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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impacts of the morphology of new neighborhoods on microclimate and building energy

In anticipation of emerging global urbanization and consequent increases in energy use and carbon dioxide emissions, better understanding and quantification of climate effects on energy use in cities are needed, requiring coordinated research into large-scale, regional, and microclimate impacts to and from the city structure. The methodology described here addresses this need by (1) demonstrating a process for creating and testing example morphologies for new neighborhoods for their impact on local and regional meteorology within a two-way-coupled four-domain nested mesoscale weather model (6 km horizontal resolution outer domain, 90 m horizontal innermost domain) and (2) allocating resulting building-level meteorological profiles to each building in a neighborhood for parallel computation of building-by-building energy use. Our Chicago Loop test case shows that the morphology of even a small new added development to a neighborhood affects not only its own microclimate, but also the microclimate of the original neighborhood to which the development was added, and that these changes in microclimate affect both neighborhoods’ building energy use. Furthermore, this method represents an important step toward quantifying and analyzing the relationships among climatic conditions, urban morphology, and energy use and using these relationships to inform energy-efficient urban development and planning.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

The birth of a field through a marriage of scales: urban meteorological modeling meets regional climate modeling

Urban meteorological modeling and regional climate modeling developed largely independently, with each discipline addressing different aspects of atmospheric processes across space and time. In this review, I show that urban climate modeling did not arise as a simple scaling extension of urban meteorological modeling or an add-on to regional climate modeling, but instead emerged through the selective inheritance of complementary strengths from its parents after both disciplines reached sufficient methodological maturity. By tracing the parallel evolution of these disciplines, I demonstrate that urban climate modeling inherited the physically explicit treatment of the built environment developed within urban meteorological modeling, and the hierarchical scale translation and climatological framing that matured within regional climate modeling, allowing urban effects to influence climate-relevant outcomes. Building on this synthesis, I propose an objective, and methodologically-grounded definition of urban climate modeling that distinguishes it from urban meteorological modeling. This distinction is increasingly important as urban climate data informs decisions with long-lived societal consequences, and as ambiguity in terminology risks conflating fundamentally different modeling frameworks with distinct physical meaning and decision relevance. In addition to a clarifying definition, this review outlines a research framework for advancing urban climate modeling through scale-aware coupling strategies that preserve physically consistent urban-atmosphere interactions.

regional climate↗
DOE OSTI2020

Scalable Knowledge Graph Analytics at 136 Petaflop/s

We are motivated by newly proposed methods for data mining large-scale corpora of scholarly publications, such as the full biomedical literature, which may consist of tens of millions of papers spanning decades of research. In this setting, analysts seek to discover how concepts relate to one another. They construct graph representations from annotated text databases and then formulate the relationship-mining problem as one of computing all-pairs shortest paths (APSP), which becomes a significant bottleneck. In this context, we present a new high-performance algorithm and implementation of the Floyd-Warshall algorithm for distributed-memory parallel computers accelerated by GPUs, which we call DSNAPSHOT (Distributed Accelerated Semiring All-Pairs Shortest Path). For our largest experiments, we ran DSNAPSHOT on a connected input graph with millions of vertices using 4, 096nodes (24,576GPUs) of the Oak Ridge National Laboratory's Summit supercomputer system. We find DSNAPSHOT achieves a sustained performance of 136×1015 floating-point operations per second (136petaflop/s) at a parallel efficiency of 90% under weak scaling and, in absolute speed, 70% of the best possible performance given our computation (in the single-precision tropical semiring or “min-plus” algebra). Looking forward, we believe this novel capability will enable the mining of scholarly knowledge corpora when embedded and integrated into artificial intelligence-driven natural language processing workflows at scale.

