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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 OSTI2016

Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations

Titanium carbide is used as a primary component in coating materials, thin films for electronic devices, and composites. Here, the structure of coherent and semicoherent interfaces formed between close-packed TiC (111) and Ti (0001) is investigated in classical molecular dynamics simulations. The forces on the atoms in the simulations are determined using a newly developed TiC potential under the framework of the third-generation charge optimized many-body (COMB 3 ) suite of potentials. The work of adhesion energies for the coherent interfaces is calculated and compared with the predictions of density functional theory calculations. In the case of relaxed semicoherent interfaces, a two-dimensional (2D) misfit dislocation network is predicted to form that separates the interface into different regions in which the positions of the atoms are similar to the positions at the corresponding coherent interfaces. After the interface is annealed at an elevated temperature, the climb of edge dislocations is activated which modifies the 2D misfit dislocation network and increases the work of adhesion. These findings can be used as inputs for sequential larger simulation models to understand and predict the macroscopic properties of TiC/Ti interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Independent dosimetric assessment of the model EP917 episcleral brachytherapy plaque

Purpose: To investigate the influence of slot design on dose distributions and dose-volume histograms (DVHs) for the model EP917 plaque for episcleral brachytherapy. Methods: Dimensions and orientations of the slots were measured for three model EP917 plaques and compared to data in the Plaque Simulator (PS) treatment planning software (version 5.7.6). These independently determined coordinates were incorporated into the MCNP Monte Carlo simulation environment to obtain dose from the plaques in a water environment and in a clinical environment with ocular structures. A tumor volume was simulated as 5 mm in apical height and 11 mm in basal diameter. Variations in plaque mass density and composition; slot length, width, and depth; seed positioning; and Ag-marker rod positioning were simulated to examine their influence on plaque central axis (CAX) and planar dose distributions, and DVHs. Results: Seed shifts in a single slot toward the eye and shifts of the{sup 125}I-coated Ag rod within the capsule had the greatest impact on CAX dose distribution. A shift of 0.0994 mm toward the eye increased dose by 14%, 9%, 4.3%, and 2.7% at 1, 2, 5, and 10 mm, respectively, from the inner sclera. When examining the fully-modeled plaque in the ocular geometry, the largest dose variations were caused by shifting the Ag rods toward the sclera and shifting the seeds away from the globe when the slots were made 0.51 mm deeper, causing +34.3% and −69.4% dose changes to the outer sclera, respectively. At points along the CAX, dose from the full plaque geometry using the measured slot design was 2.4% ± 1.1% higher than the manufacturer-provided slot design and 2.2% ± 2.3% higher than the homogeneous calculation of PS treatment planning results. The ratio of D{sub 10} values for the measured slot design to the D{sub 10} values for the manufacturer-provided slot design was higher by 9%, 10%, and 19% for the tumor, inner sclera, and outer sclera, respectively. In comparison to the measured slot design, a theoretical plaque having narrower and deeper slots delivered 30%, 37%, and 62% lower D{sub 10} doses to the tumor, inner sclera, and outer sclera, respectively. Conclusions: While the measured positions of the slots on the model EP917 plaque were in close agreement (<0.7 mm) with the PS values, small differences in the slot shape caused substantial differences in dose distributions and DVH metrics. Increasing slot depth by 0.1 mm decreased outer scleral dose by 20%, yet shifting the Ag rods in the seeds toward the globe by 0.1 mm increased outer scleral dose by 35%. The clinical medical physicist is advised to measure these types of plaques upon acceptance testing before clinical use to inspect slot shape and position for comparison with data used for treatment planning purposes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

A Co-design Framework for Online Data Analysis and Reduction

Science applications preparing for the exascale era are increasingly exploring in situ computations comprising of simulation-analysis-reduction pipelines coupled in-memory. Efficient composition and execution of such complex pipelines for a target platform is a codesign process that evaluates the impact and tradeoffs of various application- and system-specific parameters. In this article, we describe a toolset for automating performance studies of composed HPC applications that perform online data reduction and analysis. We describe Cheetah, a new framework for composing parametric studies on coupled applications, and Savanna, a runtime engine for orchestrating and executing campaigns of codesign experiments. Furthermore, this toolset facilitates understanding the impact of various factors such as process placement, synchronicity of algorithms, and storage versus compute requirements for online analysis of large data. Ultimately, we aim to create a catalog of performance results that can help scientists understand tradeoffs when designing next-generation simulations that make use of online processing techniques. We illustrate the design of Cheetah and Savanna, and present application examples that use this framework to conduct codesign studies on small clusters as well as leadership class supercomputers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in-situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations

