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Results for “diffusion maps”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Smooth, homogeneous, high-purity Nb 3 Sn superconducting RF resonant cavity by seed-free electrochemical synthesis

Abstract Workbench-size particle accelerators, enabled by Nb 3 Sn-based superconducting radio-frequency (SRF) cavities, hold the potential of driving scientific discovery by offering a widely accessible and affordable source of high-energy electrons and x-rays. Thin-film Nb 3 Sn RF superconductors with high quality factors, high operation temperatures, and high-field potentials are critical for these devices. However, surface roughness, non-stoichiometry, and impurities in Nb 3 Sn deposited by conventional Sn-vapor diffusion prevent them from reaching their theoretical capabilities. Here we demonstrate a seed-free electrochemical synthesis that pushes the limit of chemical and physical properties in Nb 3 Sn. Utilization of electrochemical Sn pre-deposits reduces the roughness of converted Nb 3 Sn by five times compared to typical vapor-diffused Nb 3 Sn. Quantitative mappings using chemical and atomic probes confirm improved stoichiometry and minimized impurity concentrations in electrochemically synthesized Nb 3 Sn. We have successfully applied this Nb 3 Sn to the large-scale 1.3 GHz SRF cavity and demonstrated ultra-low BCS surface resistances at multiple operation temperatures, notably lower than vapor-diffused cavities. Our smooth, homogeneous, high-purity Nb 3 Sn provides the route toward high efficiency and high fields for SRF applications under helium-free cryogenic operations.

Physics↗
DOE OSTI2025

Integrating Ultra-Coarse-Grained Protein Models into Accessible Workflows for Multiscale Molecular Dynamics

To capture protein conformational transitions using molecular dynamics (MD), several simulation resolutions covering different spatial and temporal scales are typically needed. All-atom (AA) simulations provide fine resolution, but are computationally infeasible for large systems over longer durations. Coarse-grained (CG) and ultra-coarse-grained (UCG) models have a lower resolution and computational cost while still being able to conserve essential protein features. Prior work on a Multiscale Machinelearned Modeling Infrastructure (MuMMI) combined both AA and CG simulations to study RAS-RAF protein interactions, leveraging CG models for longer time scales and using AA to investigate unusual conformations in greater detail. However, MuMMI is still resource-intensive, and this study aims to maximize exploration of the protein conformational space while reducing computational cost. In this paper, we build on prior work that integrates UCG models based on heterogeneous elastic network modeling (hENM) into the MuMMI workflow. We demonstrate that UCG models enable accurate sampling of protein conformations, focusing on simulating RAS-RAF protein interactions. Using higher-resolution CG Martini simulation data, we can automatically refine intramolecular interactions in UCG models. We present a scalable Python package that uses fluctuations observed in higher-resolution CG Martini simulations to estimate bond coefficients of the UCG model. We built novel machine learning-based backmapping methods to recover more detailed CG Martini structures from UCG structures, using diffusion models to learn the mapping between scales. Finally, we present UCG-mini-MuMMI, an accessible and less compute-intensive version of MuMMI as a resource for the scientific community. Incorporating UCG models into MD studies is applicable to a broad range of systems and proteins, and our study offers insights into the advantages and limitations of these methods.

Chemical structure↗
NASA NTRS1982

Far-infrared sources in Cygnus X - An extended emission complex at DR 21 and unresolved sources at S106 and ON 2

A new map of 90 micron emission with 15 arcmin resolution is presented of a complex of sources approximately centered on DR 21. The emission is primarily from diffuse sources. Comparison of the 90 micron map with maps at 20 microns and 2.7 GHz leads to a model for diffuse sources in which there are at least two components of interstellar dust, one at 40 K and one at 165 K, responsible for the 90 micron and 20 micron emission respectively. Both components and the ionized gas must be mixed together; dust in an outer neutral shell is relatively unimportant for these sources. The diffuse sources have small infrared excesses and weak temperature gradients. Unresolved, probably compact, sources were observed at S106 and ON 2 and are briefly discussed.

Campbell, M. F.↗
NASA NTRS1982

Galactic and zodiacal light surface brightness measurements with the Atmosphere Explorer satellites

Galactic and zodiacal light surface maps based on the Atmosphere Explorer-C, -D, and -E satellite data are presented at 7320, 6300, 5577, 5200, and 4278 A. A procedure used to generate these maps, which involves separation of the individual stars and diffuse starlight from the zodiacal light, is described in detail. The maps can be used in atmospheric emission studies to correct for galactic emissions which contaminate satellite as well as ground-based photometric observations. The zodiacal light maps show enhanced features which are important for understanding the nature of interplanetary dust.

