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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Innovative Natural Gas Technologies For Efficiency Gain In Reliable And Affordable Thermochemical Electricity Generation (INTEGRATE)

Hyper is a cutting-edge system that pairs computational models that simulate the response of different systems with physical components such as sensors and actuators to transfer said calculated response to the HyPer facility. Computational models must operate in real-time in order to resolve the system response when coupled to physical hardware. Real-time is defined by the minimal HyPer system response time of Δt = 0.080 s. The integration of these models serves as a foundation for performance characterization based on real-world SOFC hardware and paves the way for comprehensive fuel flexibility studies. This report underscores the innovative approach to cyber-physical system deployment at NETL’s HyPer Facility, highlighting the critical role of computational models in enhancing the performance and adaptability of energy technologies.

03 NATURAL GAS↗
DOE OSTI2020

Computer-aided classification of suspicious pigmented lesions using wide-field images

Early identification of melanoma is conducted through whole-body visual examinations to detect suspicious pigmented lesions, a situation that fluctuates in accuracy depending on the experience and time of the examiner. Computer-aided diagnosis tools for skin lesions are typically trained using pre-selected single-lesion images, taken under controlled conditions, which limits their use in wide-field scenes. Here, we propose a computer-aided classifier system with such input conditions to aid in the rapid identification of suspicious pigmented lesions at the primary care level. 133 patients with a multitude of skin lesions were recruited for this study. All lesions were examined by a board-certified dermatologist and classified into “suspicious” and “non-suspicious”. A new clinical database was acquired and created by taking Wide-Field images of all major body parts with a consumer-grade camera under natural illumination condition and with a consistent source of image variability. 3–8 images were acquired per patient on different sites of the body, and a total of 1759 pigmented lesions were extracted. A machine learning classifier was optimized and build into a computer aided classification system to binary classify each lesion using a suspiciousness score. In a testing set, our computer-aided classification system achieved a sensitivity of 100% for suspicious pigmented lesions that were later confirmed by dermoscopy examination (“SPL_A”) and 83.2% for suspicious pigmented lesions that were not confirmed after examination (“SPL_B”). Sensitivity for non-suspicious lesions was 72.1%, and accuracy was 75.9%. With these results we defined a suspiciousness score that is aligned with common macro-screening (naked eye) practices. This work demonstrates that wide-field photography combined with computer-aided classification systems can distinguish suspicious from non-suspicious pigmented lesions, and might be effective to assess the severity of a suspicious pigmented lesions. We believe this approach could be useful to support skin screenings at a population-level.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations

Nanoscale design of complex oxide heterostructures and thin films is imperative as they have significant promise in novel technological applications. A coherent interface is formed in oxide heterostructures with small mismatches, and the lattice mismatch is completely compensated by elastic strain. In semi-coherent oxide heterostructures, when an epitaxial layer is grown on the substrate above the critical thickness of the film, misfit dislocations are formed to mitigate the strain between the two materials with dissimilar lattice constants. Key properties of semi-coherent oxide heterostructures are influenced or even controlled by the presence of misfit dislocations. Thus, it is critical to understand the atomic-scale structure of semi-coherent oxide heterostructures, specifically the structure of misfit dislocations that are ubiquitous at such heterointerfaces. Numerous state-of-the-art experiments have reported emergent phenomena at semi-coherent oxide heterostructures, wherein misfit dislocations play a crucial role. Yet, their atomic-scale and nanoscale structure is not always discernable from experiments. Because of large system sizes, computational studies dedicated to examining misfit dislocations in semi-coherent oxide heterostructures are still in their infancy. This review aims to summarize the recent advancements and challenges involved in computational studies elucidating the atomic-scale structure of misfit dislocations in semi-coherent oxide heterostructures and motivate future computational efforts.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

A modified electrolyte non-random two-liquid model with analytical expression for excess enthalpy: Application to the MEA-H 2 O-CO 2 system

We report accurate thermodynamic properties of electrolyte systems are critical for the design and operation of many chemical processes. A comprehensive description of the thermodynamic framework for multi-electrolyte mixed solvent systems is presented, where the parameter structure of the symmetric electrolyte-Non-Random Two Liquid (e-NRTL) model is reformulated and a thermodynamically consistent and analytically derived formulation for the excess enthalpy is developed from the e-NRTL model. The refined parameter structure of the e-NRTL model avoids numerical singularities of the analytical formulation for the excess enthalpy in the absence of ionic species and extends the derived excess enthalpy formulation to non-electrolyte systems. The thermodynamic framework is demonstrated for the MEA-H 2 O-CO 2 case study using experimental data on thermodynamic quantities for the binary MEA-H 2 O system and the ternary MEA-H 2 O-CO 2 system. The model is implemented in Pyomo and will be available for release in the Institute for the Design of Advanced Energy Systems (IDAES) computational platform.

