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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

An electron Bernstein wave heating scheme for the Proto-MPEX linear device

Linear plasma devices, such as the Prototype Material Plasma Exposure eXperiment (Proto-MPEX), are an economic method to study plasma-material interactions under high heat and particle fluxes. The Proto-MPEX device at Oak Ridge National Laboratory is a high-density helicon plasma generator with additional resonant electron heating to study plasma-material interactions in ITER-like conditions. Here, we present modeling results of an electron Bernstein wave (EBW) heating scheme for this device using a microwave-based system. A 28 GHz injection system is available to provide power levels up to 100 kW injected into low electron temperature and high electron density plasmas. A modified version of the GENRAY ray-tracing code, GENRAY-C, has been used to determine the EBW and electron cyclotron heating wave accessibility for these overdense plasmas. Modeling has shown that greater than 80% of mode conversion from the ordinary mode to the EBW is possible for 28 GHz injection in Proto-MPEX. Calculations show that by utilizing the effects of Doppler-shifted resonance absorption, power deposition near the core is possible. Finally, significant collisional damping, leading to edge absorption, is expected to occur for neutral pressures >1.0 mTorr; however, experiments can be designed to minimize these effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Development of a neural network model for peeling–ballooning stability analysis in the KSTAR tokamak pedestals

The neural network model, MISHKA-NN is developed to mitigate the computational burden associated with the linear ideal magnetohydrodynamic (MHD) stability analysis of the pedestal based on the peeling–ballooning (P–B) model. By utilizing both 1D plasma profiles (current density, pressure gradient, and safety factor) and 0D parameters (plasma geometry, total current, and toroidal mode number), the model predicts linear growth rate of edge-localized ideal MHD instability in a given equilibrium state. By enabling the prediction of each instability within a second, the model reduces the time required for plotting a pedestal P–B stability diagram (j - α diagram) from approximately 100 CPU hours to a few CPU minutes. Notably, even with the utilization of parametric pressure and current profiles and plasma boundary shapes for the training dataset, the model shows a satisfactory level of performance in benchmarking the j - α diagram for the reconstructed equilibrium from a KSTAR tokamak experiment. We anticipate the model to serve as a versatile alternative to 2D linear MHD stability codes, alleviating numerical costs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Evolving Energy Efficient Convolutional Neural Networks

As deep neural networks have been deployed in more and more applications over the past half decade and are finding their way into an ever increasing number of operational systems, their energy consumption becomes a concern whether running in the datacenter or on edge devices. Hyperparameter optimization and automated network design for deep learning is a quickly growing field, but much of the focus has remained only on optimizing for the performance of the machine learning task. In this work, we demonstrate that the best performing networks created through this automated network design process have radically different computational characteristics (e.g. energy usage, model size, inference time), presenting the opportunity to utilize this optimization process to make deep learning networks more energy efficient and deployable to smaller devices. Optimizing for these computational characteristics is critical as the number of applications of deep learning continues to expand.

Young, Steven↗
DOE OSTI2014

SU-E-I-45: Reconstruction of CT Images From Sparsely-Sampled Data Using the Logarithmic Barrier Method

Purpose: To develop and investigate whether the logarithmic barrier (LB) method can result in high-quality reconstructed CT images using sparsely-sampled noisy projection data Methods: The objective function is typically formulated as the sum of the total variation (TV) and a data fidelity (DF) term with a parameter λ that governs the relative weight between them. Finding the optimized value of λ is a critical step for this approach to give satisfactory results. The proposed LB method avoid using λ by constructing the objective function as the sum of the TV and a log function whose augment is the DF term. Newton's method was used to solve the optimization problem. The algorithm was coded in MatLab2013b. Both Shepp-Logan phantom and a patient lung CT image were used for demonstration of the algorithm. Measured data were simulated by calculating the projection data using radon transform. A Poisson noise model was used to account for the simulated detector noise. The iteration stopped when the difference of the current TV and the previous one was less than 1%. Results: Shepp-Logan phantom reconstruction study shows that filtered back-projection (FBP) gives high streak artifacts for 30 and 40 projections. Although visually the streak artifacts are less pronounced for 64 and 90 projections in FBP, the 1D pixel profiles indicate that FBP gives noisier reconstructed pixel values than LB does. A lung image reconstruction is presented. It shows that use of 64 projections gives satisfactory reconstructed image quality with regard to noise suppression and sharp edge preservation. Conclusion: This study demonstrates that the logarithmic barrier method can be used to reconstruct CT images from sparsely-amped data. The number of projections around 64 gives a balance between the over-smoothing of the sharp demarcation and noise suppression. Future study may extend to CBCT reconstruction and improvement on computation speed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

