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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spray Mechanism of Contained-Electrospray Ionization

Analytical characteristics of contained electrospray ionization (ESI) are summarized in terms of its potential to modify the analyte solution during the stages of droplet formation to provide opportunities to generate native versus denatured biomolecular gas-phase ions, without the need for bulk-phase analyte modifications. The real-time modification of the charged microdroplets occurs in a cavity that is included in the outlet of the contained-ESI ion source. Close examination of the inside of the cavity using a high-speed camera revealed the formation of discrete droplets as well as thin liquid films in the droplets wake. When operated at 20 psi N2 pressure, the droplets were observed to move at an average speed of 8 mm/s providing ~1 s mixing time in a 10 mm cavity length. Evidence is provided for the presence of highly reactive charged droplets based on myoglobin charge state distribution, apo-myoglobin contents, and ion mobility drift time profiles under different spray conditions. Mechanistic insights for the capture of vapor-phase reagents and droplet dynamics as influenced by different operational modes are also described.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Generation of dust projectiles passing over an obstacle in the plasma sheath

Dust projectiles were produced in a radio-frequency plasma by increasing 6-fold the radio-frequency power put into the discharge. The initial static dust particles were observed to gain speed while moving away from the confining region and escaped from the inter-electrode space on a ballistic-like trajectory. Single-grain dynamics simulations indicated that the dust particles were accelerated by changes induced in the sheath electric field profile.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Internal transport barrier triggered by non-linear lower hybrid wave deposition under condition of beam-driven toroidal rotation

By using gyro-Landau fluid transport model (GLF23), time-dependent integrated modeling is carried out using TRANSP to explore the dynamic process of internal transport barrier (ITB) formation in the neutral beam heating discharges. When the current profile is controlled by LHCD (lower hybrid current drive), with appropriate neutral beam injection, the nonlinear interplay between the transport determined gradients in the plasma temperature (T{sub i,e}) and toroidal velocity (V{sub ϕ}) and the E×B flow shear (including q-profile) produces transport bifurcations, generating spontaneously a stepwise growing ITB. In the discharge, the constraints imposed by the wave propagation condition causes interplay of the LH driven current distribution with the plasma configuration modification, which constitutes non-linearity in the LH wave deposition. The non-linear effects cause bifurcation in LHCD, generating two distinct quasi-stationary reversed magnetic shear configurations. The change of current profile during the transition period between the two quasi-stationary states results in increase of the E×B shearing flow arising from toroidal rotation. The turbulence transport suppression by sheared E×B flow during the ITB development is analysed, and the temporal evolution of some parameters characterized the plasma confinement is examined. Ample evidence shows that onset of the ITB development is correlated with the enhancement of E×B shearing rate caused by the bifurcation in LHCD. It is suggested that the ITB triggering is associated with the non-linear effects of the LH power deposition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Near-isothermal furnace for in situ and real time X-ray radiography solidification experiments

In this paper, we present a newly developed near-isothermal X-ray transparent furnace for in situ imaging of solidification processes in thin metallic samples. We show that the furnace is ideally suited to study equiaxed microstructure evolution and grain interaction. To observe the growth dynamics of equiaxed dendritic structures, a minimal temperature gradient across the sample is required. A uniform thermal profile inside a circular sample is achieved by positioning the sample in the center of a cylindrical furnace body surrounded by a circular heater arrangement. Performance tests with the hypo-eutectic Al-15wt.%Cu and the near-eutectic Al-33wt.%Cu alloys validate the near-isothermal character of the sample environment. Controlled cooling rates of less than 0.5 K min{sup −1} up to 10 K min{sup −1} can be achieved in a temperature range of 720 K–1220 K. Integrated in our rotatable laboratory X-ray facility, X-RISE, the furnace provides a large field of view of 10.5 mm in diameter and a high spatial resolution of ∼4 μm. With the here presented furnace, equiaxed dendrite growth models can be rigorously tested against experiments on metal alloys by, e.g., enabling dendrite growth velocities to be determined as a function of undercooling or solutal fields in front of the growing dendrite to be measured.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Deriving effective electrode–ion interactions from free-energy profiles at electrochemical interfaces