Abreu, V. J.↗
DOE OSTI2023

Coupled Lattice Boltzmann Modeling Framework for Pore-Scale Fluid Flow and Reactive Transport

In this paper, we propose a modeling framework for pore-scale fluid flow and reactive transport based on a coupled lattice Boltzmann model (LBM). We develop a modeling interface to integrate the LBM modeling code parallel lattice Boltzmann solver and the PHREEQC reaction solver using multiple flow and reaction cell mapping schemes. The major advantage of the proposed workflow is the high modeling flexibility obtained by coupling the geochemical model with the LBM fluid flow model. Consequently, the model is capable of executing one or more complex reactions within desired cells while preserving the high data communication efficiency between the two codes. Meanwhile, the developed mapping mechanism enables the flow, diffusion, and reactions in complex pore-scale geometries. We validate the coupled code in a series of benchmark numerical experiments, including 2D single-phase Poiseuille flow and diffusion, 2D reactive transport with calcite dissolution, as well as surface complexation reactions. The simulation results show good agreement with analytical solutions, experimental data, and multiple other simulation codes. In addition, we design an AI-based optimization workflow and implement it on the surface complexation model to enable increased capacity of the coupled modeling framework. Compared to the manual tuning results proposed in the literature, our workflow demonstrates fast and reliable model optimization results without incorporating pre-existing domain knowledge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

FORSE+: Simulating non-Gaussian CMB foregrounds at 3 arcmin in a stochastic way based on a generative adversarial network

We present FORSE+, a Python package that produces non-Gaussian diffuse Galactic thermal dust emission maps at arcminute angular scales and that has the capacity to generate random realizations of small scales. This represents an extension of the FORSE (Foreground Scale Extender) package, which was recently proposed to simulate non-Gaussian small scales of thermal dust emission using generative adversarial networks (GANs). With the input of the large-scale polarization maps from observations, FORSE+ has been trained to produce realistic polarized small scales at 3′ following the statistical properties, mainly the non-Gaussianity, of observed intensity small scales, which are evaluated through Minkowski functionals. Furthermore, by adding different realizations of random components to the large-scale foregrounds, we show that FORSE+ is able to generate small scales in a stochastic way. In both cases, the output small scales have a similar level of non-Gaussianity compared with real observations and correct amplitude scaling as a power law. These realistic new maps will be useful, in the future, to understand the impact of non-Gaussian foregrounds on the measurements of the cosmic microwave background (CMB) signal, particularly on the lensing reconstruction, de-lensing, and the detection of cosmological gravitational waves in CMB polarizationB-modes.

Astronomy & Astrophysics↗
DOE OSTI2025

Krylov Subspace Methods for Quantum Dynamics with Time-Dependent Generators

Krylov subspace methods in quantum dynamics identify the minimal subspace in which a process unfolds. To date, their use is restricted to time evolutions governed by time-independent generators. Here, we introduce a generalization valid for driven quantum systems governed by a time-dependent Hamiltonian that maps the evolution to a diffusion problem in a one-dimensional lattice with nearest-neighbor hopping probabilities that are inhomogeneous and time dependent. This representation is used to establish a novel class of fundamental limits to the quantum speed of evolution and operator growth. We also discuss generalizations of the algorithm, adapted to discretized time evolutions and periodic Hamiltonians, with applications to many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

CO2 Plume Imaging with Accelerated Deep Learning-based Data Assimilation Considering Multiple Realizations: Application to the Illinois Basin-Decatur Carbon Sequestration Project

We propose a fast and efficient deep learning workflow for near real-time data assimilation, forecasting and visualization of CO2 plume evolution in saline aquifer and demonstrate its application at a field site. Unlike the previous work, this study incorporates the impact of spatial heterogeneity using multiple realizations. In the proposed workflow, a neural network model utilizes available monitoring data such as downhole pressure measurements as input and predicts the propagating pressure ‘front’ using the diffusive time of flight (DTOF) map which is considered as representative reservoir image of the flow field. The DTOF is the arrival time of pressure front propagation, which can be computed by the Fast Marching Method rapidly without flow simulations. Reservoir model calibration can be implemented by selecting the training data samples that describe the predicted DTOF map based on observed data. The power and efficacy of our workflow is demonstrated by application to the Illinois Basin-Decatur Project.