A Grassroots Network and Community Roadmap for Interconnected Autonomous Science Laboratories for Accelerated Discovery

Scientific discovery is being revolutionized by AI and autonomous systems, yet current autonomous laboratories remain isolated islands unable to collaborate across institutions. We present the Autonomous Interconnected Science Lab Ecosystem (AISLE), a grassroots network transforming fragmented capabilities into a unified system that shorten the path from ideation to innovation to impact and accelerates discovery from decades to months. AISLE addresses five critical dimensions: (1) cross-institutional equipment orchestration, (2) intelligent data management with FAIR compliance, (3) AI-agent driven orchestration grounded in scientific principles, (4) interoperable agent communication interfaces, and (5) AI/ML-integrated scientific education. By connecting autonomous agents across institutional boundaries, autonomous science can unlock research spaces inaccessible to traditional approaches while democratizing cutting-edge technologies. This paradigm shift toward collaborative autonomous science promises breakthroughs in sustainable energy, materials development, and public health.

Ferreira da Silva, Rafael [Oak Ridge National Labo↗
DOE OSTI2019

Solving discontinuous problems with pseudospectral methods [Slides]

Pseudospectral methods are a highly accurate means of solving continuous problems. They suffer the Gibbs’ phenomenon in presence of discontinuities. The Gibbs phenomenon can be robustly removed in post-processing via edge detection and mollification (arXiv:1712.09952, Piotrowska et al. in prep.) Taking advantage of the robustness of mollification, we are currently extending our working framework to 2D.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Chemical Modeling of the Capture of Radioiodine Species

Iodine is a common fission product resulting from the transmutation of uranium fuel in nuclear power reactors. The short-lived radioactive isotope, 131 I, with a half-life of around eight days, would be a particular health concern if released into the environment. Capture materials, such as activated carbon, are used routinely in nuclear power plants and medical isotope production facilities to remove this hazard during normal operations to reduce emissions to acceptable levels. Iodine, unlike other common fission products such as noble gases, is challenging because of the wide range of molecular forms and oxidation states (from +VII in IF 7 to -I in iodide) that it displays, which can interconvert both in the gas phase and in the solution phase for example. The work in this project is focused on three computational tasks. In the first, we consider the binding of iodine-containing molecules of varying oxidation states to the major component of activated carbon – pristine graphene-like sheets. The second task focused on molecular binding and possible chemical transformations resulting from the reaction of molecular iodine with chemical functional groups on the edge of the graphene sheets or surface defects in the sheet itself. The final task was associated with radiolytic breakdown of 131 I to 131 Xe in iodine containing molecules and investigated the resulting molecular fragmentation process both in the gas phase and on the graphene-like surface. For each of the tasks, the intent was to learn about the thermodynamics and kinetics of the chemical transformations and use the calculations to provide parameters for input into kinetic models describing these processes for interpretation of experimental data in future work.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2019

Computational experiments to characterize bubble formation and movement in waste glass foam layer

