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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multiscale Nuclear-Electronic Orbital Quantum Dynamics in Complex Environments

Many renewable energy conversion processes rely on the movement of protons as well as electrons through either electrocatalysis or photoexcitation. The simulation of such processes requires a quantum mechanical description of coupled nuclear-electronic dynamics in a solvent or heterogeneous chemical environment. The overall objective of this project is the development of theoretical and computational capabilities for simulating nuclear-electronic quantum dynamics in complex environments and the creation of high-performance, open-source software. This multiscale framework will enable simulations of the real-time dynamics of nonequilibrium excited state proton-coupled electron transfer, quantum decoherence, vibronic energy transfer, and ultrafast radiolysis, as well as their associated time-resolved multidimensional spectroscopies. An important outcome of this project will be a sustainable, reusable, and interoperable open-source software ecosystem. This software will be designed for emerging exascale and future national leadership computers. Another key outcome will be a multiscale quantum dynamics method and software enabling simulations of nonequilibrium nuclear-electronic quantum dynamics in complex environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Isotopic and vibrational-level dependence of H 2 dissociation by electron impact

The low-energy electron-impact dissociation of molecular hydrogen has been a source of disagreement between various calculations and measurements for decades. Excitation of the ground state of H 2 into the dissociative b 3 $Σ$$$^{+}_{u}$ state is now well understood, with the most recent measurements being in excellent agreement with the molecular convergent close-coupling (MCCC) calculations of both integral and differential cross sections [Zawadzki et al., Phys. Rev. A 98, 062704 (2018)]. However, in the absence of similar measurements for vibrationally excited or isotopically substituted H 2 , cross sections for dissociation of these species must be determined by theory alone. We have identified large discrepancies between MCCC calculations and the recommended R-matrix cross sections for dissociation of vibrationally excited H 2 , D 2 , T 2 , HD, HT, and DT [Trevisan et al., Plasma Phys. Contr. Fusion 44 1263 (2002); Plasma Phys. Contr. Fusion 44, 2217 (2002)], with disagreement in both the isotope effect and dependence on initial vibrational level. Furthermore, we investigate the source of the discrepancies, and discuss the consequences for plasma models, which have incorporated the previously recommended data.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Understanding extraction limits of plasma cathodes with experiment and simulation

The project is focused on computations for enhanced ionization near the exit orifice of a plasma cathode and how the cathode extraction electrode geometry and stray magnetic field structure influence available extractable current. The computational effort will take place at the Princeton Collaborative Research Laboratory (PCRF). The specific modeling platform to be utilized from PCRF is the electrostatic direct implicit particle in cell (EDIPIC) code. EDIPIC will be used to study ionization processes in the electron extraction region of the cathode. The control of electron energy is a key aspect to minimizing power losses in the plasma. Exiting electrons ionize gas leaving the orifice and in the process produce the dense plasma from which large amounts of current can be extracted. Project activities include studying processes that determine the energy distribution of the exiting electrons thus providing insight into how to optimize the source. The model will be validated and developed using experimental measurements as warranted. The familiarity and expertise of the team at PPPL with this type of plasma and the challenges posed greatly enhances the likelihood of gaining insight into the extraction sheath under the duration of the proposed activity. The effort is expected to shed a great deal of insight into electron extraction processes and pathways for optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Photo-induced structural dynamics of o -nitrophenol by ultrafast electron diffraction

The photo-induced dynamics of o-nitrophenol, particularly its photolysis, has garnered significant scientific interest as a potential source of nitrous acid in the atmosphere. Although the photolysis products and preceding photo-induced electronic structure dynamics have been investigated extensively, the nuclear dynamics accompanying the non-radiative relaxation of o-nitrophenol on the ultrafast timescale, which include an intramolecular proton transfer step, have not been experimentally resolved. Herein, we present a direct observation of the ultrafast nuclear motions mediating photo-relaxation using ultrafast electron diffraction. Here, this work spatiotemporally resolves the loss of planarity which enables access to a conical intersection between the first excited state and the ground state after the proton transfer step, on the femtosecond timescale and with sub-Angstrom resolution. Our observations, supported by ab initio multiple spawning simulations, provide new insights into the proton transfer mediated relaxation mechanism in o-nitrophenol.