Monoethanolamine↗
DOE OSTI2019

Evaluating Quality of Service Traffic Classes on the Megafly Network

An emerging trend in High Performance Computing (HPC) systems that use hierarchical topologies (such as dragonfly) is that the applications are increasingly exhibiting high run-to-run performance variability. This poses a significant challenge for application developers, job schedulers, and system maintainers. One approach to address the performance variability is to use newly proposed network topologies such as megafly (or dragonfly+) that offer increased path diversity compared to a traditional fully connected dragonfly. Yet another approach is to use quality of service (QoS) traffic classes that ensure bandwidth guarantees. In this work, we select HPC application workloads that have exhibited performance variability on current 2-D dragonfly systems. We evaluate the baseline performance expectations of these workloads on megafly and 1-D dragonfly network models with comparably similar network configurations. Our results show that the megafly network, despite using fewer virtual channels (VCs) for deadlock avoidance than a dragonfly, performs as well as a fully connected 1-D dragonfly network. We then exploit the fact that megafly networks require fewer VCs to incorporate QoS traffic classes. We use bandwidth capping and traffic differentiation techniques to introduce multiple traffic classes in megafly networks. In some cases, our results show that QoS can completely mitigate application performance variability while causing minimal slowdown to the background network traffic.

Mubarak, Misbah↗
DOE OSTI2022

RDPM: An Extensible Tool for Resilience Design Patterns Modelling

Resilience to faults, errors, and failures in extreme-scale high-performance computing (HPC) systems is a critical challenge. Resilience design patterns offer a new, structured hardware and software design approach for improving resilience. While prior work focused on developing performance, reliability, and availability models for resilience design patterns, this paper extends it by providing a Resilience Design Patterns Modeling (RDPM) tool which allows (1) exploring performance, reliability, and availability of each resilience design pattern, (2) offering customization of parameters to optimize performance, reliability, and availability, and (3) allowing investigation of trade-off models for combining multiple patterns for practical resilience solutions.

Kumar, Mohit↗
DOE OSTI2018

Pattern-based Modeling of High-Performance Computing Resilience

With the growing scale and complexity of high-performance computing (HPC) systems, resilience solutions that ensure continuity of service despite frequent errors and component failures must be methodically designed to balance the reliability requirements with the overheads to performance and power. Design patterns enable a structured approach to the development of resilience solutions, providing hardware and software designers with the building block elements for the rapid development of novel solutions and for adapting existing technologies for emerging, extreme-scale HPC environments. In this paper, we develop analytical models that enable designers to evaluate the reliability and performance characteristics of the design patterns. These models are particularly useful in building a unified framework that analyzes and compares various resilience solutions built using a combination of patterns.

Hukerikar, Saurabh↗
DOE OSTI2022

Holevo information and ensemble theory of gravity

Holevo information is an upper bound for the accessible classical information of an ensemble of quantum states. In this work, we use Holevo information to investigate the ensemble theory interpretation of quantum gravity. We study the Holevo information in random tensor network states, where the random parameters are the random tensors at each vertex. Based on the results in random tensor network models, we propose a conjecture on the holographic bulk formula of the Holevo information in the gravity case. As concrete examples of holographic systems, we compute the Holevo information in the ensemble of thermal states and thermo-field double states in the Sachdev-Ye-Kitaev model. The results are consistent with our conjecture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Holographic measurement in CFT thermofield doubles

We extend the results of arXiv:2209.12903 by studying local projective measurements performed on subregions of two copies of a CFT 2 in the thermofield double state and investigating their consequences on the bulk double-sided black hole holographic dual. We focus on CFTs defined on an infinite line and consider measurements of both finite and semi-infinite subregions. In the former case, the connectivity of the bulk spacetime is preserved after the measurement. In the latter case, the measurement of two semi-infinite intervals in one CFT or of one semi-infinite interval in each CFT can destroy the Einstein-Rosen bridge and disconnect the bulk dual spacetime. In particular, we find that a transition between a connected and disconnected phase occurs depending on the relative size of the measured and unmeasured subregions and on the specific Cardy state the measured subregions are projected on. We identify this phase transition as an entangled/disentangled phase transition of the dual CFT system by computing the post-measurement holographic entanglement entropy between the two CFTs. We also find that bulk information encoded in one CFT in the absence of measurement can sometimes be reconstructed from the other CFT when a measurement is performed, or can be erased by the measurement. Finally, we show that a purely CFT calculation of the Renyi entropy using the replica trick yields results compatible with those obtained in our bulk analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