Computer simulation experiments are a valuable complement to physical experimentation for systems where there is limited access to quantities of interest. The motivation for this work is to characterize the fluid dynamic and heat transfer processes that affect melt rate of waste slurry during vitrification, which can limit the throughput rate of the melter. Heat transfer to the cold cap from the molten glass below this layer is an important factor determining melt rate. In this study, computational fluid dynamics is used to elucidate the behavior of gas-filled cavities that form underneath the cold cap in a laboratory-scale waste glass melter. The cold cap consists of a reacting feed layer above a foam layer. The cavities are a result of coalesced gases from collapsing primary foam and air from forced convection bubblers. Bubbles in the foam layer move horizontally with the circulation pattern of the melt and escape around the edges of the cold cap to the plenum above. The effects of varying thermophysical properties and foam parameters based on the bounds of high-level waste glass formulations were explored. Using the DAKOTA toolkit, a Latin hypercube space-filling design was used to randomly distribute samples in bins to achieve good coverage over the parameter space with minimal points. Using the results from the set of simulations, a Gaussian process model with a linear trend was used to create response surfaces for several key quantities of interest, including temperatures, temperature gradients, velocities, and foam extent beneath the cold cap.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

High Performance Computing Facility Operational Assessment, FY 2011 Oak Ridge Leadership Computing Facility

Oak Ridge National Laboratory's Leadership Computing Facility (OLCF) continues to deliver the most powerful resources in the U.S. for open science. At 2.33 petaflops peak performance, the Cray XT Jaguar delivered more than 1.5 billion core hours in calendar year (CY) 2010 to researchers around the world for computational simulations relevant to national and energy security; advancing the frontiers of knowledge in physical sciences and areas of biological, medical, environmental, and computer sciences; and providing world-class research facilities for the nation's science enterprise. Scientific achievements by OLCF users range from collaboration with university experimentalists to produce a working supercapacitor that uses atom-thick sheets of carbon materials to finely determining the resolution requirements for simulations of coal gasifiers and their components, thus laying the foundation for development of commercial-scale gasifiers. OLCF users are pushing the boundaries with software applications sustaining more than one petaflop of performance in the quest to illuminate the fundamental nature of electronic devices. Other teams of researchers are working to resolve predictive capabilities of climate models, to refine and validate genome sequencing, and to explore the most fundamental materials in nature - quarks and gluons - and their unique properties. Details of these scientific endeavors - not possible without access to leadership-class computing resources - are detailed in Section 4 of this report and in the INCITE in Review. Effective operations of the OLCF play a key role in the scientific missions and accomplishments of its users. This Operational Assessment Report (OAR) will delineate the policies, procedures, and innovations implemented by the OLCF to continue delivering a petaflop-scale resource for cutting-edge research. The 2010 operational assessment of the OLCF yielded recommendations that have been addressed (Reference Section 1) and where appropriate, changes in Center metrics were introduced. This report covers CY 2010 and CY 2011 Year to Date (YTD) that unless otherwise specified, denotes January 1, 2011 through June 30, 2011. User Support remains an important element of the OLCF operations, with the philosophy 'whatever it takes' to enable successful research. Impact of this center-wide activity is reflected by the user survey results that show users are 'very satisfied.' The OLCF continues to aggressively pursue outreach and training activities to promote awareness - and effective use - of U.S. leadership-class resources (Reference Section 2). The OLCF continues to meet and in many cases exceed DOE metrics for capability usage (35% target in CY 2010, delivered 39%; 40% target in CY 2011, 54% January 1, 2011 through June 30, 2011). The Schedule Availability (SA) and Overall Availability (OA) for Jaguar were exceeded in CY2010. Given the solution to the VRM problem the SA and OA for Jaguar in CY 2011 are expected to exceed the target metrics of 95% and 90%, respectively (Reference Section 3). Numerous and wide-ranging research accomplishments, scientific support, and technological innovations are more fully described in Sections 4 and 6 and reflect OLCF leadership in enabling high-impact science solutions and vision in creating an exascale-ready center. Financial Management (Section 5) and Risk Management (Section 7) are carried out using best practices approved of by DOE. The OLCF has a valid cyber security plan and Authority to Operate (Section 8). The proposed metrics for 2012 are reflected in Section 9.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2014