This research will provide new methods to determine the structures and compositions of heterogeneous catalysts as they exist in reaction conditions. The new tools will make it possible to understand how extremely small material structures—ones in a size range spanning from single atoms to larger polyatomic clusters—make it possible to carry out highly selective chemical transformations required to synthesize useful materials as well as for efficient energy production and utilization. The tools will make it possible to see how the atomic structures of catalytic materials evolve over time under the conditions of their use, and in this way provide understandings to guide the design of new energy-efficient catalysts. The work will make it possible to answer long standing questions that include the following. How does catalyst structure help guide molecules along specific reaction pathways? What are the important intermediates involved in these transformations? How do the structures and reactivity of catalytic materials, as well as the chemistry of their interfaces, vary with reaction conditions? Is it possible to develop new catalytic materials using new knowledge of the active structures and reaction mechanisms? The work will provide heretofore unavailable experimental tools that can be applied in advanced programs of research addressing such questions.

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

Extension of SCALE/Sampler’s sensitivity index for the assessment of cross section, fission yield, and decay data uncertainties

Accurate prediction of nuclide compositions and neutron and gamma sources and spectra for fresh and spent nuclear fuel through computational modeling and simulations is the basis for safeguards instruments design, optimization, and calibration, and for validation of the measured responses. The accuracy of these simulations can be significantly impacted by uncertainties in input parameters to the applied computer code. Input parameters are, for example, dimensions, material compositions, and temperatures of the model. Additionally, important but sometimes neglected input parameters for simulations of nuclear systems are the nuclear data that include nuclear reaction cross sections, fission product yields, and decay data. It has been shown that uncertainties of calculated results are dominated by uncertainties of these nuclear data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Modeling-Based Design and Optimization of a Gradient Composite Transition Joint

An innovative additively manufactured gradient composite transition joint (AM-GCTJ) has been designed to join dissimilar metals, to address the pressing issue of premature failure observed in conventional dissimilar metal welds (DMWs) when subjected to increased cyclic operating conditions of fossil fuel power plants. The transition design, guided by computational modeling, developed a gradient composite material distribution, facilitating a smooth transition in material volume fraction and physical properties between different alloys. This innovative design seeks to alleviate structural challenges arising from distinct material properties, including high thermal stress and potential cracking issues resulting from the thermal expansion mismatch typically observed in conventional DMWs. In this study, we investigated the creep properties of transition joints comprising Grade 91 steel and 304 stainless steel through a combination of simulations and creep testing experiments. The implementation of a gradient composite design in the plate transition joint resulted in a significant enhancement of creep resistance when compared to the baseline conventional DMW. For instance, the creep rupture life of the transition joint was improved by > 400% in a wide range of temperature and stress testing conditions. Meanwhile, the failure location shifted to the base material of Grade 91 steel. Such enhancement can be primarily attributed to the strong mechanical constraint facilitated by the gradient composite design, which effectively reduced the stresses on the less creep-resistant alloy in the transition zone. Beyond examining plate joints, it is crucial to assess the deformation response of tubular transition joints under pressure loading and transient temperature conditions to substantiate and demonstrate the effectiveness of the design. The simulation results affirm that the tubular transition joint demonstrates superior resistance compared to its counterpart DMW when subjected to multiaxial stresses in tubular structures. In addition, optimization of the transition joint’s geometry dimensions has been conducted to diminish the accumulated deformation and enhance the service life. Lastly, the scalability and potential of the innovative transition joints for large-diameter pipe applications are addressed.