Kannan, Ramakrishnan {ramki}↗
DOE OSTI2023

High-Level Synthesis of Irregular Applications: A Case Study on Influence Maximization

The Influence Maximization problem is the problem of identifying a small cohort of actors from a broader population that, when initially activated in a diffusion process, are expected to result in a large number of activations in the population. While the problem is known to be NP-hard, several approximation algorithms have been devised by leveraging its submodular structure. While these algorithms are theoretically efficient, they are computationally very expensive in practice. This work advances the current state-of-the-art parallelization scheme for the IMM algorithm by devising the adoption of custom hardware accelerators implemented on FPGAs by leveraging High Level Synthesis from OpenCL. We study the performance of our proposed approach by exploring optimizations tailored at improving the parallel efficiency of the accelerators and highlight their effects and limitations in accelerating complex graph analytic applications. Our experimental evaluation shows that FPGA acceleration can improve the performance of the LT diffusion model up to 1.72x for the entire application and up to 2.90x for its most important kernel with respect to a CPU only parallel execution. The FPGA acceleration of the LT model shows also a 1.54x reduction in energy consumption when compared to a parallel CPU only run.

Neff, Reece W.↗
DOE OSTI2021

OpenMC

OpenMC is an open source, community-developed framework for performing Monte Carlo particle transport calculations.It is capable of simulating neutron and photon transport below ~50 MeV and also includes a model for bremsstrahlung production of photons by electrons/positrons. Fixed source, k-eigenvalue, and subcritical multiplication problems can be solved. Problem geometries can be modeled either using constructive solid geometry or a CAD representation. A flexible and efficient tally system enables a wide variety of physical quantities to be tallied and analyzed. OpenMC can run in parallel using a hybrid MPI and OpenMP programming model and has been extensively tested on leadership class supercomputers. A built-in Bateman equation solver enables the modeling of material composition changes due to irradiation. One of the unique features of OpenMC is its rich, extensible Python and C/C++ programming interfaces that enable programming pre- and post-processing, multigroup cross section generation, workflow automation, multiphysics coupling, and the visualization of geometry and tally results. In addition to the core Monte Carlo transport solver and associated APIs, OpenMC includes a Python-based nuclear data interface that enables power users to inspect, modify,and perform various types of nuclear data processing on ENDF, ACE, and OpenMC¿s native HDF5 files

ROMANO, PaulK.↗
DOE OSTI2024

Propulsion Electrification Architecture Selection Process and Cost of Carbon Abatement Analysis for Heavy-Duty Off-Road Material Handler

The heavy-duty off-road industry continues to expand efforts to reduce fuel consumption and CO 2 e (carbon dioxide equivalent) emissions. Many manufacturers are pursuing electrification to decrease fuel consumption and emissions. Future policies will likely require electrification for CO2e savings, as seen in light-duty on-road vehicles. Electrified architectures vary widely in the heavy-duty off-road space, with parallel hybrids in some applications and series hybrids in others. The diverse applications for different types of equipment mean different electrified configurations are required. Companies must also determine the value in pursuing electrified architectures; this work analyzes a range of electrified architectures, from micro hybrids to parallel hybrids to series hybrids to a BEV, looking at the total cost, total CO 2 e, and cost per CO 2 e (cost of carbon abatement, or cost of carbon reduction) using data for the year 2021. This study is focused on a heavy-duty off-road material handler, the Pettibone Cary-Lift 204i. This machine’s specialty application, including events like unloading large oil pipes from a railcar, requires a unique electrified architecture that suits its specific needs. However, the results from this study may be extrapolated to similar machinery to inform fuel savings options across the heavy-duty off-road industry. In this study, a unique electrified architecture is determined for the Cary-Lift. This architecture is informed by multiple rounds of a Pugh matrix decision analysis to select a shortened list of desirable electrified architectures. The shortened list is modeled and simulated to determine CO 2 e, cost, and cost per CO 2 e. A final architecture is determined as a plug-in series hybrid that reduces fuel consumption by 65%, targeting the large fuel and CO 2 e savings that are likely to be required for the future of the heavy-duty off-road industry.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Reconfiguration of Amorphous Complex Oxides: A Route to a Broad Range of Assembly Phenomena, Hybrid Materials, and Novel Functionalities