SU-E-T-378: Limits and Possibilities of a Simplistic Approach to Whole Breast Radiation Therapy Planning

Purpose: Challenges for radiation therapy in developing countries include unreliable infrastructure and high patient load. We propose a system to treat whole breast in the prone position without computed tomography and/or planning software. Methods: Six parameters are measured using calipers and levels with the patient prone in the treatment position. (1) The largest separation; (2) the angle that separation makes with the horizontal; (3) the separation 2 cm posterior to the nipple; (4) the vertical distance between these two separations; (5) the sup/inf length and (6) angle of the desired posterior field edge. The data in (5) (6) and (2) provide field length, collimator and gantry angles. Isocenter is set to the midpoint of (1), anterior jaw setting is 20cm (half-beam setup), and the dose is prescribed to a point 1.5 cm anterior to isocenter. MUs and wedge angles are calculated using an MU calculator and by requiring 100% dose at that point and 100-105% at the midpoint of (3). Measurements on 30 CT scans were taken to obtain the data 1-6. To test the resulting MU/wedge combinations, they were entered into Eclipse (Varian) and dose distributions were calculated. The MU/wedge combinations were recorded and tabulated. Results: Performing a dose volume histogram analysis, the contoured breast V95 was 90.5%, and the average V90 was 94.1%. The maximum dose never exceeded 114.5%, (average 108%). The lung V20 was <5% for 96.7%, and the heart V5 was <10% for 93.3% of our sample. Conclusion: A method to provide prone whole breast treatment without CT-planning was developed. The method provides reasonable coverage and normal tissue sparing. This approach is not recommended if imaging and planning capabilities are available; it was designed to specifically avoid the need for CT planning and should be reserved to clinics that need to avoid that step.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Parallel algorithms for finding connected components using linear algebra

Finding connected components is one of the most widely used operations on a graph. Optimal serial algorithms for the problem have been known for half a century, and many competing parallel algorithms have been proposed over the last several decades under various different models of parallel computation. This paper presents a class of parallel connected-component algorithms designed using linear-algebraic primitives. These algorithms are based on a PRAM algorithm by Shiloach and Vishkin and can be designed using standard GraphBLAS operations. Here, we demonstrate two algorithms of this class, one named LACC for Linear Algebraic Connected Components, and the other named FastSV which can be regarded as LACC’s simplification. With the support of the highly-scalable Combinatorial BLAS library, LACC and FastSV outperform the previous state-of-the-art algorithm by a factor of up to 12x for small to medium scale graphs. For large graphs with more than 50B edges, LACC and FastSV scale to 4K nodes (262K cores) of a Cray XC40 supercomputer and outperform previous algorithms by a significant margin. This remarkable performance is accomplished by (1) exploiting sparsity that was not present in the original PRAM algorithm formulation, (2) using high-performance primitives of Combinatorial BLAS, and (3) identifying hot spots and optimizing them away by exploiting algorithmic insights.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Models for Single–Site Heterogeneous Catalysts on Carbon: MoO 2 Epoxidation Catalyst Anchored to a Fullerene

