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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Metal Independent Correlations for Site-specific Binding Energies of Relevant Catalytic Intermediates

Establishing energy correlations among different metals can accelerate the discovery of efficient and cost-effective catalysts for complex reactions. Using a recently introduced coordination-based model, we can predict site specific metal binding energies (∆EM) that can be used as a descriptor for chemical reactions. In this study, we have examined a range of metals including Ag, Au, Co, Cu, Ir, Ni, Os, Pd, Pt, Rh, and Ru and found linear correlations between predicted ∆EM and adsorption energies of CH and O (∆ECH and ∆EO) at various coordination environment for all the considered metals. Interestingly, all the metals correlate with one another under specific surface site coordination, indicating that different metals are interrelated in a particular coordination environment. Furthermore, we have tested and verified for PtPd and PtIr-based alloys that they follow a similar behavior. Moreover, we have expanded the metal space by taking some early transition metals along with few s-block metals and shown a cyclic behavior of the adsorbate binding energy (∆EA) versus ∆EM. Therefore, ∆ECH and ∆EO can be efficiently interpolated between metals, alloys and intermetallics based on information related to one metal only. This simplifies the process of screening new metal catalyst formulations and their reaction energies.

Density function theory↗
DOE OSTI2024

Simulation of metal nanoparticles growth in methane atmosphere of arc discharge: comparison to experiment

A direct current arc discharge in a methane atmosphere is a scalable and sustainable method to produce metal-carbon core–shell nanoparticles and single-walled carbon nanotubes, where a metal catalyst can be continuously supplied through evaporation of an anode made from the catalyst material. The size of catalyst particles is of critical importance as it can affect the synthesis yield and properties of nanotubes and core–shell nanoparticles. This study presents a numerical model describing the formation and growth of metal particles for the conditions representative of the arc discharge with an evaporating iron anode at near-atmospheric pressure of a methane-rich atmosphere. The model incorporates carbon adsorption to the metal surface and explains the limiting effect of carbon coverage on the size of metal nanoparticles. The predicted particle sizes are compared with experimental observations. The model also predicts higher concentrations of metal particles with the increasing partial pressure of methane.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2013

The Chemistry of Extragalactic Carbon Stars

Prompted by the ongoing interest in Spitzer Infrared Spectrometer spectra of carbon stars in the Large Magellanic Cloud, we have investigated the circumstellar chemistry of carbon stars in low-metallicity environments. Consistent with observations, our models show that acetylene is particularly abundant in the inner regions of low metallicity carbon-rich asymptotic giant branch stars - more abundant than carbon monoxide. As a consequence, larger hydrocarbons have higher abundances at the metallicities of the Magellanic Clouds than in stars with solar metallicity. We also find that the oxygen and nitrogen chemistry is suppressed at lower metallicity, as expected. Finally, we calculate molecular line emission from carbon stars in the Large and Small Magellanic Cloud and find that several molecules should be readily detectable with the Atacama Large Millimeter Array at Full Science operations.

carbon↗
NASA NTRS1994

Cool zero-metallicity stellar atmospheres

Very low mass stars and brown dwarfs have low effective temperatures and their atmospheric opacities are provided by heavy elements which form a host of strongly absorbing molecules. We present a study of the atmospheres and emergent spectra of these objects in the limiting case of zero metallicity. A grid of atmosphere models is presented, based on updated opacities for H/He mixtues, in particular for the collision-induced absorption by H2 which plays an important role in these atmospheres. The emergent spectra bear little resemblance to the corresponding blackbody emission and become bluer as the effective temperature is lowered. The atmosphere models are coupled with interior calculations to obtain accurate physical and photometric characteristics for the low-mass end of the zero-metallicity main sequence. This provides a useful boundary in the Hertzsprung-Russel diagram to interpret observations of low-metallicity stars.

Saumon, D.↗
NASA NTRS1998

Multi-Dimensional Quantum Effect Simulation Using a Density-Gradient Model and Script-Level Programming Techniques

A density-gradient (DG) model is used to calculate quantum-mechanical corrections to classical carrier transport in MOS (Metal Oxide Semiconductor) inversion/accumulation layers. The model is compared to measured data and to a fully self-consistent coupled Schrodinger and Poisson equation (SCSP) solver. Good agreement is demonstrated for MOS capacitors with gate oxide as thin as 21 A. It is then applied to study carrier distribution in ultra short MOSFETs (Metal Oxide Semiconductor Field Effect Transistor) with surface roughness. This work represents the first implementation of the DG formulation on multidimensional unstructured meshes. It was enabled by a powerful scripting approach which provides an easy-to-use and flexible framework for solving the fourth-order PDEs (Partial Differential Equation) of the DG model.