This work demonstrate that reconfiguration of amorphous oxide layers drives the assembly of oxide-based and freestanding nanomembranes into 3D structures with a radius of a few hundred nanometers. Reconfiguration-driven assembly is a versatile approach to impart large strains and strain gradients in a broad palette of complex oxides. This capability allows for manipulating and enhancing ferroelectricity, flexoelectricity, piezoelectricity, superconductivity, and ferromagnetism in complex oxides. Moreover, by the approach presented in this work, strain-engineered oxides are obtained in the form of 3D structures that can be fabricated in parallel on any substrate, including large-area and single crystalline semiconductor substrates. This approach will create a vast expanse of possibilities to investigate and leverage strain-tunable effects in amorphous, poly-crystalline, and single-crystalline complex oxides. Reconfiguration-driven assembly of NMs also allows combining different materials in a radial geometry and through scalable processes. For example, radial superlattices of Si (or GaAs) and various complex oxides or alternating layers of different complex oxides (e.g., SrTiO 3 and LaAlO 3 ) could be fabricated by release and heating of bilayer NMs. Here, a broad palette of electronic band structures and spin–orbit interactions could then be obtained by tailoring the curvature of the self-assembled NMs and the materials that the heterostructure comprises.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Dynamics in a stellar convective layer and at its boundary: Comparison of five 3D hydrodynamics codes

Our ability to predict the structure and evolution of stars is in part limited by complex, 3D hydrodynamic processes such as convective boundary mixing. Hydrodynamic simulations help us understand the dynamics of stellar convection and convective boundaries. However, the codes used to compute such simulations are usually tested on extremely simple problems and the reliability and reproducibility of their predictions for turbulent flows is unclear. We define a test problem involving turbulent convection in a plane-parallel box, which leads to mass entrainment from, and internal-wave generation in, a stably stratified layer. We compare the outputs from the codes FLASH, MUSIC, PPMSTAR, PROMPI, and SLH, which have been widely employed to study hydrodynamic problems in stellar interiors. The convection is dominated by the largest scales that fit into the simulation box. All time-averaged profiles of velocity components, fluctuation amplitudes, and fluxes of enthalpy and kinetic energy are within ≲3σ of the mean of all simulations on a given grid (128 3 and 256 3 grid cells), where σ describes the statistical variation due to the flow’s time dependence. They also agree well with a 512 3 reference run. The 128 3 and 256 3 simulations agree within 9% and 4%, respectively, on the total mass entrained into the convective layer. The entrainment rate appears to be set by the amount of energy that can be converted to work in our setup and details of the small-scale flows in the boundary layer seem to be largely irrelevant. Our results lend credence to hydrodynamic simulations of flows in stellar interiors. We provide in electronic form all outputs of our simulations as well as all information needed to reproduce or extend our study.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Laser-assisted radiative recombination in a cold hydrogen plasma

Abstract We study the process of laser-assisted radiative recombination of an electron with a proton in a cold hydrogen plasma employing the semiclassical Kramers’ approach which involves calculation of classical trajectories in combined laser and Coulomb fields and the use of the correspondence principle. Due to the Coulomb focusing effect, recombination is the most effective when the initial electron momentum is parallel to the laser polarization. Orders of magnitude enhancement of the cross section, as compared to the laser-free case, is observed in this case. With increasing angle between the electron momentum and polarization, the recombination cross section drops. However, even after averaging over Maxwellian velocity distribution we obtain a substantial enhancement of the recombination rate constant, as compared to the zero-field case. For the field intensities in the range 30–350 MW cm −2 , the enhancement occurs in the region of the radiation wavelength from 5 to 20 µ m and for the plasma temperature from 20 to 300 K.