Zhang, Wei↗
DOE OSTI2014

SU-E-T-391: Assessment and Elimination of the Angular Dependence of the Response of the NanoDot OSLD System in MV Beams

Purpose: Assess the angular dependence of the nanoDot OSLD system in MV X-ray beams at depths and mitigate this dependence for measurements in phantoms. Methods: Measurements for 6 MV photons at 3 cm and 10 cm depth and Monte Carlo simulations were performed. Two special holders were designed which allow a nanoDot dosimeter to be rotated around the center of its sensitive volume (5 mm diameter disk). The first holder positions the dosimeter disk perpendicular to the beam (en-face). It then rotates until the disk is parallel with the beam (edge on). This is referred to as Setup 1. The second holder positions the disk parallel to the beam (edge on) for all angles (Setup 2). Monte Carlo simulations using GEANT4 considered detector and housing in detail based on microCT data. Results: An average drop in response by 1.4±0.7% (measurement) and 2.1±0.3% (Monte Carlo) for the 90° orientation compared to 0° was found for Setup 1. Monte Carlo simulations also showed a strong dependence of the effect on the composition of the sensitive layer. Assuming 100% active material (Al??O??) results in a 7% drop in response for 90° compared to 0°. Assuming the layer to be completely water, results in a flat response (within simulation uncertainty of about 1%). For Setup 2, measurements and Monte Carlo simulations found the angular dependence of the dosimeter to be below 1% and within the measurement uncertainty. Conclusion: The nanoDot dosimeter system exhibits a small angular dependence off approximately 2%. Changing the orientation of the dosimeter so that a coplanar beam arrangement always hits the detector material edge on reduces the angular dependence to within the measurement uncertainty of about 1%. This makes the dosimeter more attractive for phantom based clinical measurements and audits with multiple coplanar beams. The Australian Clinical Dosimetry Service is a joint initiative between the Australian Department of Health and the Australian Radiation Protection and Nuclear Safety Agency.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2017

AerChemMIP: Quantifying the effects of chemistry and aerosols in CMIP6

The Aerosol Chemistry Model Intercomparison Project (AerChemMIP) is endorsed by the Coupled-Model Intercomparison Project 6 (CMIP6) and is designed to quantify the climate and air quality impacts of aerosols and chemically reactive gases. These are specifically near-term climate forcers (NTCFs: methane, tropospheric ozone and aerosols, and their precursors), nitrous oxide and ozone-depleting halocarbons. The aim of AerChemMIP is to answer four scientific questions. 1. How have anthropogenic emissions contributed to global radiative forcing and affected regional climate over the historical period? 2. How might future policies (on climate, air quality and land use) affect the abundances of NTCFs and their climate impacts? 3.How do uncertainties in historical NTCF emissions affect radiative forcing estimates? 4. How important are climate feedbacks to natural NTCF emissions, atmospheric composition, and radiative effects? These questions will be addressed through targeted simulations with CMIP6 climate models that include an interactive representation of tropospheric aerosols and atmospheric chemistry. These simulations build on the CMIP6 Diagnostic, Evaluation and Characterization of Klima (DECK) experiments, the CMIP6 historical simulations, and future projections performed elsewhere in CMIP6, allowing the contributions from aerosols and/or chemistry to be quantified. As a result, specific diagnostics are requested as part of the CMIP6 data request to highlight the chemical composition of the atmosphere, to evaluate the performance of the models, and to understand differences in behaviour between them.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The effect of local chemical ordering on Frank-Read source activation in a refractory multi-principal element alloy

In this work, we investigate the operation of Frank-Read (FR) sources in a refractory multi-principal element alloy (MPEA). Simulations of discrete dislocation motion in MPEAs is enabled by the development of a phase field dislocation dynamics model that treats the atomic-scale fluctuations in lattice energies across the glide plane, present due to local ordering in the chemical composition within the nominally random MPEA atomic structure. We consider, through simulation, a range of length scales over which ordering occurs, varying from short-range lengths, a few times dislocation core width, to long-range lengths, an order of magnitude longer than the core. Characteristic of this body-centered cubic MPEA, the simulations also include screw/edge character dependence in glide resistance, as informed by atomic scale simulation. The critical stresses to activate the source for the same source size are found to be statistically distributed, as a direct consequence of the underlying variation in lattice energy. Furthermore, analysis of critical state for activating edge and screw FR sources in the MPEA reveals that FR source operation occurs via a two-step mechanism, involving athermal kink-pair formation, unlike the conventional FR source operation in a material with no composition fluctuations. This mechanism lowers the average critical stress required to activate the FR source and causes the statistical dispersion in critical stress to depend on the range of composition ordering. More importantly, it leads to a more severe dependence of source strength on FR source length than predicted by line tension alone.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamical Change of Valence States and Structure in NiCu 3 Nanoparticles during Redox Cycling