Single-site molybdenum dioxo catalysts, fullerenol/MoO 2 , are prepared via grafting precursor (DME)MoO 2 Cl 2 onto a highly polyhydroxylated fullerene (ful) and an isomerically-pure and well-defined fullerene (ful*). These catalyst structures are characterized by ICP-OES, XPS, XANES, EXAFS, DRIFT, Raman, and NMR spectroscopy, and DFT. Mo 3d 5/2 XPS and Mo K-edge XANES assign the oxidation state as Mo(VI). Mo EXAFS data fitting reveals two Mo=O double and two Mo–O single bonds at distances of 1.7 and 1.9 Å, respectively, while an Mo=O stretchingl mode is observed at ~950 cm –1 by DRIFT and Raman spectroscopy. These data align well with DFT computational results, supporting the proposed catalyst structure as Fullerene(-μ-O-) 2 M(=O) 2 . Additionally, DFT provides insight into the energetically favorable grafting sites for an isomerically pure fullerenol. The scope of fullerenol/MoO 2 mediated alkene epoxidation includes abiotic alkenes, natural occurring terpenes, and conjugated olefins. For cyclooctene the rate law is first-order in [Mo], near first order in [olefin] and zero-order in [t-butyl hydroperoxide]. A plausible reaction mechanism involves peroxide addition first and then cyclooctene addition directly across the peroxo bond forming the epoxide product, consistent with DFT computation. Overall, fullerenol/MoO 2 shows promise as a sustainable and structurally well-defined system with versatile catalytic activity and good epoxidation recyclability.

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

From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation

Dislocations are the primary carriers of plasticity in metallic materials. Understanding the basic mechanisms for dislocation movement is paramount to predicting the material mechanical response. Relying on atomistic simulations, we observe a transition from non-Arrhenius to Arrhenius behavior in the rate of an edge dislocation overcoming the long-range elastic interaction with a prismatic loop in tungsten. Close to the critical resolved shear stress, the process shows a non-Arrhenius behavior at low temperatures. However, as the temperature increases, the activation entropy starts to dominate, leading to a traditional Arrhenius-like behavior. Here, we have computed the activation entropy analytically along the minimum energy path following Schoeck’s method, which captures the cross-over between anti-Arrhenius and Arrhenius domains. Also, the Projected Average Force Integrator (PAFI), another simulation method to compute free energies along an initial transition path, exhibits considerable concurrence with Schoeck’s formalism. We conclude that entropic effects need to be considered to understand processes involving dislocations bypassing elastic barriers close to the critical resolved shear stress. More work needs to be performed to fully understand the discrepancies between Schoeck’s and PAFI compared to molecular dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using lifetime of point defects for dislocation bias in bcc Fe

The interaction between dislocations and point defects is key to deformation processes and microstructural evolution of structural materials. In this work, we compute the lifetime of point defects to describe their interaction with dislocations. This approach can accurately account for the effects of the dislocation core and anisotropic defect dynamics to accumulatively determine the capture efficiency, sink strength, and dislocation bias at different temperatures and dislocation densities. Particularly, the absorption of point defects by straight screw and edge dislocations in a model bcc iron system is studied. The maximum swelling rates based on the obtained bias factors are in close agreement with a variety of experimental measurements, including both neutron and ion-irradiation data, especially when considering the survival fraction for point defects from displacement cascades. Further, this approach applies to many other processes and sinks, such as dislocation loops and interfaces, providing a powerful means to develop fundamental insights critical for improving radiation resistance and mechanical properties of structural materials through controlling defect interaction and evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2019

DCA++: A software framework to solve correlated electron problems with modern quantum cluster methods

We present the first open release of the DCA++ project, a high-performance research software framework to solve quantum many-body problems with cutting edge quantum cluster algorithms. DCA++ implements the dynamical cluster approximation (DCA) and its DCA extension with a continuous self-energy. The algorithms capture nonlocal correlations in strongly correlated electron systems, thereby giving insight into high-$T_c$ superconductivity. The code’s scalability allows efficient usage of systems at all scales, from workstations to leadership computers. With regard to the increasing heterogeneity of modern computing machines, DCA++ provides portable performance on conventional and emerging new architectures, such as hybrid CPU–GPU, sustaining multiple petaflops on ORNL’s Titan and CSCS’ Piz Daint supercomputers. Moreover, we show how sustainable and scalable development of the code base has been achieved by adopting standard techniques of the software industry. These include employing a distributed version control system, applying test-driven development and following continuous integration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Design and Analysis of an Integrated Additively Manufactured Test Article for Plasma-Facing Components