Fabrikant, I. I. (ORCID:0000000293849454)↗
DOE OSTI2021

Simulation of lithium transport using the BOUT++ framework

A numerical model that calculates the collisional interactions between the lithium atoms from a lithium pellet and the background plasmas has been upgraded. The ion density ($N_t$), electron temperature ($T_e$), ion temperature ($T_i$) and parallel ion velocity ($V_{∥, i}$) are used to characterize the background plasmas. The lithium atom density ($N^{a}_{Li}$) and parallel velocity ($V_{∥,a}$) of lithium atoms evolve with time. For each lithium ion, the density ($N_{Li^{n+}}$), temperature ($T_{Li^{n+}}$) and parallel velocity ($V_{∥, Li^{n+}}$) are self-consistently calculated. A C-mod lower single null equilibrium is used to generate the grid for the BOUT++ simulation. The lithium atoms can be fully ionized to $Li^{3+}$ in ~2 μs. The rapid radial and poloidal expansion of the lithium ions are found in the simulation. After the collision interaction process, the electron temperature rapidly decreases at the pellet location; then, it rapidly poloidally expands, and the temperature at the pellet location starts to recover. The electron pressure increases at the pellet location despite the decrease in electron temperature because of the extra electrons from the lithium ionization. The ion pressure profile decreases in the pellet location due to the decrease in ion temperature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Properties and Acceleration Mechanisms of Electrons Up To 200 keV Associated With a Flux Rope Pair and Reconnection X-Lines Around It in Earth's Plasma Sheet

The properties and acceleration mechanisms of electrons (<200 keV) associated with a pair of tailward traveling flux ropes and accompanied reconnection X-lines in Earth's plasma sheet are investigated with MMS measurements. Energetic electrons are enhanced on both boundaries and core of the flux ropes. The power-law spectra of energetic electrons near the X-lines and in flux ropes are harder than those on flux rope boundaries. Theoretical calculations show that the highest energy of adiabatic electrons is a few keV around the X-lines, tens of keV immediately downstream of the X-lines, hundreds of keV on the flux rope boundaries, and a few MeV in the flux rope cores. The X-lines cause strong energy dissipation, which may generate the energetic electron beams around them. The enhanced electron parallel temperature can be caused by the curvature-driven Fermi acceleration and the parallel electric potential. Betatron acceleration due to the magnetic field compression is strong on flux rope boundaries, which enhances energetic electrons in the perpendicular direction. Electrons can be trapped between the flux rope pair due to mirror force and parallel electric potential. Electrostatic structures in the flux rope cores correspond to potential drops up to half of the electron temperature. The energetic electrons and the electron distribution functions in the flux rope cores are suggested to be transported from other dawn-dusk directions, which is a 3-dimensional effect. The acceleration and deceleration of the Betatron and Fermi processes appear alternately indicating that the magnetic field and plasma are turbulent around the flux ropes.

58 GEOSCIENCES↗
DOE OSTI2021

Chemical and Biological Catalysis for Plastics Recycling and Upcycling

Plastics pollution is causing an environmental crisis, prompting the development of new approaches for recycling, and upcycling. Here, we review challenges and opportunities in chemical and biological catalysis for plastics deconstruction, recycling, and upcycling. We stress the need for rigorous characterization and use of widely available substrates, such that catalyst performance can be compared across studies. Where appropriate, we draw parallels between catalysis on biomass and plastics, as both substrates are low-value, solid, recalcitrant polymers. Innovations in catalyst design and reaction engineering are needed to overcome kinetic and thermodynamic limitations of plastics deconstruction. Either chemical and biological catalysts will need to act interfacially, where catalysts function at a solid surface, or polymers will need to be solubilized or processed to smaller intermediates to facilitate improved catalyst–substrate interaction. Overall, developing catalyst-driven technologies for plastics deconstruction and upcycling is critical to incentivize improved plastics reclamation and reduce the severe global burden of plastic waste.