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

Modeling of the cold electron plasma density for radiation belt physics

This review focusses strictly on existing plasma density models, including ionospheric source models, empirical density models, physics-based and machine-learning density models. This review is framed in the context of radiation belt physics and space weather codes. The review is limited to the most commonly used models or to models recently developed and promising. A great variety of conditions is considered such as the magnetic local time variation, geomagnetic conditions, ionospheric source regions, radial and latitudinal dependence, and collisional vs. collisionless conditions. These models can serve to complement satellite observations of the electron plasma density when data are lacking, are for most of them commonly used in radiation belt physics simulations and can improve our understanding of the plasmasphere dynamics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Perspective of a Dual Energy Electron Storage Ring Cooler for a Hadron Beam Cooling

A dual energy electron storage ring cooler was proposed and explored to maintain a good hadron beam quality against intra-beam scattering and all heating sources in a collider. The unique configuration of this concept is that electron beam in the low energy section extracts heat away from the hadron beam through Coulomb interaction while electron beam in the high energy section releases heat through its intrinsic synchrotron radiation damping. The early design employs a magnetized electron beam for achieving a high cooling efficiency. Recently, a non-magnetized cooling electron beam was explored in this dual energy cooler. It could meet the same cooling requirements while lowering the risks. This paper presents study results on design and optimization of a dual energy storage ring cooler and describes the trade-offs between using magnetized and non-magnetized cooling for this approach.

Lin, Fanglei↗
DOE OSTI2019

Charge Movement and Structural Changes in the Gas-Phase Unfolding of Multimeric Protein Complexes Captured by Native Top-Down Mass Spectrometry

The extent to which noncovalent protein complexes retain native structure in the gas phase is highly dependent on experimental conditions. Energetic collisions with background gas can cause structural changes ranging from unfolding to subunit dissociation. Additionally, recent studies have highlighted the role of charge in such structural changes, but the mechanism is not completely understood. In this study, native top down (native TD) mass spectrometry was used to probe gas-phase structural changes of alcohol dehydrogenase (ADH, 4mer) under varying degrees of in-source activation. Changes in covalent backbone fragments produced by electron capture dissociation (ECD) or 193 nm ultraviolet photodissociation (UVPD) were correlated to structural changes of the ADH 4mer. ECD fragments indicated unfolding started at the N-terminus, and the charge states of UVPD fragments enabled monitoring of charge migration to the unfolded regions. Interestingly, UVPD fragments also indicated that the charge at the “unfolding” N-terminus of ADH decreased at high in-source activation energies after the initial increase. We proposed a possible “refolding-after-unfolding” mechanism, as further supported by monitoring hydrogen elimination from radical a-ions produced by UVPD at the N-terminus of ADH. However, “refolding-after-unfolding” with increasing in-source activation was not observed for charge-reduced ADH, which likely adopted compact structures that are resistant to both charge migration and unfolding. Combined, these results support a charge-directed unfolding mechanism for protein complexes. Overall, an experimental framework was outlined for utilizing native TD to generate structure-informative mass spectral signatures for protein complexes that complement other structure characterization techniques, such as ion mobility spectrometry and computational modeling.

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

Top-Down Fabrication of Atomic Patterns in Twisted Bilayer Graphene

Atomic-scale engineering typically involves bottom-up approaches, leveraging parameters such as temperature, partial pressures, and chemical affinity to promote spontaneous arrangement of atoms. These parameters are applied globally, resulting in atomic-scale features scattered probabilistically throughout the material. In a top-down approach, different regions of the material are exposed to different parameters, resulting in structural changes varying on the scale of the resolution. In this work, the application of global and local parameters is combined in an aberration-corrected scanning transmission electron microscope (STEM) to demonstrate atomic-scale precision patterning of atoms in twisted bilayer graphene. The focused electron beam is used to define attachment points for foreign atoms through the controlled ejection of carbon atoms from the graphene lattice. The sample environment is staged with nearby source materials such that the sample temperature can induce migration of the source atoms across the sample surface. Under these conditions, the electron-beam (top-down) enables carbon atoms in the graphene to be replaced spontaneously by diffusing adatoms (bottom-up). Using image-based feedback control, arbitrary patterns of atoms and atom clusters are attached to the twisted bilayer graphene with limited human interaction. Finally, the role of substrate temperature on adatom and vacancy diffusion is explored by first-principles simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Precision measurement of 65 Zn electron-capture decays with the KDK coincidence setup