A Model Study of Substrate Effect on the Neutron-Scattering Spectra of Ferromagnetic Ordered Graphene

Graphene as a possible new magnetic material has stimulated research interest for application in spintronic devices. Pristine graphene does not show magnetism due to equivalence of the two sub-lattices of carbon atoms. It is predicted that impurity effects, substrate-induced gap, and defects, are expected to produce in-equivalence in two carbon sub-lattices leading to magnetism. The spins on the same sub-lattices are found to exhibit ferromagnetic order and spins of different sub-lattices are found to exhibit anti-ferromagnetic order. We consider here impurity and substrate effects as the cause of generation of magnetism in graphene. We report here a microscopic tight-binding study of frequency-dependent neutron scattering spectra for ferromagnetic ordering in the graphene systems. The tight-binding Hamiltonian consists of electron hoppings upto third nearest neighbors and substrate and impurity effects in the presence of Coulomb interaction of electrons separately at two in-equivalent A and B sub-lattices of graphene. We calculate the two-particle electron Green’s functions by using Zubarev’s Green’s function technique. The frequency-dependent scattering intensity of the system is computed numerically. The spectra displays a sharp peak at the neutron momentum transfer energy at low energies and another higher-energy peak appearing at substrate-induced gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Magnetic Susceptibility and Neutron Scattering of Graphene in Antiferromagnetic State: a Tight-Binding Approach

We address here a tight-binding model study of the frequency-dependent antiferromagnetic spin susceptibility for the graphene systems. The Hamiltonian consists of electron hopping up to the third-nearest-neighbors, substrate and impurity effects in presence of electron-electron interactions at A and B sub-lattices. To calculate susceptibility, we evaluate the two-particle electron Green’s function by using Zubarev’s Green’s function technique. The frequency-dependent antiferromagnetic susceptibility of the system is computed numerically by taking 1000 X 1000 grid points of the electron momentum. The susceptibility displays a sharp peak at the neutron momentum transfer energy at low energies and another higher-energy peak associated with the substrate-induced gap. The evolution of these two peaks are investigated by varying neutron wave vector, Coulomb correlation energy, substrate-induced gap, electron hopping integrals and A- and B-site electron-doping concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Consequences and benefits of utilizing continuous vibro-impact representations in constrained pipeline conveying fluid systems

Here, the effectiveness of continuous vibro-impact forcing representations for the cantilevered pipe that conveys fluid is explored and analyzed. The previously accepted forcing model utilizing a smoothened trilinear spring is estimated using three continuous forcing representations, namely, polynomial, rational polynomial, and hyperbolic tangent. The accuracy of the estimated forcing functions is investigated and analyzed by calculating the root mean square error, and bifurcation diagrams are generated and compared to the nominal system. Additionally, the dynamic response of the system is further characterized using Poincare maps, power spectra, and basins of attraction. Once all continuous forcing representations are analyzed and compared to the nominal system, the computational cost of each method is examined, and further limitations of the hyperbolic tangent method are discovered. It is proved that the hyperbolic tangent forcing representation most accurately captures the dynamic response of the pipeline, and the least accurate representation is the rational polynomial representation. Additionally, considerable computational cost is saved when employing the hyperbolic tangent representation compared to the discontinuous representation.

42 ENGINEERING↗
DOE OSTI2018

Influence of Magnetically Conjugate Fragments of Auroral Emission Images on the Accuracy of Determining E{sub av} of Precipitating Electrons

Results of magnetic conjugation of image fragments of auroral emissions at different altitudes along the magnetic field lines and preliminary results of evaluation of their influence on the accuracy of remote mapping of energy characteristics of precipitating electrons are presented. The results are obtained using the code of tracing being an integral part of the software Vector M intended for calculation of accompanying, geophysical, and astronomical information for the center of mass of a space vehicle (SV) and remote observation of aurora by means of Aurovisor-VIS/MP imager onboard the SV Meteor-MP to be launched.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Snowmass 2021 Computational Frontier CompF4 Topical Group Report Storage and Processing Resource Access

Computing plays a significant role in all areas of high energy physics. The Snowmass 2021 CompF4 topical group's scope is facilities R&D, where we consider "facilities" as the computing hardware and software infrastructure inside the data centers plus the networking between data centers, irrespective of who owns them, and what policies are applied for using them. In other words, it includes commercial clouds, federally funded High Performance Computing (HPC) systems for all of science, and systems funded explicitly for a given experimental or theoretical program. This topical group report summarizes the findings and recommendations for the storage, processing, networking and associated software service infrastructures for future high energy physics research, based on the discussions organized through the Snowmass 2021 community study.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Coupling laser physics to radiation-hydrodynamics