Rafferty, Connor S.↗
DOE OSTI2022

Constraining IGM enrichment and metallicity with the C iv forest correlation function

ABSTRACT The distribution and abundance of metals in the diffuse intergalactic medium (IGM) have implications for galaxy formation and evolution models, and has been argued to be sensitive to the Universe’s reionization history. However, reduced sensitivity in the near-IR implies that probing IGM metals at z > 4 is currently out of reach with the traditional method of detecting individual absorbers. We present a new technique based on clustering analysis that enables the detection of these weak IGM absorbers. We investigate the two-point correlation function (2PCF) of the ${\rm C\, {\small IV}}$ forest as a probe of IGM metallicity and enrichment topology by simulating the z = 4.5 IGM with models of inhomogeneous metal distributions. The 2PCF of the ${\rm C\, {\small IV}}$ forest demonstrates a clear peak at a characteristic separation corresponding to the doublet separation of the ${\rm C\, {\small IV}}$ line.The peak amplitude scales quadratically with metallicity, while enrichment topology affects both the shape and amplitude of the 2PCF. For models consistent with the distribution of metals at z ∼ 3, we find that we can constrain [C/H] to within 0.2 dex, log$\, M_{\rm {min}}$ to within 0.4 dex, and R to within 15 per cent. We show that CGM absorbers can be reliably identified and masked, thus recovering the underlying IGM signal. The auto-correlation of the metal-line forest presents a compelling avenue to constrain the IGM metallicity and enrichment topology with high precision at z > 4, thereby pushing such measurements into the Epoch of Reionization.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2001

Quantum Mechanical Modeling of Ballistic MOSFETs

The objective of this project was to develop theory, approximations, and computer code to model quasi 1D structures such as nanotubes, DNA, and MOSFETs: (1) Nanotubes: Influence of defects on ballistic transport, electro-mechanical properties, and metal-nanotube coupling; (2) DNA: Model electron transfer (biochemistry) and transport experiments, and sequence dependence of conductance; and (3) MOSFETs: 2D doping profiles, polysilicon depletion, source to drain and gate tunneling, understand ballistic limit.

Svizhenko, Alexei↗
DOE OSTI2023

A chemistry-informed hybrid machine learning approach to predict metal adsorption onto mineral surfaces

Historically, surface complexation model (SCM) constants and distribution coefficients (K d ) have been employed to quantify mineral-based retardation effects controlling the fate of metals in subsurface geologic systems. Our recent SCM development workflow, based on the Lawrence Livermore National Laboratory Surface Complexation/Ion Exchange (L-SCIE) database, illustrated a community FAIR data approach to SCM development by predicting uranium(VI)-quartz adsorption for a large number of literature-mined data. Here, we present an alternative hybrid machine learning (ML) approach that shows promise in achieving equivalent high-quality predictions compared to traditional surface complexation models. At its core, the hybrid random forest (RF) ML approach is motivated by the proliferation of incongruent SCMs in the literature that limit their applicability in reactive transport models. Our hybrid ML approach implements PHREEQC-based aqueous speciation calculations; values from these simulations are automatically used as input features for a random forest (RF) algorithm to quantify adsorption and avoid SCM modeling constraints entirely. Named the LLNL Speciation Updated Random Forest (L-SURF) model, this hybrid approach is shown to have applicability to U(VI) sorption cases driven by both ion-exchange and surface complexation, as is shown for quartz and montmorillonite cases. The approach can be applied to reactive transport modeling and may provide an alternative to the costly development of self-consistent SCM reaction databases.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2000

Flow in the Proximity of the Pin-Tool in Friction Stir Welding and Its Relation to Weld Homogeneity

In the Friction Stir Welding (FSW) process a rotating pin inserted into a seam literally stirs the metal from each side of the seam together. It is proposed that the flow in the vicinity of the pin-tool comprises a primary rapid shear over a cylindrical envelope covering the pin-tool and a relatively slow secondary flow taking the form of a ring vortex about the tool circumference. This model is consistent with a plastic characterization of metal flow, where discontinuities in shear flow are allowed but not viscous effects. It is consistent with experiments employing several different kinds of tracer: atomic markers, shot, and wire. If a rotating disc with angular velocity w is superposed on a translating continuum with linear velocity omega, the trajectories of tracer points become circular arcs centered upon a point displaced laterally a distance v/omega from the center of rotation of the disc in the direction of the advancing side of the disc. In the present model a stream of metal approaching the tool (taken as the coordinate system of observation) is sheared at the slip surface, rapidly rotated around the tool, sheared again on the opposite side of the tool, and deposited in the wake of the tool. Local shearing rates are high, comparable to metal cutting in this model. The flow patterns in the vicinity of the pin-tool determine the level of homogenization and dispersal of contaminants that occurs in the FSW process. The approaching metal streams enfold one another as they are rotated around the tool. Neglecting mixing they return to the same lateral position in the wake of the tool preserving lateral tracer positions as if the metal had flowed past the tool like an extrusion instead of being rotated around it. (The seam is, however, obliterated.) The metal stream of thickness approximately that of the tool diameter D is wiped past the tool at elevated temperatures drawn out to a thickness of v/2(omega) in the wiping zone. Mixing distances in the wiping zone are multiplied in the unfolded metal. Inhomogeneities on a smaller scale than the mixing length are obliterated, but structure on a larger scale may be transmitted to the wake of a FSW weld.

