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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Thermal environment of the Southern Washington region of the Cascadia subduction zone

Eleven recently collected multichannel seismic (MCS) profiles from the Cascadia Open–Access Seismic Transects experiment offshore Washington State are used to characterize the distribution of bottom–simulating reflectors (BSRs) from seaward of the deformation front onto the continental shelf of the Cascadia Subduction Zone. The 11 MCS lines consisted of nine lines perpendicular and two lines parallel to the Cascadia margin covering a 100 km along–strike region of the accretionary wedge. From these MCS profiles we generated a 3–D view of the Cascadia margin thermal structure by interpreting 40,232 individual BSR picks in terms of temperature and heat flow. Overall BSR–derived heat flow values decrease from approximately 95 mW m –2 10 km east of the deformation front to approximately 60 mW m –2 located 60 km landward of the deformation front. Anomalously low heat flow values near 25 mW m –2 on a prominent midmargin terrace indicate recent sediment failure within the accretionary prism. Localized differences between BSR heat flow and numerical models reflect an estimated regional mean vertical fluid flow of +0.53 cm yr –1 for the survey area, with localized fluid flow approaching a maximum of +3.8 cm yr –1 . Distinct finite element models for the nine MCS profiles perpendicular to the deformation front reproduce BSR heat flow values, producing an overall root–mean–square misfit of 10.2 mW m –2 . In conclusion, at the deformation front, the incoming oceanic sediment/crust interface temperatures vary from 164°C to 179°C, indicating the updip limit of the Cascadia seismogenic zone.

58 GEOSCIENCES↗
DOE OSTI2016

Quantifying spatially and temporally explicit CO 2 fertilization effects on global terrestrial ecosystem carbon dynamics

Abstract Current terrestrial ecosystem models are usually driven with global average annual atmospheric carbon dioxide ( CO 2 ) concentration data at the global scale. However, high‐precision CO 2 measurement from eddy flux towers showed that seasonal, spatial surface atmospheric CO 2 concentration differences were as large as 35 ppmv and the site‐level tests indicated that the CO 2 variation exhibited different effects on plant photosynthesis. Here we used a process‐based ecosystem model driven with two spatially and temporally explicit CO 2 data sets to analyze the atmospheric CO 2 fertilization effects on the global carbon dynamics of terrestrial ecosystems from 2003 to 2010. Our results demonstrated that CO 2 seasonal variation had a negative effect on plant carbon assimilation, while CO 2 spatial variation exhibited a positive impact. When both CO 2 seasonal and spatial effects were considered, global gross primary production and net ecosystem production were 1.7 Pg C·yr −1 and 0.08 Pg C·yr −1 higher than the simulation using uniformly distributed CO 2 data set and the difference was significant in tropical and temperate evergreen broadleaf forest regions. This study suggests that the CO 2 observation network should be expanded so that the realistic CO 2 variation can be incorporated into the land surface models to adequately account for CO 2 fertilization effects on global terrestrial ecosystem carbon dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2010

Depinning of a discrete elastic string from a two-dimensional random array of weak pinning points

The present work is essentially concerned with the development of statistical theory for the low temperature dislocation glide in concentrated solid solutions where atom-sized obstacles impede plastic flow. In connection with such a problem, we compute analytically the external force required to drag an elastic string along a discrete two-dimensional square lattice, where some obstacles have been randomly distributed. Some numerical simulations allow us to demonstrate the remarkable agreement between simulations and theory for an obstacle density ranging from 1% to 50% and for lattices with different aspect ratios. The theory proves efficient on the condition that the obstacle-chain interaction remains sufficiently weak compared to the string stiffness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Stabilizing high-Ni cathodes with gradient surface Ti-enrichment