28 EE - Advanced Manufacturing Office (EE-5A)↗
DOE OSTI2023

Refining Processing Engines from SAPHIRE: Initialization of Fault Tree/Event Tree Solver

SAPHIRE has been extensively employed for over 35 years to model risk-important systems and quantify risk models. As a well-established and thoroughly documented Probabilistic Risk Assessment (PRA) tool, SAPHIRE has continuously tracked computational trends and received regular updates. Despite its ongoing evolution, there remains a need for further enhancements, particularly in dealing with the quantification of exceptionally large models. These improvements could take the form of algorithmic advancements, harnessing the power of parallel computing, and exploring the potential benefits of cloud computing solutions. Considering these aspirations, the notion of a remote solve option was introduced and subsequently evolved into a dedicated project within the SAPHIRE development team. A significant outcome of this initiative is SAPHSOLVE, an engine extracted from the SageRisk API designed specifically for remote solving capabilities. The ongoing project is nearing its culmination, marked by a series of discoveries that have brought undocumented aspects to light. Among these revelations is the intricacy of the input and output format for the SAPHSOLVE engine. This document serves the crucial purpose of meticulously delineating the precise formats for both input and output, as they form an indispensable foundation. The importance of documenting these formats cannot be overstated, as it is a pivotal step in facilitating rigorous testing and comparison. Whether it involves scrutinizing SAPHSOLVE results against those of the internal integrated solver or other external solvers, the ability to construct models or transform existing ones into a compatible SAPHSOLVE format is imperative. Chapter 1 offers a succinct introduction to both SAPHIRE and SAPHSOLVE, followed by Chapter 2 which outlines the roadmap for enhancing SAPHSOLVE. The core of this report is Chapter 3, which intricately elucidates the intricacies of the input and output file formats. To provide a tangible illustration of these formats, a rudimentary example has been compiled and is available in Appendix. SAPHSOLVE represents a novel external solving mechanism developed by the SAPHIRE team, although it has not yet reached the full spectrum of capabilities possessed by SAPHIRE's internal solver. However, the SAPHIRE team has set a comprehensive course for incorporating the functionalities of SAPHSOLVE. A comprehensive outlook on the future of SAPHSOLVE is expounded upon in Chapter 4.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Combinatorial transcription factor binding encodes cis -regulatory wiring of mouse forebrain GABAergic neurogenesis

Transcription factors (TFs) bind combinatorially to cis-regulatory elements, orchestrating transcriptional programs. Although studies of chromatin state and chromosomal interactions have demonstrated dynamic neurodevelopmental cis-regulatory landscapes, parallel understanding of TF interactions lags. To elucidate combinatorial TF binding driving mouse basal ganglia development, we integrated chromatin immunoprecipitation sequencing (ChIP-seq) for twelve TFs, H3K4me3-associated enhancer-promoter interactions, chromatin and gene expression data, and functional enhancer assays. We identified sets of putative regulatory elements with shared TF binding (TF-pRE modules) that orchestrate distinct processes of GABAergic neurogenesis and suppress other cell fates. The majority of pREs were bound by one or two TFs; however, a small proportion were extensively bound. These sequences had exceptional evolutionary conservation and motif density, complex chromosomal interactions, and activity as in vivo enhancers. Our results provide insights into the combinatorial TF-pRE interactions that activate and repress expression programs during telencephalon neurogenesis and demonstrate the value of TF binding toward modeling developmental transcriptional wiring.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Deep Gaussian process-based cost-aware batch Bayesian optimization for complex materials design campaigns

The accelerating pace and expanding scope of materials discovery demand optimization frameworks that efficiently navigate vast design spaces with complex response surfaces while judiciously allocating limited evaluation resources. We present a cost-aware, batch Bayesian optimization scheme powered by deep Gaussian process (DGP) surrogates and a heterotopic querying strategy. Our DGP surrogate, formed by stacking GP layers, models complex hierarchical relationships among high-dimensional compositional features and captures correlations across multiple target properties, propagating uncertainty through successive layers. We integrate evaluation cost into an upper-confidence-bound acquisition extension, which, together with heterotopic querying, proposes small batches of candidates in parallel, balancing exploration of under-characterized regions with exploitation of high-mean, low-variance predictions across correlated properties. Applied to refractory high-entropy alloys for high-temperature applications, our framework converges to optimal formulations in fewer iterations with cost-aware queries than conventional GP-based BO, highlighting the value of deep, uncertainty-aware, cost-sensitive strategies in materials campaigns.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Planar Collisionless Shock Simulations with the Semi-implicit Particle-in-cell Model FLEKS