Nunes, Arthur C., Jr.↗
DOE OSTI2022

Phase Field Dislocation Dynamics (PFDD) version 2.x

This disclosure is for version 2.x of a mesoscale model called Phase Field Dislocation Dynamics (PFDD). PFDD is used for investigating deformation in nanoscale (grain sizes of ~300 nm and less) materials, such as metals and alloys. This approach models the motion and interaction of individual defects, namely dislocations, in the material using scalar-valued phase field variables, also called order parameters. The system is evolved through energy minimization thus the model calculates the total energy density in terms of the phase field variables. The energy minimization is completed using the Ginzburg-Landau equation, and is implemented with explicit time integration. The total system energy can be comprised of several terms, including the strain energy (which describes dislocation-dislocation interactions), the energy due to an applied stress (dislocation interactions with the applied stress), and a core/lattice (perfect dislocations) or generalized stacking fault (partial dislocations) energy (described the dislocation core structure). The latter term in particular may vary based on the crystal structure being modeled and is typically informed using lower length scale (e.g., atomistic) approaches, although no such (atomistic) calculations are completed within the PFDD algorithm. This basic formulation was previously reviewed by Los Alamos National Laboratory and released under license number C17113. This previously reviewed version we will henceforth refer to as PFDD v1.0. PFDD v1.0 consisted of 2 codes (one parallel and one serial) plus input files, all written in the C language. This new disclosure is addressing the next versions of the PFDD, versions 2.x. There have been several enhancements of PFDD v1.0, which are described here and included in the attached code, which we will refer to as PFDD v2.0. There are also several new features described here that are either planned or already in process and are expected to be subsequent releases, i.e., v2.1, v2.2, ...v2.x.

Hunter, Abigail↗
NASA NTRS2025

Physics-Based Modeling and Simulation of Self-Reacting Friction Stir Welding Using Computational Fluid Dynamics

A physics-based model was developed to simulate the behavior of material in a self-reacting friction stir welding (SR-FSW) process for the joining of metals. This steady-state model builds upon fundamental computational fluid dynamic (CFD) principles within Ansys Fluent to solve the discretized equations. The effective viscosity is calculated using a viscoplastic model using a Sheppard-Wright formulation of flow stress. Numerous advancements have been made in the incorporated physics including (1) temperature-dependent material properties; (2) locally adaptable flow and thermal boundary conditions; and (3) adapting material properties in nugget in response to microstructural changes. Simulation strategies to accelerate computation and improve numerical stability include adapting the mesh refinement and solver relaxation factors during simulation. The result is a highly robust and computationally efficient model capable of providing the material flow and temperature history across the domain. As material history determines the local microstructure and ultimately weld strength, an accurate and detailed physics-based model has the potential to accelerate SR-FSW process development. The model is highly adaptable to changes in process parameters, tool design, or alloy.

Process Modeling↗
DOE OSTI2025

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗
DOE OSTI2020

Computational Methods in Heterogeneous Catalysis

The unprecedented ability of computations to probe atomic-level details of catalytic systems holds immense promise for the fundamentals-based bottom-up design of novel heterogeneous catalysts, which are at the heart of the chemical and energy sectors of industry. Here, we critically analyze recent advances in computational heterogeneous catalysis. First, we will survey the progress in electronic structure methods and atomistic catalyst models employed, which have enabled the catalysis community to build increasingly intricate, realistic, and accurate models of the active sites of supported transition-metal catalysts. We then review developments in microkinetic modeling, specifically mean-field microkinetic models and kinetic Monte Carlo simulations, which bridge the gap between nanoscale computational insights and macroscale experimental kinetics data with increasing fidelity. Here, we finally review the advancements in theoretical methods for accelerating catalyst design and discovery. Throughout the review, we provide ample examples of applications, discuss remaining challenges, and provide our outlook for the near future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Chromospheres and mass loss in metal-deficient giant stars

Semiempirical atmospheric models indicate that the characteristic emission in the wings of the H-alpha line observed in Population II giant stars can arise naturally within static chromospheres. Radial expansion gives an asymmetric, blueshifted H-alpha core accompanied by greater emission in the red line wing than in the blue wing. Wind models with extended atmospheres suggest mass loss rates much smaller than 2 x 10 to the -9th solar mass per yr. Thus H-alpha provides no evidence that steady mass loss can significantly affect the evolution of stars on the red giant branch of globular clusters.