Understanding ion adsorption at electrified metal–electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, in this study, we systematically investigate the free energy profiles of Na + , Cl − , and F − ions at the Au(111)–water interface using enhanced sampling molecular dynamics with both classical force fields and machine-learned interatomic potentials (MLIPs). Our classical metadynamics results reveal a strong dependence of predicted ion adsorption on the Lennard-Jones parameters, highlighting that—without due care—standard mixing rules can lead to qualitatively incorrect descriptions of ion–metal interactions. We present a systematic methodology for tuning the cross term LJ parameters to control adsorption energetics in agreement with more accurate models. As a surrogate for an ab initio model, we employed the recently released Universal Models for Atoms MLIP, which validates classical trends and displays strong specific adsorption for chloride, weak adsorption for fluoride, and no specific adsorption for sodium, in agreement with experimental and theoretical expectations. By integrating molecular-level adsorption free energies into continuum models of the electric double layer, we show that specific ion adsorption substantially alters the interfacial ion population, the potential of zero charge, and the differential capacitance of the system. Our results underscore the critical importance of force field parameterization and advanced interatomic potentials for the predictive modeling of ion-specific effects at electrified interfaces and provide a robust framework for bridging molecular simulations and continuum electrochemical models.

Roncoroni, Fabrice [Lawrence Berkeley National Lab↗
DOE OSTI2013

ModBase, a database of annotated comparative protein structure models and associated resources

ModBase (http://salilab.org/modbase) is a database of annotated comparative protein structure models. The models are calculated by ModPipe, an automated modeling pipeline that relies primarily on Modeller for fold assignment, sequence-structure alignment, model building and model assessment (http://salilab.org/modeller/). ModBase currently contains almost 30 million reliable models for domains in 4.7 million unique protein sequences. ModBase allows users to compute or update comparative models on demand, through an interface to the ModWeb modeling server (http://salilab.org/ modweb). ModBase models are also available through the Protein Model Portal (http://www.prote inmodelportal.org/). Recently developed associated resources include the AllosMod server for modeling ligand-induced protein dynamics (http://salilab.org/ allosmod), the AllosMod-FoXS server for predicting a structural ensemble that fits an SAXS profile (http://salilab.org/allosmod-foxs), the FoXSDock server for protein–protein docking filtered by an SAXS profile (http://salilab.org/foxsdock), the SAXS Merge server for automatic merging of SAXS profiles (http://salilab.org/saxsmerge) and the Pose & Rank server for scoring protein–ligand complexes (http://salilab.org/poseandrank). In this update, we also highlight two applications of ModBase: a PSI:Biology initiative to maximize the structural coverage of the human alpha-helical transmembrane proteome and a determination of structural determinants of human immunodeficiency virus-1 protease specificity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Second harmonic Bessel-Gauss beam shaping with elliptic axicon aberrations

The second harmonic (SH) of an axicon generated Bessel-Gauss beam is created through the nonlinear interaction of photons with a crystal, resulting in the energy doubling of the output photons. In this work, we show experimentally that in addition to frequency doubling, the SH of Bessel-Gauss beams under asymmetric aberrations from an elliptic axicon exhibit intriguing beam formation. Particularly, the central region of the SH beam profile is composed of two central spots of various geometries surrounded by nested ellipses; one of which is the configuration of two central gamma dots with similar radius knotted by nested ellipses for a zeroth-order Bessel-Gauss pump. These SH beams consistently maintain their spatial profile throughout propagation, reminiscing the behavior of screw dislocations in wave patterns. Our numerical simulations produce beam dynamics consistent with that of experiments and further implicate the remarkable interweaving of bright spots with dark vortices. This is especially noticeable when the beams dynamically oscillate along the optical axis, resulting in the genesis of spatially polarized beams with a knotted framework. The insights gained from our study establish a novel paradigm for exploring interactions of Bessel-like beams with vortex dynamics. This, in turn, has the potential to spark innovations in optical applications, fostering new methodologies to harness and manipulate complex light structures. Our experimental findings could spur new methods of generating logical states of light and new opportunities for material processing control. Published by the American Physical Society 2025

Wang, Tianhong (ORCID:0000000169104201)↗
DOE OSTI2025

Reducing Communication Overhead in Federated Learning for Network Anomaly Detection with Adaptive Client Selection