CO2 plume imaging↗
NASA NTRS1976

Soft X-ray observation experiment MA-048

The Apollo Soyuz Test Project Soft X-ray Experiment was designed to observe celestial X-ray sources in the energy range from 0.1 to 10 kiloelectronvolts. The instrument that was used in the experiment obtained energy and fast timing data to characterize both the spectrum and the variability of known X-ray sources. Data were obtained on approximately 12 sources. During the mission, the instrument developed an intermittent high voltage discharge problem that resulted in the loss of approximately 75 percent of the anticipated data, including the scans intended for mapping of the low energy diffuse X-ray background.

Shulman, S.↗
NASA NTRS1981

The Gemini-Monoceros X-ray enhancement - A giant X-ray ring

A 1.5 deg spatial resolution map of the 1/4 KeV diffuse X-ray background enhancement in the Gemini and Monoceros constellations is found to show a circular ring-shaped emission feature with a diameter of 20 deg. The feature and possible X-ray contributions from the Mon OB1 association and neighboring supernova remnants are discussed. From 300 pc, the region has a radius of 50 pc, with an emitting electron density of 0.01 per cu cm. A shell of expanding neutral hydrogen and nonthermal radio spur is observed outside the ring with the X-ray emitting pulsar PSR 0656 + 14 lying close to the center of the ring. Origins of the ring are discussed, ruling out formation by the association Mon OB1. The ring is considered to be a field supernova remnant formed by the progenitor of the central pulsar, and providing constraints on theories of remnant evolution. This conclusion is found to agree with estimated supernova rates, and the absence of additional examples of this stage of evolution is an observational selection effect.

Nousek, J. A.↗
NASA NTRS1985

International space research perspectives of commercialization for German industry

A brief overview of space flight activities is presented. West German contributions to satellite mapping, communication satellites, navigation, Spacelab, diffusion under weightlessness, crystal growth in space, metal bonding, and biochemistry are described. The future of the research in the space station is analyzed.

Jordan, H. L.↗
NASA NTRS1985

Cyg X-3: Not seen in high-energy gamma rays by COS-B

COS-B had Cyg X-3 within its field of view during 7 observation periods between 1975 and 1982 for in total approximately 300 days. In the skymaps (70 meV E 5000 meV) of the Cyg-X region produced for each of these observations and in the summed map, a broad complex structure is visible in the region 72 deg approximately less than 1 approximately less than 85 deg, approximately less than 5 deg. No resolved source structure is visible at the position of Cyg X-3, but a weak signal from Cyg X-3 could be hidden in the structured gamma-ray background. Therefore, the data has been searched for a 4.8 h timing signature, as well as for a source signal in the sky map in addition to the diffuse background structure as estimated from tracers of atomic and molecular gas.

Hermsen, W.↗
NASA NTRS1997

Coupling of Sph and Finite Element Codes for Multi-Layer Orbital Debris Shield Design

Particle-based hydrodynamics models offer distinct advantages over Eulerian and Lagrangian hydrocodes in particular shock physics applications. Particle models are designed to avoid the mesh distortion and state variable diffusion problems which can hinder the effective use of Lagrangian and Eulerian codes respectively. However conventional particle-in-cell and smooth particle hydrodynamics methods employ particles which are actually moving interpolation points. A new particle-based modeling methodology, termed Hamiltonian particle hydrodynamics, was developed by Fahrenthold and Koo (1997) to provide an alternative, fully Lagrangian, energy-based approach to shock physics simulations. This alternative formulation avoids the tensile and boundary instabilities associated with standard smooth particle hydrodynamics formulations and the diffusive grid- to-particle mapping schemes characteristic of particle-in-cell methods. In the work described herein, the method of Fahrenthold and Koo has been extended, by coupling the aforementioned hydrodynamic particle model to a hexahedral finite element based description of the continuum dynamics. The resulting continuum model retains all of the features (including general contact-impact effects) of Hamiltonian particle hydrodynamics, while in addition accounting for tensile strength, plasticity, and damage effects important in the simulation of hypervelocity impact on orbital debris shielding. A three dimensional, vectorized, and autotasked implementation of the extended particle method described here has been coded for application to orbital debris shielding design. Source code for the pre-processor (PREP), analysis code (EXOS), post-processor (POST), and rezoner (ZONE), have been delivered separately, along with a User's Guide describing installation and application of the software.