Dupree, A. K.↗
NASA NTRS2006

A New Spin for Understanding the Peculiar Horizontal Branch Morphology of the Galactic Globular Clusters NGC 6388 and NGC 6441

In this paper we present multiband optical and UV Hubble Space Telescope photometry of the two Galactic globular clusters NGC 6388 and NGC 6441 Aims. We investigate the properties of their anomalous horizontal branches (HB) in different photometric planes in order to shed light on the nature of the physical mechanism(s) responsible for the existence of an extended HB blue tail, and of a slope in the HB, visible in all the color-magnitude diagrams. Methods. New photometric data have been collected and carefully reduced. Empirical data have been compared with updated stellar models of low-mass, metal-rich, He-burning structures, transformed to the observational plane with appropriate atmosphere models. Results. We have obtained the first UV color-magnitude diagrams for NGC 6388 and NGC 6441. These diagrams confirm previous results, obtained in optical bands, about the presence of a sizeable stellar population of extremely hot Horizontal Branch stars. At least in NGC 6388, we find a clear indication that at the hot end of the horizontal branch the distribution of stars forms a hook-like feature, closely resembling those observed in NGC 2808 and w Centauri. We briefly review the theoretical scenarios which have been suggested for interpreting this observational feature. We investigate also on the tilt in the horizontal branch morphology, and provide further evidence that supports early suggestions according to which this feature cannot be interpreted as an effect of differential reddening or radiative levitation, though these effects contribute to create the anomaly. We demonstrate that a possible solution of the puzzle is to assume that a small fraction (approx. 13% in NGC 6388 and approx. 8% NGC 6441) of the stellar population in the two clusters is strongly helium enriched (Y approx. 0.40 in NGC6388 and Y approx. 0.35 in NGC 6441). This solution necessarily implies the presence of a double generation of stars in the two clusters.

Busso, G.↗
NASA NTRS2014

Classical Accreting Pulsars with NICER

Soft excesses are very common center dot Lx > 1038 erg/s - reprocessing by optically thick material at the inner edge of the accretion disk center dot Lx < 1036 erg/s - photoionized or collisionally heated diffuse gas or thermal emission from the NS surface center dot Lx ~ 1037 erg/s - either or both types of emission center dot NICER observations of soft excesses in bright X‐ray pulsars combined with reflection modeling will constrain the ionization state, metalicity and dynamics of the inner edge of the magnetically truncated accretion disk Reflection models of an accretion disk for a hard power law - Strong soft excess below 3 keV from hot X‐ray heated disk - For weakly ionized case: strong recombination lines - Are we seeing changes in the disk ionization in 4U1626‐26? 13 years of weekly monitoring with RXTE PCA center dot Revealed an unexpectedly large population of Be/X‐ray binaries compared to the Milky Way center dot Plotted luminosities are typical of "normal" outbursts (once per orbit) center dot The SMC provides an excellent opportunity to study a homogenous population of HMXBs with low interstellar absorption for accretion disk studies. Monitoring with NICER will enable studies of accretion disk physics in X‐ray pulsars center dot The SMC provides a potential homogeneous low‐absorption population for this study center dot NICER monitoring and TOO observations will also provide measurements of spinfrequencies, QPOs, pulsed fluxes, and energy spectra.

Wilson-Hodge, Colleen A.↗
NASA NTRSDate not supplied

Additive Manufacturing Model-Based Process Metrics: Reduced Order Modeling of the Laser Powder Bed Fusion Process

The multi-scale and complex process of printing additively manufactured (AM) parts can have unexpected, but predictable, build conditions that result in material microstructure variability. In this work, we describe a fully parallel reduced order modeling approach that has been developed to evaluate the evolution of AM processes, termed the AM moment measure method. This method couples the known sequence of the AM process with a physically informed nearest neighbors’ calculation to map the conditions of a part-scale build. The result is a map of the build that is derived directly from build files or in-situ process monitoring sensors. The methodology and terminology of the approach will be described, and computed build maps will be calculated and compared for various laser powder bed fusion (LPBF) builds of Ti-6Al-4V. Such comparative results develop understanding of how the sequential process actions can affect the LPBF-AM build quality and microstructure variability.

Laser Powder Bed Fusion↗