Alloyed materials are promising candidates to improve catalytic processes. Ni–Cu nanoparticles are used for various reactions, including processes with biomass-derived components. However, dynamical restructuring effects alter the catalytic properties and can deactivate the sample. To understand these structural modifications, a multimodal investigation of NiCu 3 /C was performed to determine compositional and morphological changes during a redox cycle to simulate reduction and oxidation of the catalyst during reaction. We exploit a novel correlative, multimodal approach that combines in situ X-ray absorption spectroscopy (XAS) and in situ scanning transmission electron microscopy and electron energy-loss spectroscopy (STEM-EELS) to describe changes that occur in the sample in realistic conditions. In the fresh sample, there are two morphologies present: core–shell and hollow. Segregation of Cu was observed in both types of particles after synthesis, with Cu being more oxidized in the hollow structures. Upon reduction for 2 h under H 2 at 400 °C, the Cu was reduced, although segregation of Cu and Ni was still observed. Subsequent exposure to O 2 at 400 °C led to a strong reoxidation of Cu with the formation of hollow particles with compositional heterogeneities. The oxidation of metals and segregation phenomena can be related to known catalytic properties of NiCu 3 /C particles, especially regarding the hydrodeoxygenation of 5-hydroxymethylfurfural to 2,5-dimethylfuran.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Simulating Marine Ecosystem Dynamics and Biogeochemical Cycling With Multiple Plankton Functional Types

Current representations of marine ecosystems in Earth System Models are greatly simplified, neglecting key interactions between dynamic food webs, biogeochemistry, and climate change. We use the Marine Biogeochemistry Library code base within the Community Earth System Model 2.2.2 to create an expanded ecosystem model with eight phytoplankton groups and four zooplankton size classes (MARBL-8P4Z). Incorporating more specific plankton types and size classes has the potential to capture a wider range of possible behaviors of the ecosystem, its complex interactions with biogeochemistry, and its feedback to climate change. It also permits stronger observational constraints, including in situ group-specific biomass and various observational estimates of plankton community composition. MARBL-8P4Z broadly captures observed global-scale patterns in biomass and community composition for both phytoplankton and zooplankton, with a good performance in simulating broad biogeochemistry fields. The model shows comparable spatial patterns and magnitudes to the observed picophytoplankton biomass (Prochlorococcus, Synechococcus, picoeukaryotes), and captures the seasonal cycle of mesozooplankton biomass. Picophytoplankton groups and microzooplankton dominate biomass and production in oligotrophic, subtropical regions, while nano-phytoplankton, diatoms and the larger zooplankton groups prevail at higher latitudes and within upwelling zones. The model simulates reasonable energy transfer efficiency through the food web, with tight linkages between the phytoplankton community composition, zooplankton grazing, and carbon export, with the potential to link to fisheries models. Thus, MARBL-8P4Z has the potential to account for key climate-driven ecological shifts in the plankton that will modify ocean biogeochemistry in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Understanding the deposition mechanism of pulsed laser deposited B-C films using dual-targets

Boron carbide thin films with stoichiometry (boron-carbon atomic ratio) range of 0.1 ∼ 8.9 were fabricated via pulsed laser deposition by using boron-carbon dual-targets. However, this experimental data on stoichiometry were smaller than the computer simulation values. The discrepancy was investigated by studies on composition and microstructure of the thin films and targets by scanning electron microscopy, excitation laser Raman spectroscopy, and X-ray photoelectron spectroscopy. The results indicate that the boron liquid droplets were formed by phase explosion after laser irradiation on boron sector. Part of the boron droplets would be lost via ejection in the direction of laser beam, which is tilted 45° to the surface of substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of Biofouling on the Performance of Amidoxime-Based Polymeric Uranium Adsorbents

The Marine Science Laboratory at the Pacific Northwest National Laboratory evaluated the impact of biofouling on uranium adsorbent performance. A surface modified polyethylene adsorbent fiber provided by Oak Ridge National Laboratory, AF adsorbent, was tested either in the presence or absence of light to simulate deployment in shallow or deep marine environments. 42-day exposure tests in column and flume settings showed decreased uranium uptake by biofouling. Uranium uptake was reduced by up to 30 %, in the presence of simulated sunlight, which also increased biomass accumulation and altered the microbial community composition on the fibers. These results suggest that deployment below the photic zone would mitigate the effects of biofouling, resulting in greater yields of uranium extracted from seawater.