Communication overhead in federated learning (FL) poses a significant challenge for network anomaly detection systems, where the myriad of client configurations and network conditions can severely impact system efficiency and detection accuracy. While existing approaches attempt to address this through individual optimization techniques, they often fail to maintain the delicate balance between reduced overhead and detection performance. This paper presents an adaptive FL framework that dynamically combines batch size optimization, client selection, and asynchronous updates to achieve efficient anomaly detection. Through extensive profiling and experimental analysis on two distinct datasets-UNSW-NBIS for general network traffic and ROAD for automotive networks-our framework reduces communication overhead by 97.6%; (from 700.0s to 16.8s) compared to synchronous baseline approaches while maintaining comparable detection accuracy (95.10%; vs. 95.12%;). Statistical validation using Mann-Whitney U test confirms significant improvements (p < 0.05) over existing FL approaches across both datasets, demonstrating the framework's adaptability to different network security contexts. Detailed profiling analysis reveals the efficiency gains through dramatic reductions in GPU operations and memory transfers while maintaining robust detection performance under varying client conditions.

Marfo, William [University of Texas at El Paso]↗
DOE OSTI2018

Simulation of Heavy-Duty Vehicles in Platooning Scenarios

Connectivity and automation provide the potential to use information about the environment and future driving to minimize energy consumption. In order to achieve this goal, the designers of control strategies need to simulate a wide range of driving situations that can interact with other vehicles and the infrastructure to account for the specific powertrain characteristics of each automated vehicle. We present here a simulation framework called RoadRunner, which aims to facilitate the design of powertrain-aware eco-driving algorithms and a better understanding of the interactions between automation and powertrain technology. RoadRunner allows users to simulate both powertrain and longitudinal dynamics within a simulated environment. The user defines the scenario to be simulated by providing a route profile, intersection control types, number of vehicles, vehicle class, powertrain technology, connectivity, and automation level. RoadRunner then builds a Simulink diagram of the scenario, including the information flows between vehicles, and between vehicles and the road. After the simulation, the user can analyze the driving, component operations, and detailed energy consumption rates for each simulated vehicle. We present a case study on heavy-duty vehicles platooning. Using RoadRunner and detailed road data from digital maps, we quantify the impact of gap setting on fuel consumption, for a real-world route.

Kim, Namdoo↗
DOE OSTI2019

Explicit Filtering and Reconstruction to Reduce Grid Dependence in Convective Boundary Layer Simulations Using WRF-LES

As model grid resolutions move from the mesoscale to the microscale, turbulent structures represented in atmospheric boundary layer simulations change dramatically. At intermediate resolutions, the so-called gray zone, turbulent motions are not resolved accurately, posing a challenge to numerical simulations. The representation of turbulence is also highly sensitive to the choice of closure model. Here, we examine explicit filtering and reconstruction in the gray zone as a technique to better represent atmospheric turbulence. The convective boundary layer is simulated using the Weather Research and Forecasting (WRF) Model with horizontal resolutions ranging from 25 m to 1 km. Four large-eddy simulation (LES) turbulence models are considered: the Smagorinsky model, the TKE-1.5 model, and two versions of the dynamic reconstruction model (DRM). The models are evaluated by their ability to produce consistent mean potential temperature profiles, heat and momentum fluxes, velocity fields, and turbulent kinetic energy spectra as the grids become coarser. The DRM, a mixed model that uses an explicit filtering and reconstruction technique to account for resolvable subfilter-scale (RSFS) stresses, performs very well at resolutions of 500 m and 1 km without any special tuning, whereas the Smagorinsky and TKE-1.5 models produce heavily grid-dependent results.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Field calculations, single-particle tracking, and beam dynamics with space charge in the electron lens for the Fermilab Integrable Optics Test Accelerator

An electron lens is planned for the Fermilab Integrable Optics Test Accelerator as a nonlinear element for integrable dynamics, as an electron cooler, and as an electron trap to study space-charge compensation in rings. We present the main design principles and constraints for nonlinear integrable optics. A magnetic configuration of the solenoids and of the toroidal section is laid out. Singleparticle tracking is used to optimize the electron path. Electron beam dynamics at high intensity is calculated with a particle-in-cell code to estimate current limits, profile distortions, and the effects on the circulating beam. In the conclusions, we summarize the main findings and list directions for further work.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