High-Ni cathodes are being intensely pursued worldwide for electric vehicles and other energy-dense applications due to their high capacity and low cost. However, structural instabilities during electrochemical cycling and when subjected to thermal treatment have been the major issues hindering their practical deployment. We here report a rational design of coating-integrated-into-synthesis protocol for fabricating surface Ti-enriched LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811#Ti) material. The coating to intermediates is crucial to obtain high structural ordering, both in the bulk and surface of high-Ni cathodes, and the Ti substitute has a unique tri-valence (Ti 3+ ) in a gradient surface distribution. Further, the simulations of projected density of states in the atomistic understanding further certify significantly enhanced stability of lattice oxygen for the NMC811 through such a Ti 3+ -based structure reinforcement. Consequently, the NMC811#Ti cathode delivers a high capacity up to 200mAhg -1 at 0.1 C, along with superior stabilities during air-storage and thermal treatment (up to 297°C at the fully charged state under differential scanning calorimetric measurements). The corresponding NMC811#Ti||graphite full cell exhibits a desired 83.6% capacity retention after 1000 cycles at 0.5 C in a voltage range of 2.8–4.3V. This work demonstrates a delicate surface reinforcement to stabilize high-Ni cathodes for long-life and safe lithium-ion batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Parallel sorting algorithm classification: is manual instrumentation necessary?

Understanding parallel algorithms is crucial for accelerating scientific simulations on complex, distributed memory, high-performance computers. Modern algorithm classification approaches learn semantics directly from source code to differentiate between algorithms, however, accessing source code is not always possible. We can learn about parallel algorithms from observing their performance, as programs running the same algorithms and using the same hardware should exhibit similar performance characteristics. We present an approach to learn algorithm classes from parallel performance data directly in order to classify algorithms without access to the source code. We extend previous work to enable classifying parallel sorting algorithms using automatic instrumentation instead of requiring manual region annotations in the source code. In this work, we design and demonstrate a study for classification of parallel sorting algorithms using parallel performance data collected from automatic instrumentation, and evaluate the performance of our new methodology on classification. We leverage Caliper to collect the performance data, Thicket for our exploratory data analysis (EDA), and PyTorch and Scikit-learn to evaluate the effectiveness of random forests, support vector machines (SVMs), decision trees, neural networks, and logistic regressions on parallel performance data. Additionally, we study noise in parallel performance data, whether the removal of noise and pre-processing of the data is necessary to accurately classify parallel sorting algorithms, and determine the effectiveness of features created from performance data. In conclusion, we demonstrate classification accuracy for these five different models of up to 97.7% across four different parallel algorithm classes.

Algorithm Classification↗
DOE OSTI2021

3D optical diagnostics for explosively driven deformation and fragmentation

High-speed, optical imaging diagnostics are presented for three-dimensional (3D) quantification of explosively driven metal fragmentation. At early times after detonation, Digital Image Correlation (DIC) provides non-contact measures of 3D case velocities, strains, and strain rates, while a proposed stereo imaging configuration quantifies in-flight fragment masses and velocities at later times. Experiments are performed using commercially obtained RP-80 detonators from Teledyne RISI, which are shown to create a reproducible fragment field at the benchtop scale. DIC measurements are compared with 3D simulations, which have been ‘leveled’ to match the spatial resolution of DIC. Overall, results demonstrate improved ability to identify predicted quantities-of-interest that fall outside of measurement uncertainty and shot-to-shot variability. Similarly, video measures of fragment trajectories and masses allow rapid experimental repetition and provide correlated fragment size-velocity measurements. Measured and simulated fragment mass distributions are shown to agree within confidence bounds, while some statistically meaningful differences are observed between the measured and predicted conditionally averaged fragment velocities. Together these techniques demonstrate new opportunities to improve future model validation.

42 ENGINEERING↗
DOE OSTI2011

Commissioning of Photon Beams of a Flattening Filter-Free Linear Accelerator and the Accuracy of Beam Modeling Using an Anisotropic Analytical Algorithm;TrueBeam; Flattening filter free; Commissioning; Anisotropic analytical algorithm