This study investigates the applicability of the semi-implicit particle-in-cell code FLexible Exascale Kinetic Simulator (FLEKS) to heliospheric shock simulations. We examine one- and two-dimensional local planar shock simulations, initialized using MHD states with upstream conditions representative of plasmas in the hypersonic, β ∼ 1 regime, for both quasi-perpendicular and quasi-parallel configurations. The refined algorithm in FLEKS proves robust, enabling accurate shock simulations with a grid resolution on the order of the electron inertial length d e . Our simulations successfully capture key shock features, including shock structures (foot, ramp, overshoot, and undershoot), upstream and downstream waves (fast magnetosonic, whistler, Alfvén ion-cyclotron, and mirror modes), and non-Maxwellian particle distributions. Crucially, we find that at least two spatial dimensions are critical for accurately reproducing downstream-wave physics in quasi-perpendicular shocks and capturing the complex dynamics of quasi-parallel shocks, including surface rippling, shocklets, short, large-amplitude magnetic structures, magnetic reconnection, and jets. Furthermore, our parameter studies demonstrate the impact of mass ratio and grid resolution on shock physics. This work provides valuable guidance for selecting appropriate physical and numerical parameters for shock simulations using a semi-implicit PIC method, paving the way for incorporating kinetic shock processes into large-scale collisionless plasma simulations with the MHD-AEPIC model.

plasma astrophysics↗
DOE OSTI2025

Alquimia v1.0: a generic interface to biogeochemical codes – a tool for interoperable development, prototyping and benchmarking for multiphysics simulators

Alquimia v1.0 is a generic interface to geochemical solvers that facilitates development of multiphysics simulators by enabling code coupling, prototyping and benchmarking. The interface enforces the function arguments and their types for setting up, solving, serving up output data and carrying out other common auxiliary tasks while providing a set of structures for data transfer between the multiphysics code driving the simulation and the geochemical solver. Alquimia relies on a single-cell approach that permits operator splitting coupling and parallel computation. We describe the implementation in Alquimia of two widely used open-source codes that perform geochemical calculations: PFLOTRAN and CrunchFlow. We then exemplify its use for the implementation and simulation of reactive transport in porous media by two open-source flow and transport simulators: Amanzi and ParFlow. We also demonstrate its use for the simulation of coupled processes in novel multiphysics applications including the effect of multiphase flow on reaction rates at the pore scale with OpenFOAM, the role of complex biogeochemical processes in land surface models such as the E3SM Land Model (ELM) and the impact of surface–subsurface hydrological interactions on hydrogeochemical export from watersheds with the Advanced Terrestrial Simulator (ATS). These applications make it apparent that the availability of a well-defined yet flexible interface has the potential to improve the software development workflow, freeing up resources to focus on advances in process models and mechanistic understanding of coupled problems.

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

A new track finding algorithm based on a multi-dimensional extension of the Hough Transform

We introduce a new pattern recognition algorithm for track finding in High Energy Physics Experiments based on an extension of the Hough Transform to multiple dimensions. A remarkable property of this algorithm is that the execution time is simply proportional to the total number of the hits to be processed, making it particularly attractive for high occupancy situations. The algorithm needs to be trained using a sufficiently large set of simulated tracks. The same track finding algorithm can be used for very different detector geometries and only the set of simulated tracks used for training needs to be changed. The particular structure of the algorithm also lends itself naturally to parallel hardware implementations which, combined with its intrinsic flexibility, should provide a most powerful tool for triggering at future colliders.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