Current plasma-facing components (PFCs) used in helium-cooled divertor modules are complex structures with tungsten tile, steel sleeve components, and cartridges, all assembled in a helium-cooled multiple jet (HEMJ) structure. The goal of this project is to simplify the complex PFC design using additive manufacturing techniques to create a single integrated tungsten test article. Apart from the flexibility this opens up in exploring a wide array of geometries for the article, having a single integrated article significantly reduces the number of joints and parts in the article, thus reducing chances of leaks. A process called electron beam melting has shown to produce very high-density samples and unique geometries, enabling HEMJ or similar designs. To validate and optimize this novel design, the model underwent a series of computational fluid dynamics and finite element analysis simulations to replicate steady-state heat flux in the divertors. The simulations presented in this study consider a steady-state base heat flux of 5 MW/m 2 , with water serving as the coolant. Future research will explore the use of helium as a coolant, simulate edge-localized-mode conditions, and include experimental validation. Since 3D-printed tungsten is anisotropic, the build direction versus build plane of the article are taken into consideration for the test article strength. Because of the high operating temperatures and low ductility of tungsten, thermal creep and brittle fracture are important failure mechanisms to consider. In conclusion, the cap is evaluated with various flow velocities and nozzle diameters, and an optimal design choice is made for which this cap will survive the divertor conditions with a conservative safety margin.

Divertor↗
DOE OSTI2013

NO FLARES FROM GAMMA-RAY BURST AFTERGLOW BLAST WAVES ENCOUNTERING SUDDEN CIRCUMBURST DENSITY CHANGE

Afterglows of gamma-ray bursts are observed to produce light curves with the flux following power-law evolution in time. However, recent observations reveal bright flares at times on the order of minutes to days. One proposed explanation for these flares is the interaction of a relativistic blast wave with a circumburst density transition. In this paper, we model this type of interaction computationally in one and two dimensions, using a relativistic hydrodynamics code with adaptive mesh refinement called RAM, and analytically in one dimension. We simulate a blast wave traveling in a stellar wind environment that encounters a sudden change in density, followed by a homogeneous medium, and compute the observed radiation using a synchrotron model. We show that flares are not observable for an encounter with a sudden density increase, such as a wind termination shock, nor for an encounter with a sudden density decrease. Furthermore, by extending our analysis to two dimensions, we are able to resolve the spreading, collimation, and edge effects of the blast wave as it encounters the change in circumburst medium. In all cases considered in this paper, we find that a flare will not be observed for any of the density changes studied.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Effects of equilibrium pressure on plasma response to RMPs in a spherical tokamak

This study presents a comprehensive analysis of the equilibrium pressure on the plasma response to resonant magnetic perturbations (RMPs) in the spherical tokamak (ST) MAST-U, employing both single-fluid and MHD-kinetic hybrid models (implemented via the MARS-F/K codes). As a key finding, the study identifies two different pressure-driven eigenmodes, exhibiting Sturmian property, that affect the Troyon no-wall limits for the onset of the n = 1 and n = 2 ( n is the toroidal mode number) ideal external kink instabilities as well as the corresponding plasma response to the applied RMP. With increasing equilibrium pressure, the plasma response to RMPs is significantly enhanced in the ST plasma, particularly in the high-pressure regime where kinetic effects strongly stabilize the external kink instability. The Troyon no-wall limit divides the plasma response into two regions: well below the limit, the response amplitudes and trends (versus pressure) are similar between the fluid and kinetic models; as the equilibrium pressure approaches the Troyon limit, the kinetic model predicts significant amplification of the RMP field, up to 30 times for cases considered. A relatively weak dependence of the optimal coil phasing on the equilibrium pressure is computed in this ST plasma, similar to the trend obtained for the conventional aspect ratio devices. These findings underscore the importance of incorporating kinetic effects in accurate prediction of the plasma response to RMPs in high-pressure ST tokamak plasmas and provide a theoretical basis for optimizing RMP-based control of the edge-localized modes in future ST devices.

RMP↗