65 Zn is a common calibration source, moreover used as a radioactive tracer in medical and biological studies. In many cases, γ-spectroscopy is a preferred method of 65 Zn standardization, which relies directly on the branching ratio of Jπ( 65 Zn) = 5/2- → Jπ( 65 Cu) = 5/2 - via electron capture (EC*). We measure the relative intensity of this branch to that proceeding directly to the ground state (EC 0 ) using a novel coincidence technique, finding I EC 0/IEC* = 0.9684 ± 0.0018. Re-evaluating the decay scheme of 65 Zn by adopting the commonly evaluated branching ratio of I β+ = 1.4271(7)% we obtain IEC* = (50.08 ± 0.06)%, and I EC 0 = (48.50 ± 0.06)%. The associated 1115 keV gamma intensity agrees with the previously reported NNDC value, and is now accessible with a factor of ~2 increase in precision. Our re-evaluation removes reliance on the deduction of this gamma intensity from numerous measurements, some of which disagree and depend directly on total activity determination. The KDK experimental technique provides a new avenue for verification or updates to the decay scheme of 65 Zn, and is applicable to other isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

X-ray diagnostics for the cavity-based x-ray free-electron laser project

The success of x-ray free-electron lasers (XFELs) in recent years has greatly advanced many scientific fields. However, most of these XFELs suffer from a low longitudinal coherence and instabilities due to the stochastic start-up process. A cavity-based x-ray free-electron laser (CBXFEL) is a possible future direction in the development of fully coherent and stable x-ray sources. One of the challenges of a CBXFEL is the requirement for the μ⁢m−sized electron bunches to fully overlap in three dimensions with the circulating μ⁢m−sized x-ray pulses in an x-ray cavity tens or hundreds of meters long. We present here the development of an x-ray diagnostics system for accurate alignment of x-ray beams in the CBXFEL cavity. The system was developed within the framework of a CBXFEL research and development collaboration among Argonne National Laboratory, SLAC National Accelerator Laboratory, and Spring-8. All the designed diagnostic components have been fully characterized at the Advanced Photon Source to demonstrate a capability for sub-μ⁢rad angular and μ⁢m spatial alignment of the CBXFEL cavity.

Free-electron lasers↗
DOE OSTI2025

Results of a Geant4 benchmarking study for bio‐medical applications, performed with the G4‐Med system

