}+\vec{p}$ collisions

Understanding the proton spin composition from the quarks and gluons spin polarization and their motion is important to test various kinds of sum rules and nonperturbative properties of hadrons. At the Relativistic Heavy Ion Collider (RHIC), we collide longitudinally polarized proton beams and measure the double helicity asymmetry A_{LL} A L L , which is an important physical quantity for extracting the polarized parton distribution functions (PDFs) of the proton. Direct photon, jet and charged pion production are good channels to probe the gluon spin polarization inside the proton, with the ability to probe also the sign of the gluon spin. Direct photon production is the theoretically ``cleanest’’ channel, with little fragmentation contribution, but limited by statistics. On the other hand, jet and charged pion production have more statistics, but include more hard processes and hadronization effects. I will present the recent measurements of direct photon, jet and charged pion A_{LL} A L L s at PHENIX and show their complementary roles in extracting the gluon spin.

Ji, Zhongling↗
DOE OSTI2021

Vector bosons and jets in proton collisions

Events with vector bosons produced in association with jets have been extensively studied at hadron colliders and provide high-accuracy tests of the standard model. A good understanding of these processes is of paramount importance for precision Higgs physics, as well as for searches for new physics. In particular, associated production of γ, W, or Z bosons with light-flavor and heavy-flavor jets is a powerful tool for testing perturbative QCD calculations, Monte Carlo event generators, and can also constrain the parametrizations used to describe the parton content of the proton. Furthermore, events with a W or Z boson produced with two well-separated jets can be used to distinguish between electroweak and strong production mechanisms, and to set limits on contributions of physics beyond the standard model. This review summarizes the historical theoretical developments and the state-of-the-art in the modeling of vector-boson-plus-jet physics while focusing on experimental results by the LHC collaborations in run 1 and run 2 and including comparisons with recent measurements at the Tevatron.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Optimization and characterization of a silicon photomultiplier-based ZnS(Ag) proton recoil fast neutron detector for nuclear fuel performance monitoring at TREAT

The restart of the Transient Reactor Test Facility (TREAT) at Idaho National Laboratory and consequent refurbishment of the Fuel Motion Monitoring System (FMMS), or Hodoscope, offers the opportunity to upgrade the detector system used for neutron imaging. Silicon photomultipliers (SiPMs) are a viable option for updating the Hodoscope to yield improved fuel monitoring capability. The Hodoscope uses ZnS(Ag) proton recoil scintillators (PRS) that provide good gamma-ray suppression and discrimination. Previous work showed that the Hamamatsu S13360-6075CS SiPM offers the best neutron detection and gamma-ray discrimination capability with the ZnS PRS. This work optimizes a SiPM-based detector and develops a PRS prototype for testing. Specifically, possible overvoltages for use are determined by confirming steady operation over extended measurement times. In addition, various SiPM-circuit implementations are tested to optimize the detector according to desired properties, and ultimately a PRS prototype is developed with modifiable components for versatile testing. Measurements of the neutron detection efficiency and gamma-ray rejection efficiency of SiPM-based PRS detectors and a reference PMT-based detector are also carried out. Neutron detection efficiency ranges between 1-2%, and detected gamma-ray rejection efficiency is on the order of 10 -7 . In conclusion, use of a low-pass filter only or a low-pass filter and 50-ω shunt resistor is recommended for the SiPM-based detector, and both configurations demonstrate improved performance over the PMT-based detector.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