adsorbents↗
DOE OSTI2022

Multiphysics Simulation of Supercritical CO2 Gasification for Hydrogen Production

A bench-scale supercritical CO2 gasifier is being considered by the U.S. Department of Energy’s National Energy Technology Laboratory (NETL). A reacting computational fluid dynamics (CFD) model was developed using ANSYS/Fluent in order to investigate the impact of various operating parameters on syngas composition. The model was validated using available data in the literature. Simulations were conducted over a range of coal-slurry loadings, reaction temperatures, system pressures, and oxygen mass flowrates with the goal of optimizing hydrogen production for the considered reactor. The results from the simulations identified a positive correlation between slurry loading and hydrogen production, while reactor temperature and pressure had a limited impact on H2 production at the conditions of interest. Additionally, the simulations indicated that oxygen mass flowrate has less of an impact on hydrogen production at higher slurry loadings.

Prlina, Alexander↗
DOE OSTI2017

Self-contained filtered density function

The filtered density function (FDF) closure is extended to a “self-contained” format to include the subgrid-scale (SGS) statistics of all of the hydro-thermo-chemical variables in turbulent flows. These are the thermodynamic pressure, the specific internal energy, the velocity vector, and the composition field. In this format, the model is comprehensive and facilitates large-eddy simulation (LES) of flows at both low and high compressibility levels. A transport equation is developed for the joint pressure-energy-velocity-composition filtered mass density function (PEVC-FMDF). In this equation, the effect of convection appears in closed form. The coupling of the hydrodynamics and thermochemistry is modeled via a set of stochastic differential equation for each of the transport variables. This yields a self-contained SGS closure. We demonstrated how LES is conducted of a turbulent shear flow with transport of a passive scalar. Finally, the consistency of the PEVC-FMDF formulation is established, and its overall predictive capability is appraised via comparison with direct numerical simulation (DNS) data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

The effects of mapping CT images to Monte Carlo materials on GEANT4 proton simulation accuracy

Purpose: Monte Carlo simulations of radiation therapy require conversion from Hounsfield units (HU) in CT images to an exact tissue composition and density. The number of discrete densities (or density bins) used in this mapping affects the simulation accuracy, execution time, and memory usage in GEANT4 and other Monte Carlo code. The relationship between the number of density bins and CT noise was examined in general for all simulations that use HU conversion to density. Additionally, the effect of this on simulation accuracy was examined for proton radiation. Methods: Relative uncertainty from CT noise was compared with uncertainty from density binning to determine an upper limit on the number of density bins required in the presence of CT noise. Error propagation analysis was also performed on continuously slowing down approximation range calculations to determine the proton range uncertainty caused by density binning. These results were verified with Monte Carlo simulations. Results: In the presence of even modest CT noise (5 HU or 0.5%) 450 density bins were found to only cause a 5% increase in the density uncertainty (i.e., 95% of density uncertainty from CT noise, 5% from binning). Larger numbers of density bins are not required as CT noise will prevent increased density accuracy; this applies across all types of Monte Carlo simulations. Examining uncertainty in proton range, only 127 density bins are required for a proton range error of <0.1 mm in most tissue and <0.5 mm in low density tissue (e.g., lung). Conclusions: By considering CT noise and actual range uncertainty, the number of required density bins can be restricted to a very modest 127 depending on the application. Reducing the number of density bins provides large memory and execution time savings in GEANT4 and other Monte Carlo packages.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Process Integration and Optimization of ICME Carbon Fiber Composites for Vehicle Lightweighting: A Preliminary Development

Process integration and optimization is the key enabler of the Integrated Computational Materials Engineering (ICME) of carbon fiber composites. In this paper, automated workflows are developed for two types of composites: Sheet Molding Compounds (SMC) short fiber composites, and multi-layer unidirectional (UD) composites. For SMC, the proposed workflow integrates material processing simulation, microstructure representation volume element (RVE) models, material property prediction and structure preformation simulation to enable multiscale, multidisciplinary analysis and design. Processing parameters, microstructure parameters and vehicle subframe geometry parameters are defined as the design variables; the stiffness and weight of the structure are defined as the responses. For multi-layer UD structure, this work focuses on the discussion of different design representation methods and their impacts on the optimization performance. Challenges in ICME process integration and optimization are also summarized and highlighted. Two case studies are conducted to demonstrate the integrated process and its application in optimization.

36 MATERIALS SCIENCE↗