Geant4, a Monte Carlo Simulation Toolkit extensively used in bio-medical physics, is in continuous evolution to include newest research findings to improve its accuracy and to respond to the evolving needs of a very diverse user community. In 2014, the G4-Med benchmarking system was born from the effort of the Geant4 Medical Simulation Benchmarking Group, to benchmark and monitor the evolution of Geant4 for medical physics applications. The G4-Med system was first described in our Medical Physics Special Report published in 2021. Results of the tests were reported for Geant4 10.5. Purpose In this work, we describe the evolution of the G4-Med benchmarking system. Methods The G4-Med benchmarking suite currently includes 23 tests, which benchmark Geant4 from the calculation of basic physical quantities to the simulation of more clinically relevant set-ups. New tests concern the benchmarking of Geant4-DNA physics and chemistry components for regression testing purposes, dosimetry for brachytherapy with a 125 I source, dosimetry for external x-ray and electron FLASH radiotherapy, experimental microdosimetry for proton therapy, and in vivo PET for carbon and oxygen beams. Regression testing has been performed between Geant4 10.5 and 11.1. Finally, a simple Geant4 simulation has been developed and used to compare Geant4 EM physics constructors and physics lists in terms of execution times. Results In summary, our EM tests show that the parameters of the multiple scattering in the Geant4 EM constructor G4EmStandardPhysics_option3 in Geant4 11.1, while improving the modeling of the electron backscattering in high atomic number targets, are not adequate for dosimetry for clinical x-ray and electron beams. Therefore, these parameters have been reverted back to those of Geant4 10.5 in Geant4 11.2.1. The x-ray radiotherapy test shows significant differences in the modeling of the bremsstrahlung process, especially between G4EmPenelopePhysics and the other constructors under study (G4EmLivermorePhysics, G4EmStandardPhysics_option3, and G4EmStandardPhysics_option4). These differences will be studied in an in-depth investigation within our Group. Improvement in Geant4 11.1 has been observed for the modeling of the proton and carbon ion Bragg peak with energies of clinical interest, thanks to the adoption of ICRU90 to calculate the low energy proton stopping powers in water and of the Linhard–Sorensen ion model, available in Geant4 since version 11.0. Nuclear fragmentation tests of interest for carbon ion therapy show differences between Geant4 10.5 and 11.1 in terms of fragment yields. In particular, a higher production of boron fragments is observed with Geant4 11.1, leading to a better agreement with reference data for this fragment. Conclusions Based on the overall results of our tests, we recommend to use G4EmStandardPhysics_option4 as EM constructor and QGSP_BIC_HP with G4EmStandardPhysics_option4, for hadrontherapy applications. The Geant4-DNA physics lists report differences in modeling electron interactions in water, however, the tests have a pure regression testing purpose so no recommendation can be formulated.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Mapping glyceride species in biodiesel by high-temperature gas chromatography combined with chemical ionization mass spectrometry.

Accurate and comprehensive identification of residual glycerides in biodiesel is an important part of the fuel characterization, due to the impact of glycerides on the fuel physicochemical properties. However, analysis of bound glycerol in biodiesel samples faces challenges due to lack of readily available standards of structurally complex glyceride species in non-traditional biodiesel feedstocks, and a risk of misannotation in the presence of impurities in gas chromatographic separations. Here we evaluate methane and isobutane chemical ionization – single quadrupole mass spectrometry combined with high temperature gas chromatography separations for mapping monoacylglycerols, diacylglycerols and triacylglycerols in biodiesel. Unlike the electron impact ionization which produces mostly in-source fragments, isobutane chemical ionization spectra of tetramethylsilyl (TMS) derivatized monoacylglycerols and diacylglycerols are dominated by molecular ions and M-SiO(CH3)3+ ions, which provide important diagnostic information. We demonstrate the utility of isobutane chemical ionization in identifying structurally complex glycerolipid standards as well as species in biodiesel samples from different plant and animal feedstocks.

biodiesel, chemcial ionization mass spectrometry↗
DOE OSTI2023

Physics constrained unsupervised deep learning for rapid, high resolution scanning coherent diffraction reconstruction

By circumventing the resolution limitations of optics, coherent diffractive imaging (CDI) and ptychography are making their way into scientific fields ranging from X-ray imaging to astronomy. Yet, the need for time consuming iterative phase recovery hampers real-time imaging. While supervised deep learning strategies have increased reconstruction speed, they sacrifice image quality. Furthermore, these methods’ demand for extensive labeled training data is experimentally burdensome. Here, we propose an unsupervised physics-informed neural network reconstruction method, PtychoPINN, that retains the factor of 100-to-1000 speedup of deep learning-based reconstruction while improving reconstruction quality by combining the diffraction forward map with real-space constraints from overlapping measurements. In particular, PtychoPINN gains a factor of 4 in linear resolution and an 8 dB improvement in PSNR while also accruing improvements in generalizability and robustness. This blend of performance and computational efficiency offers exciting prospects for high-resolution real-time imaging in high-throughput environments such as X-ray free electron lasers (XFELs) and diffraction-limited light sources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Evaluation of a High-Power Target Design for Positron Production at CEBAF