TIME DEPENDENT NONEQUILIBRIUM IONIZATION OF TRANSITION REGION LINES OBSERVED WITH IRIS

The properties of nonstatistical equilibrium ionization of silicon and oxygen ions are analyzed in this work. We focus on five solar targets (quiet Sun; coronal hole; plage; quiescent active region, AR; and flaring AR) as observed with the Interface Region Imaging Spectrograph (IRIS). IRIS is best suited for this work owing to the high cadence (up to 0.5 s), high spatial resolution (up to 0.″32), and high signal-to-noise ratios for O iv λ1401 and Si iv λ1402. We find that the observed intensity ratio between lines of three times ionized silicon and oxygen ions depends on their total intensity and that this correlation varies depending on the region observed (quiet Sun, coronal holes, plage, or active regions) and on the specific observational objects present (spicules, dynamic loops, jets, microflares, or umbra). In order to interpret the observations, we compare them with synthetic profiles taken from 2D self-consistent radiative MHD simulations of the solar atmosphere, where the statistical equilibrium or nonequilibrium treatment of silicon and oxygen is applied. These synthetic observations show vaguely similar correlations to those in the observations, i.e., between the intensity ratios and their intensities, but only in the nonequilibrium case do we find that (some of) the observations can be reproduced. We conclude that these lines are formed out of statistical equilibrium. We use our time-dependent nonequilibrium ionization simulations to describe the physical mechanisms behind these observed properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A black hole mass determination for the compact galaxy MRK 1216

Mrk 1216 is a nearby, early-type galaxy with a small effective radius of 2.8 kpc and a large stellar velocity dispersion of 308 km s{sup −1} for its K-band luminosity of 1.4×10{sup 11} L{sub ⊙}. Using integral field spectroscopy assisted by adaptive optics from Gemini North, we measure spatially resolved stellar kinematics within ∼450 pc of the galaxy nucleus. The galaxy exhibits regular rotation with velocities of ±180 km s{sup −1} and a sharply peaked velocity dispersion profile that reaches 425 km s{sup −1} at the center. We fit axisymmetric, orbit-based dynamical models to the combination of these high angular resolution kinematics, large-scale kinematics extending to roughly three effective radii, and Hubble Space Telescope imaging, resulting in a constraint of the mass of the central black hole in Mrk 1216. After exploring several possible sources of systematics that commonly affect stellar-dynamical black hole mass measurements, we find a black hole mass of M{sub BH}=(4.9±1.7)×10{sup 9} M{sub ⊙} and an H-band stellar mass-to-light ratio of Υ{sub H}=1.3±0.4 Υ{sub ⊙} (1σ uncertainties). Mrk 1216 is consistent with the local black hole mass–stellar velocity dispersion relation, but is a factor of ∼5–10 larger than expectations from the black hole mass–bulge luminosity and black hole mass–bulge mass correlations when conservatively using the galaxy’s total luminosity or stellar mass. This behavior is quite similar to the extensively studied compact galaxy NGC 1277. Resembling the z∼2 quiescent galaxies, Mrk 1216 may be a passively evolved descendant, and perhaps reflects a previous era when galaxies contained over-massive black holes relative to their bulge luminosities/masses, and the growth of host galaxies had yet to catch up.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

RECENT RESULTS AND OPPORTUNITIES AT THE IOTA FACILITY

The Integrable Optics Test Accelerator (IOTA) was recently commissioned as part of the Fermilab Accelerator Science and Technology (FAST) facility. The IOTA ring was briefly operated with electrons at 47 MeV followed by a 6-months run with 100 MeV electrons. The main goal of the first runwas to study beam dynamics in the integrable lattices with elliptical nonlinear magnets and in the quasi-integrable case with profiled octupole channel. The flexibility of the IOTA ring allowed a wide range of complementary studies, such as experiments with a single electron; studies of fluctuations in undulator radiation and operation with low emittance beams. Over the next year the proton injector will be installed and two runs carried out. One run will be dedicated to the refinement of nonlinear experiments and another will be dedicated to the proof-of-principle demonstration of Optical Stochastic Cooling.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Steering Molecular Dynamics Simulations of Membrane-Associated Proteins with Neutron Reflection Results