Purpose: To investigate dosimetric characteristics of a new linear accelerator designed to deliver flattened, as well as flattening filter-free (FFF), beams. To evaluate the accuracy of beam modeling under physical conditions using an anisotropic analytical algorithm. Methods and Materials: Dosimetric data including depth dose curves, profiles, surface dose, penumbra, out-of-field dose, output, total and scatter factors were examined for four beams (X6, X6FFF, X10, and X10FFF) of Varian's TrueBeam machine. Beams modeled by anisotropic analytical algorithm were compared with measured dataset. Results: FFF beams have lower mean energy (tissue-phantom ratio at the depths of 20 and 10 cm (TPR 20/10): X6, 0.667; X6FFF, 0.631; X10, 0.738; X10FFF, 0.692); maximum dose is located closer to the surface; and surface dose increases by 10%. FFF profiles have sharper but faster diverging penumbra. For small fields and shallow depths, dose outside a field is lower for FFF beams; however, the advantage fades with increasing phantom scatter. Output increases 2.26 times for X6FFF and 4.03 times for X10FFF and is less variable with field size; collimator exchange effect is reduced. A good agreement between modeled and measured data is observed. Criteria of 2% depth-dose and 2-mm distance-to-agreement are always met. Conclusion: Reference dosimetric characteristics of TrueBeam photon bundles were obtained, and successful modeling of the beams was achieved.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Dosimetric and Radiobiological Consequences of Computed Tomography–Guided Adaptive Strategies for Intensity Modulated Radiation Therapy of the Prostate

Purpose: To examine a range of scenarios for image-guided adaptive radiation therapy of prostate cancer, including different schedules for megavoltage CT imaging, patient repositioning, and dose replanning. Methods and Materials: We simulated multifraction dose distributions with deformable registration using 35 sets of megavoltage CT scans of 13 patients. We computed cumulative dose–volume histograms, from which tumor control probabilities and normal tissue complication probabilities (NTCPs) for rectum were calculated. Five-field intensity modulated radiation therapy (IMRT) with 18-MV x-rays was planned to achieve an isocentric dose of 76 Gy to the clinical target volume (CTV). The differences between D{sub 95}, tumor control probability, V{sub 70Gy}, and NTCP for rectum, for accumulated versus planned dose distributions, were compared for different target volume sizes, margins, and adaptive strategies. Results: The CTV D{sub 95} for IMRT treatment plans, averaged over 13 patients, was 75.2 Gy. Using the largest CTV margins (10/7 mm), the D{sub 95} values accumulated over 35 fractions were within 2% of the planned value, regardless of the adaptive strategy used. For tighter margins (5 mm), the average D{sub 95} values dropped to approximately 73.0 Gy even with frequent repositioning, and daily replanning was necessary to correct this deficit. When personalized margins were applied to an adaptive CTV derived from the first 6 treatment fractions using the STAPLE (Simultaneous Truth and Performance Level Estimation) algorithm, target coverage could be maintained using a single replan 1 week into therapy. For all approaches, normal tissue parameters (rectum V{sub 70Gy} and NTCP) remained within acceptable limits. Conclusions: The frequency of adaptive interventions depends on the size of the CTV combined with target margins used during IMRT optimization. The application of adaptive target margins (<5 mm) to an adaptive CTV determined 1 week into therapy minimizes the need for subsequent dose replanning.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Field-to-farm gate greenhouse gas emissions from corn stover production in the Midwestern U.S.

Measured field data were used to compare two allocation methods on life cycle greenhouse gas emissions from corn (Zea mays L.) stover production in the Midwest U.S. We used publicly-available crop yield, nitrogen fertilizer, and direct soil nitrous oxide emissions data from the USDA-ARS Resilient Economic Agricultural Practices research program. Field data were aggregated from 9 locations across 26 site-years for 3 stover harvest rates (no removal; moderate removal – 3.1 Mg ha –1 ; high removal – 7.2 Mg ha –1 ) and 2 tillage practices (conventional; reduced/no-till). Net carbon uptake by crops was computed from measured plant carbon content. Monte Carlo simulations sampled input distributions to assess variability in farm-to-gate GHG emissions. The base analysis assumed no change in soil organic carbon stocks. In all cases, net CO 2 uptake during crop growth and soil-respired CO 2 dominated system emissions. Emissions were most sensitive to co-product accounting method, with system expansion emissions ~15% lower than mass allocation. Regardless of accounting method, lowest emissions occurred for a moderate removal rate under reduced/no-till management. The absence of correlations between N fertilization rate and stover removal rate or soil N 2 O emissions in this study challenges the use of such assumptions typically employed in life cycle assessments Storage of all carbon retained on the field as SOC could reduce emissions by an additional 15%. Furthermore, our results highlight how variability in GHG emissions due to location and weather can overshadow the impact of farm management practices on field-to-farm gate emissions. Graphical abstract