A source for polarized positron beams at the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab is being designed. The Polarized Electrons for Polarized Positrons (PEPPo) concept is used to produce polarized e$^+$e$^-$-pairs from the bremsstrahlung radiation of a longitudinally polarized electron beam interacting within a high-Z conversion target. The scheme under consideration includes a 4 mm thick tungsten target that absorbs 17 kW deposited by a 1 mA continuous-wave electron beam with an energy of 120 MeV. The concept of a rotating tungsten rim mounted on a water-cooled copper disk was explored. The results of ANSYS thermal and mechanical analyses are discussed together with FLUKA evaluations of the radiation damages.

Ushakov, A.↗
DOE OSTI2026

Efficient continuous-wave normal conducting accelerator for industrial applications

A normal conducting, high power, high efficiency copper linear accelerator prototype is being developed for industrial applications. The system will be powered by low-cost high-efficiency magnetron RF sources and will use a gridded thermionic cathode electron gun. Leveraging the significant accelerator expertise at JLab and industry partners, these technologies will be combined to deliver high-power (>100 kW) electron beams with energies of 1 MeV or higher that are cost-effective to produce and operate. The design is modular such that energy and power can be increased by adding additional sections as required. The status of the design, prototype fabrication and plans for a beam demonstration at JLab are described.

Accelerator Physics↗
DOE OSTI2023

Niowave Neutron Source Converter: Lead-Bismuth-Eutectic (LBE) Windowless Target Design and Evaluation

Los Alamos National Laboratory (LANL) is working with Niowave on the design and evaluation of their lead-bismuth-eutectic (LBE) windowless target (i.e., neutron source converter). Niowave plans to use 200 kW electron beam at 40 MeV beam energy to produce neutrons by photonuclear reaction with LBE. Then, the neutrons undergo fission at the surrounding uranium target assembly (UTA) to produce Molybdenum 99 (Mo-99) as a fission product, which eventually decays to Technetium-99 (Tc-99m). Tc-99m is one of important radioisotopes that is used for medical diagnostics. LANL conducted 3D multiphysics analysis for the Niowave neutron converter design and provided design assessment in thermohydraulic aspects. LANL conducted radiation transport calculations using Monte-Carlo N-Particle (MCNP) code with unstructured meshing scheme. The 3D volumetric heating profiles in the LBE and Stainless-Steel (SS) housing were imported into multiphase computational fluid dynamics (CFD) to obtain 3D temperature profiles of LBE and SS through conjugate heat transfer (CHT) analysis. The key findings are: LBE film thickness at the center of the beam is approximately 1.6 cm with a maximum LBE velocity of approximately 1.8 m/s, which is below a 2 m/s limit to avoid erosion issues on supporting structures; Heat deposition in the LBE peaks at ~1 cm depth from the LBE free-surface because of the forward interactions of electron, photon, and neutron with LBE; LBE maximum temperature is ~360 °C, which is below LBE evaporation initiative temperature, ~450 °C; LBE-SS interface temperature is ~350 °C, which is below the safety thermal limit to prevent severe corrosion on SS. The results indicate that Niowave’s neutron converter design satisfies both hydraulic and thermal criteria for safe operation. By virtue of such computational analysis, Niowave can move toward establishing an experimental setup to experimentally test their LBE neutron converter. The following sections describe the detailed work done by LANL.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Evaluation of a High-Power Target Design for Positron Production at CEBAF

A source for polarized positron beams at the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab is being designed. The Polarized Electrons for Polarized Positrons (PEPPo) concept is used to produce polarized e$^+$e$^-$-pairs from the bremsstrahlung radiation of a longitudinally polarized electron beam interacting within a high-Z conversion target. The scheme under consideration includes a 4 mm thick tungsten target that absorbs 17 kW deposited by a 1 mA continuous-wave electron beam with an energy of 120 MeV. The concept of a rotating tungsten rim mounted on a water-cooled copper disk was explored. The results of ANSYS thermal and mechanical analyses are discussed together with FLUKA evaluations of the radiation damages.

Ushakov, A.↗