Herein, we present a novel method to incorporate structural results from surface-sensitive scattering, such as X-ray or neutron reflectometry, into molecular dynamics simulations. While reflectometry techniques generally provide a means to determine the molecular-scale structures of organized interfacial films, they were recently shown to offer the capability to characterize the structures of protein-membrane complexes supported by a solid substrate. One-dimensional information inherent in the experimental results is used in the form of component volume occupancy (CVO) profiles, which describe the distribution of molecular components within an interfacial architecture, to construct real-space constraints in the form of a biasing potential for the simulation that vanishes when the simulated and experimental profiles agree. This approach improves the correspondence between simulation and experiment, as shown in the re-evaluation of an neutron-reflection-derived structure which was approximated by an independent molecular dynamics simulation in earlier work, and it also leads to faster equilibration of ensemble structures. We further show that time averaging the CVO profile that develops in the simulation while biasing with this approach permits fluctuations about the average that are necessary for conformational exploration of the system. This method is particularly valuable for studies of proteins at interfaces that contain disordered regions since the conformation of such regions is difficult to judge from the analysis of one-dimensional experimental profiles and may take prohibitively long to equilibrate in simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Poloidal flux profile reconstruction from pointwise measurements via extended Kalman filtering in the DIII-D Tokamak

The accuracy of the internal states of a tokamak, which usually cannot be measured directly, is of crucial importance for feedback control of the plasma dynamics. A first-principles-driven plasma response model could provide an estimation of the internal states given the boundary conditions on the magnetic axis and at plasma boundary. However, the estimation would highly depend on initial conditions, which may not always be known, disturbances, and non-modeled dynamics. Here in this work, a closed-loop state observer for the poloidal magnetic flux is proposed based on a very limited set of real-time measurements by following an Extended Kalman Filtering (EKF) approach. Comparisons between estimated and measured magnetic flux profiles are carried out for several discharges in the DIII-D tokamak. The experimental results illustrate the capability of the proposed observer in dealing with incorrect initial conditions and measurement noise.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

CROCUS Sodar Measurements of Lower Atmospheric Wind Profiles at Argonne Testbed for Multiscale Observational Science (ATMOS) Site

The Scintec MFAS Sodar (Multiple-Frequency Acoustic Sounder) is an autonomous, ground-based acoustic remote sensing system designed to measure vertical profiles of horizontal wind speed, wind direction, and vertical velocity in the lower atmosphere. The instrument transmits sequences of acoustic pulses and detects the Doppler-shifted sound waves backscattered by small-scale temperature and velocity fluctuations caused by atmospheric turbulence. From these Doppler shifts, the system derives three-dimensional wind vectors by combining radial velocities from multiple beam orientations.The MFAS Sodar operates with a first usable range gate beginning at approximately 30 m above ground level and a configurable vertical resolution of 10 m. Under favorable acoustic conditions, the system provides wind profiles extending up to 600 m above ground level. Measurements are processed into 15-minute averaged profiles containing wind speed, direction, vertical velocity, and diagnostic quantities such as signal-to-noise ratio and echo strength.This dataset was collected at the Argonne Testbed for Multiscale Observational Science (ATMOS) facility in Lemont, Illinois, as part of DOE's CROCUS Urban Integrated Field Laboratory (UIFL) initiative. The purpose of these observations is to characterize the vertical wind structure and boundary-layer evolution across the urban–suburban gradient of the greater Chicago region. In particular, these data are intended to improve understanding of how local meteorology, such as lake-breeze penetration, nocturnal jets, and daytime mixing, varies between the densely built urban core and the suburban periphery. The MFAS observations provide critical context for evaluating high-resolution model simulations and for integrating with complementary lidar, radar, and in-situ meteorological measurements within the broader CROCUS UIFL network.All data are archived in NetCDF (Network Common Data Form) format and include wind and diagnostic parameters. The files can be accessed and analyzed using standard software that supports NetCDF, such as Python (e.g., xarray, netCDF4), MATLAB, R (e.g., ncdf4, raster), or Panoply (NASA’s NetCDF visualization application).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH{sub 3}F

F1s and C1s photoelectron angular distributions are considered for CH{sub 3}F, a molecule which does not support any shape resonance. In spite of the absence of features in the photoionization cross section profile, the recoil frame photoelectron angular distributions (RFPADs) exhibits dramatic changes depending on both the photoelectron energy and polarization geometry. Time-dependent density functional theory calculations are also given to rationalize the photoionization dynamics. The RFPADs have been compared with the theoretical calculations, in order to assess the accuracy of the theoretical method and rationalize the experimental findings. The effect of finite acceptance angles for both ionic fragments and photoelectrons has been included in the calculations, as well as the effect of rotational averaging around the fragmentation axis. Excellent agreement between theory and experiment is obtained, confirming the good quality of the calculated dynamical quantities (dipole moments and phase shifts)

74 ATOMIC AND MOLECULAR PHYSICS↗