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

GrainGNN: A dynamic graph neural network for predicting 3D grain microstructure

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically performed using multicomponent partial differential equations (PDEs) with moving interfaces. The inherent randomness of the PDE initial conditions (grain seeds) necessitates ensemble simulations to predict microstructure statistics, e.g., grain size, aspect ratio, and crystallographic orientation. Here, currently such ensemble simulations are prohibitively expensive and surrogates are necessary.In GrainGNN, we use a dynamic graph to represent interface motion and topological changes due to grain coarsening. We use a reduced representation of the microstructure using hand-crafted features; we combine pattern finding and altering graph algorithms with two neural networks, a classifier (for topological changes) and a regressor (for interface motion). Both networks have an encoder-decoder architecture; the encoder has a multi-layer transformer long-short-term-memory architecture; the decoder is a single layer perceptron.We evaluate GrainGNN by comparing it to high-fidelity phase field simulations for in-distribution and out-of-distribution grain configurations for solidification under laser power bed fusion conditions. GrainGNN results in 80%–90% pointwise accuracy; and nearly identical distributions of scalar quantities of interest (QoI) between phase field and GrainGNN simulations compared using Kolmogorov-Smirnov test. GrainGNN's inference speedup (PyTorch on single x86 CPU) over a high-fidelity phase field simulation (CUDA on a single NVIDIA A100 GPU) is 150×–2000× for 100-initial grain problem. Further, using GrainGNN, we model the formation of 11,600 grains in 220 seconds on a single CPU core.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The thermal regime of the Campi Flegrei magmatic system reconstructed through 3D numerical simulations

In this paper, we illustrate a quantitative conductive/convective thermal model incorporating a wide range of geophysical, petrological, geological, geochemical and isotopical observations that constrain the thermal evolution and present state of the Campi Flegrei caldera (CFc) magmatic system. The proposed model has been computed on the basis of the current knowledge of: (1) the volcanic and magmatic history of the volcano over the last 44 ka, (2) its underlying crustal structure, and (3) the physical properties of the erupted magmas. 3D numerical simulations of heat conduction and convection within heterogeneous rock/magma materials with evolving heat sources and boundary conditions that simulate magma rise from a deep (≥ 8 km depth) to shallow (2–6 km) reservoirs, magma chamber formation, magma extrusion, caldera collapse, and intra-caldera hydrothermal convection, have been carried out. The evolution of the CFc magmatic system through time has been simulated through different steps related to its changes in terms of depth, location and size of magma reservoirs and their replenishment. The thermal modeling results show that both heat conduction and convection have played an important role in the CFc thermal evolution, although with different timing. Finally, the simulated present heat distribution is in agreement with the measured geothermal profiles (Agip, 1987), reproduces the thermal gradient peaks at the CFc margins in correspondence to the anomalies in surface gradients (Corrado et al., 1998), and suggests temperatures of 700 °C at depth of 4 km in the central portion of the caldera, in agreement with the estimated temperature for the brittle-ductile transition (Hill, 1992).