In order to accurately model implosion hydrodynamics in a radiation-hydrodynamics code, it is essential to include accurate accounting for energy deposition physics. In inertial confinement fusion (ICF), where capsules are driven by lasers or laser-driven x-rays, energy deposition profiles and energy transport have a strong impact on the development and evolution of capsule dynamics and hydrodynamic instabilities. Nevertheless, accurately modeling laser beam propagation in radiation-hydrodynamics codes presents unique challenges associated with disparate resolution requirements, the potential to seed spurious noise in highly unstable systems, and computational expense. We discuss a new method for coupling laser ray-tracing physics to a radiation hydrodynamics code, developed in the process of implementing the Mazinisin laser ray-trace into the xRAGE radiation hydrodynamics code. In contrast to previous approaches, in which laser ray-tracing is performed on the radiation-hydrodynamics mesh, our method involves a mesh generation and evolution strategy that addresses the unique requirements of the laser ray-trace in a separate mesh, enabling performance enhancements and strategies to reduce noise seeded by the discretization of beams into computational rays. In addition, we have employed several methods to ensure that spurious mesh imprinting is minimized. These involved optimizing the laser and radiation-hydrodynamics meshes as well as interpolation between them and requires the use of an exact initialization method for the radiation-hydrodynamics mesh. Furthermore, these techniques have enabled efficient computation of laser-driven implosions and other experiments with minimal introduction of spurious noise.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Investigation of grid-based vorticity-velocity large eddy simulation off-body solvers for application to overset CFD

Accurately predicting unsteady wakes and vortex-dominated flows is essential to a wide range of engineering applications, including aircraft, rotorcraft, shipboard operations, bio-inspired unsteady flight and propulsion, wind turbines, and urban flows. While current CFD software can model the complete flow field and wake system, the computational costs incurred in high Reynolds number unsteady turbulent flow simulations often remain prohibitive for routine engineering use, particularly for applications involving moving components. Prior work has demonstrated that by adopting a vorticity-velocity formulation in a grid-based off-body flow solver (VorTran-M and VorTran-M2) one can lower these costs by several orders of magnitude when compared to conventional approaches. This paper describes the extensions made to VorTran-M2 to support turbulent flows, and associated benchmarking activity to assess its performance for problems involving strong stretching and diffusion processes, whose competing contributions to the vorticity field are core drivers of turbulent flow evolution. Predictions are presented for: (i) the Kida-Pelz problem whose inviscid form is of mathematical interest due to its apparent formation of singular flow in finite time; and (ii) the Taylor Green vortex arrangement, which has been extensively studied as a fundamental simulation challenge in the turbulent modeling community. Here, the results are used to evaluate the overall predictive ability and performance of two sub-grid scale models incorporated into VorTran-M2. Results indicate that the computational cost savings seen previously for inviscid and convection dominated problems extend to turbulent flow simulations supporting the viability of VorTran-M2 as a low cost means for accurately modeling the far-field and background flow, particularly when long duration vorticity evolution is of interest.

42 ENGINEERING↗
DOE OSTI2020

Optogenetics and biosensors set the stage for metabolic cybergenetics

We report cybergenetic systems use computer interfaces to enable feed-back controls over biological processes in real time. The complex and dynamic nature of cellular metabolism makes cybergenetics attractive for controlling engineered metabolic pathways in microbial fermentations. Cybergenetics would not only create new avenues of research into cellular metabolism, it would also enable unprecedented strategies for pathway optimization and bioreactor operation and automation. Implementation of metabolic cybergenetics, however, will require new capabilities from actuators, biosensors, and control algorithms. The recent application of optogenetics in metabolic engineering, the expanding role of genetically encoded biosensors in strain development, and continued progress in control algorithms for biological processes suggest that this technology will become available in the not so distant future.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

GDB: A global 3D two-fluid model of plasma turbulence and transport in the tokamak edge

Here, the global drift-ballooning (GDB) code is developed to study tokamak edge low frequency turbulence and transport, and their relationship to global profile evolution. The code employs a 3D electromagnetic fluid model that does not discriminate between equilibrium and perturbative contributions, capturing arbitrary amplitude fluctuations. Primitive plasma variables, including the flow profiles, are evolved self-consistently in both closed-flux surfaces and the scrape-off-layer (SOL). A suite of numerical techniques described here handle the linear and non-linear components of the model efficiently so as to support realistic discharge parameters (such as realistic deuterium mass ratio √m i /m e ≈ 60) and yield good scaling on high performance computing (HPC) systems. GDB resolves turbulence slower than the ion gyrofrequency in simulations that capture the millisecond-scale evolution of global plasma profiles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