Fahrenthold, Eric P.↗
DOE OSTI2023

Coupled chemo-mechanical modeling of point-defect diffusion in a crystal plasticity fast Fourier transform framework

Below the yield strength and at moderate-to-high homologous temperatures, the inelastic deformation of metals is mostly governed/rate-controlled by vacancy diffusion-mediated processes. As a function of grain size, stress, temperature and dislocation content, vacancies (or atoms) can adopt preferential diffusion paths across grain interiors, along grain boundaries, or towards and along dislocations, resulting in climb and self-climb. In the steady state and under constant load, grain boundary and grain bulk vacancy diffusion-mediated plasticity have been described in seminal works by Coble and by Nabarro and Herring, respectively. Yet, the interplay between all aforementioned potential diffusion pathways has not been comprehensively mapped. This work presents a thermodynamically-consistent full-field model integrated within a voxel-based elasto-viscoplastic fast Fourier transform framework, which considers the coupling between the diffusion-mediated plasticity mechanisms. In the proposed approach, the kinetics and kinematics of plastic deformation due to vacancy diffusion along grain boundaries and grain bulk, as well as the exchange between grain boundaries and bulk are described explicitly. A homogenization approach at the voxel level is further introduced to simultaneously consider bulk and grain boundary diffusion in a numerically efficient fashion. The new formulation predicts the expected strain rate dependencies and the scaling of the steady-state creep rate with respect to grain size, temperature, and stress. Finally, the model predicts the transition from grain bulk to grain boundary-dominated diffusion with reduction in grain size, a significant step towards capturing transitions in deformation behavior without any phenomenological or ad-hoc adjustments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

GRO/EGRET data analysis software: An integrated system of custom and commercial software using standard interfaces

The Energetic Gamma Ray Telescope Experiment (EGRET) on the Compton Gamma Ray Observatory has been in orbit for more than a year and is being used to map the full sky for gamma rays in a wide energy range from 30 to 20,000 MeV. Already these measurements have resulted in a wide range of exciting new information on quasars, pulsars, galactic sources, and diffuse gamma ray emission. The central part of the analysis is done with sky maps that typically cover an 80 x 80 degree section of the sky for an exposure time of several days. Specific software developed for this program generates the counts, exposure, and intensity maps. The analysis is done on a network of UNIX based workstations and takes full advantage of a custom-built user interface called X-dialog. The maps that are generated are stored in the FITS format for a collection of energies. These, along with similar diffuse emission background maps generated from a model calculation, serve as input to a maximum likelihood program that produces maps of likelihood with optional contours that are used to evaluate regions for sources. Likelihood also evaluates the background corrected intensity at each location for each energy interval from which spectra can be generated. Being in a standard FITS format permits all of the maps to be easily accessed by the full complement of tools available in several commercial astronomical analysis systems. In the EGRET case, IDL is used to produce graphics plots in two and three dimensions and to quickly implement any special evaluation that might be desired. Other custom-built software, such as the spectral and pulsar analyses, take advantage of the XView toolkit for display and Postscript output for the color hard copy. This poster paper outlines the data flow and provides examples of the user interfaces and output products. It stresses the advantages that are derived from the integration of the specific instrument-unique software and powerful commercial tools for graphics and statistical evaluation. This approach has several proven advantages including flexibility, a minimum of development effort, ease of use, and portability.

Laubenthal, N. A.↗
NASA NTRS1977

Determination of minority-carrier lifetime and surface recombination velocity with high spacial resolution

Quantitative analysis of the electron beam induced current in conjunction with high-resolution scanning makes it possible to evaluate the minority-carrier lifetime three dimensionally in the bulk and the surface recombination velocity two dimensionally, with a high spacial resolution. The analysis is based on the concept of the effective excitation strength of the carriers which takes into consideration all possible recombination sources. Two-dimensional mapping of the surface recombination velocity of phosphorus-diffused silicon diodes is presented as well as a three-dimensional mapping of the changes in the minority-carrier lifetime in ion-implanted silicon.

Watanabe, M.↗
DOE OSTI2025

Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach

Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.

chemical looping with oxygen uncoupling (CLOU)↗
NASA NTRS1979

Spatial distribution and broad-band spectral characteristics of the diffuse X-ray background, 0.1 - 1.0 keV

Preliminary maps covering more than 85 percent of the sky are presented for three energy bands: the B band, the C band, and the M band. The study was undertaken to find evidence that most of the diffuse X-ray background at energies less than 1 keV is local to the galaxy and that it is most probably due to thermal radiation from a low density plasma which fills a substantial fraction of interstellar space. A preliminary analysis of the data is provided including a report that most of the B and C band flux has a common origin, probably in a 10 to the 6th power K region surrounding the Sun, and that most of the M band flux does not originate from the same material.

Mccammon, D.↗