3D conductive/convective model↗
DOE OSTI2018

An isothermal forming process with multi-stage variable speed for magnesium component assisted by sensitivity analysis

We have developed a multi-stage variable speed (MSV) isothermal forming process based on strain rate sensitivity (SRS) analysis, and successfully produced a large size of rib-web component of magnesium alloy from a cylindrical billet. The obtained rib-web component has been processed into parts for mechanical properties examination and the examination results met the standard of being safely used in aircrafts. The process parameters of the forming technology and microstructure change were explicitly linked by the SRS coefficient. The finite element (FE) simulation and SRS distribution were implemented to identify the relationship among process parameters, shaping characteristics, and microstructure development. The MSV speed process was employed for reducing the forming load, refining grain sizes and increasing the strength of the component. With the selected process parameters the maximum forming load was reduced to be less than 20 MN, which is 55.3% lower than that used in the same process with the initial constant speed unchanged. Fine dynamic recrystallization (DRX) were observed from all parts of the forged cover plate including the convex, ribs, and web region. It was also found that higher strain resulted in more uniform distribution of fine ß-Mg17Al12 precipitates and larger DRX volume fraction. Importantly the developed isothermal forming process with severe plastic deformation can be applied for obtaining grain refinement so improving the mechanical properties of Mg products.

Magnesium alloy, Isothermal forming, Multi-stage v↗
DOE OSTI2021

CFD-DEM study of bubble properties in a cylindrical fluidized bed of Geldart Group D particles and comparison with prior MRI data

Numerical simulations of a freely bubbling cylindrical fluidized bed are carried out using a coupled computational fluid dynamics and discrete element method (CFD-DEM) model and compared to recent experimental data. The experiments were conducted using high-resolution and high-frequency magnetic resonance imaging providing high-fidelity data of the bubbling within a central 10 mm slice of the bed. Qualitatively, we nd more regular (i.e., less chaotic) structures in the simulated beds than observed experimentally. Quantitatively, however, the bubble diameter and number of bubbles as a function of height within the bed is predicted well by the base model. Unfortunately, the regularity in the simulations manifests as a considerable discrepancy in the speed of the (dense) emulsion phase. The simulated velocity probability distribution functions show an accumulation of low-speed regions and deficiency of high-speed regions. A simple parametric study of the base model is also carried out considering many of the most common CFD-DEM modeling parameters. It is found that the fluid grid size, geometry resolution, transfer kernel and drag law did not have a significant effect on bubble or particle dynamics.

42 ENGINEERING↗
DOE OSTI2022

Liquid and Glass Phases of an Alkylguanidinium Sulfonate Hydrogen-Bonded Organic Framework

Glassy phases of framework materials feature unique and tunable properties that are advantageous for gas separation membranes, solid electrolytes, and phase-change memory applications. However, the structural and chemical diversity of porous frameworks that can be liquified and quenched into a glass has been limited by thermal decomposition at-or below-the high temperatures required to induce a melting transition. Utilizing a desymmetrization strategy, in this work we report a new guanidinium organosulfonate hydrogen-bonded organic framework (HOF) that melts and vitrifies below 100 °C. In this low-temperature regime, non-covalent interactions between guest molecules and the porous framework become a dominant contributor to the overall stability of the structure, resulting in unusual phase behavior such as guest dependent melting, glass, and recrystallization transitions. Through molecular dynamics simulations and pair distribution function analysis, we show that the local structure of the amorphous liquid and glass phase resembles that of the parent crystalline framework. Access to molten phases of framework materials at moderate temperatures should permit the use of more thermally sensitive functional groups and enhance the structural control and tunability that can be realized in network-forming glasses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Link Between CO 2 –Induced Wettability and Pore Architecture Alteration

Changes in pore (throat) size, surface roughness and mineralogy induced by supercritical-CO 2 -water-rock reactions impact petrophysical properties such as porosity, permeability, and especially wettability. Herein, we show that these changes directly impact relative permeability and capillary pressure curves, a fact rarely studied in the literature. In this work, we show that CO 2 contact angle changes emerge after Madison Limestone samples were soaked for 400 hours in CO 2 -enriched brine. Coreflooding results show that the water production rate and cumulative water production increased after the rock was exposed to carbonic acid. Moreover, the mercury capillary pressure decreased in meso- and macro-pores, indicating the increase of size in these pores due to reactions. This compounded wettability and pore network alteration can directly affect CO 2 injectivity, migration and storage capacity. Furthermore, this fundamental insight into CO 2 geological storage processes should aid practitioners to reduce uncertainties in forecasting CO 2 distribution via injection simulation.

58 GEOSCIENCES↗