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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗
DOE OSTI2021

Substituted polynorbornene membranes: a modular template for targeted gas separations

Polynorbornenes are ideal materials for systematic structure–property investigations designed to correlate gas-transport properties to polymer structure. The modular nature of norbornene-based systems provides a facile route towards the synthesis of diverse polymeric materials. Though many valuable correlations between gas-permeability and polynorbornene structure have been summarized in a prior review (2017), many of these efforts focused heavily on the design of materials with high permeabilities. More recently, the design of next-generation polynorbornene membranes has shifted toward the development of materials that are highly selective for multiple targeted gas separations. Since 2017, tremendous progress has been realized in the preparation of stable and highly selective polynorbornenes for membrane-based gas separations. Examples include polynorbornene derivatives that exhibit very high selectivity for CO 2 /N 2 and light hydrocarbon (e.g., C 3 +/C 1 ) separations, some of which exhibit gas separation performances that approach or exceed the 2008 upper bound. In this work, we summarize prior findings, present recent developments in the field of advanced polynorbornene membrane materials for targeted gas separations, and provide an outlook for the future of this field of research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Enhanced production of strange baryons in high-energy nuclear collisions from a multiphase transport model

Here, we introduce additional coalescence factors for the production of strange baryons in a multiphase transport (AMPT) model in order to describe the enhanced production of multistrange hadrons observed in Pb + Pb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV at the Large Hadron Collider (LHC) and Au + Au collisions at $\sqrt{s_{NN}}$ = 200 GeV at Relativistic Heavy-Ion Collider (RHIC). This extended AMPT model is found to also give a reasonable description of the multiplicity dependence of the strangeness enhancement observed in high multiplicity events in $\textit{pp}$ collisions at $\sqrt{s}$ = 7 TeV and $\textit{p}$-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV. We find that the coalescence factors depend on the system size but not much on whether the system is produced from A + A or $\textit{p}$ + A collisions. Here, the extended AMPT model thus provides a convenient way to model the mechanism underlying the observed strangeness enhancement in collisions of both small and large systems at RHIC and LHC energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A Cobalt– and Manganese–Free High–Nickel Layered Oxide Cathode for Long–Life, Safer Lithium–Ion Batteries

High-nickel LiNi 1–x–y Mn x Co y O 2 and LiNi 1–x–y Co x Al y O 2 cathodes are receiving growing attention due to the burgeoning demands on high-energy-density lithium-ion batteries. The presence of both cobalt and manganese in them, however, triggers multiple issues, including high cost, high toxicity, rapid surface deterioration, and severe transition-metal dissolution. Herein, a Co- and Mn-free ultrahigh-nickel LiNi 0.93 Al 0.05 Ti 0.01 Mg 0.01 O 2 (NATM) cathode that exhibits 82% capacity retention over 800 deep cycles in full cells, outperforming two representative high-Ni cathodes LiNi 0.94 Co 0.06 O 2 (NC, 52%) and LiNi 0.90 Mn 0.05 Co 0.05 O 2 (NMC, 60%) is presented. It is demonstrated that a titanium-enriched surface along with aluminum and magnesium as the stabilizing ions in NATM not only ameliorates unwanted side reactions with the electrolyte and structural disintegrity, but also mitigates transition-metal dissolution and active lithium loss on the graphite anode. As a result, the graphite anode paired with NATM displays an ultrathin (≈8 nm), monolayer anode-electrolyte interphase architecture after extensive cycling. Furthermore, NATM displays considerably enhanced thermal stability with an elevated exothermic temperature (213 °C for NATM vs 180 and 190 °C for NC and NMC, respectively) and remarkably reduced heat release. This work sheds light on rational compositional design to adopt ultrahigh-Ni cathodes in lithium-based batteries with low cost, long service life, and improved thermal stability.

25 ENERGY STORAGE↗
DOE OSTI2022

Multiplicity trigger detector for the S π RIT experiment

A multiplicity trigger detector (MTD) was developed for the SπRIT experiment that aims to probe the high- density symmetry energy via heavy-ion collisions (HICs). The MTD is designed to measure the charged-particle multiplicity in HICs to provide a trigger signal that can be used to select high-multiplicity events induced by central collisions. The MTD consists of two side-walls segmented into 30 plastic scintillation paddles, each equipped with a multi-pixel photon counter. A custom board with EASIROC front-end ASIC is used as readout electronics. A multiplicity logic signal is generated by an on-board FPGA that processes the discriminated signals from EASIROCs. The overall latency of the whole detector system for outputting the trigger is less than 100 ns, including 52 ns of electronics latency for processing the signals. During the measurement of 112 Sn + 124 Sn reactions at an incident energy of 270 MeV/nucleon, the minimum multiplicity threshold of the MTD was set to 4, where the overall trigger efficiency was obtained to be about 39 % for inclusive nuclear reactions. Furthermore, a simulation study with a numerical calculation of HICs found that the central collisions of impact parameters of less than 4 fm can be triggered with a high efficiency of more than 95 % by the experimental trigger condition.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

ClimSim: A large multi-scale dataset for hybrid physics-ML climate emulation

Modern climate projections lack adequate spatial and temporal resolution due to computational constraints. A consequence is inaccurate and imprecise predictions of critical processes such as storms. Hybrid methods that combine physics with machine learning (ML) have introduced a new generation of higher fidelity climate simulators that can sidestep Moore’s Law by outsourcing compute-hungry, short, high-resolution simulations to ML emulators. However, this hybrid ML-physics simulation approach requires domain-specific treatment and has been inaccessible to MLexperts because of lack of training data and relevant, easy-to-use workflows. Wepresent ClimSim, the largest-ever dataset designed for hybrid ML-physics research. It comprises multi-scale climate simulations, developed by a consortium of climate scientists and ML researchers. It consists of 5.7 billion pairs of multivariate input and output vectors that isolate the influence of locally-nested, high-resolution, high-fidelity physics on a host climate simulator’s macro-scale physical state. The dataset is global in coverage, spans multiple years at high sampling frequency, and is designed such that resulting emulators are compatible with downstream coupling into operational climate simulators. We implement a range of deterministic and stochastic regression baselines to highlight the ML challenges and their scoring. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res2) and code(https://leap-stc.github.io/ClimSim)arereleasedopenlytosupport the development of hybrid ML-physics and high-fidelity climate simulations for the benefit of science and society.

artificial intelligence, machine learning↗
DOE OSTI2021

A General Strategy for Batch Development of High-Performance and Cost-Effective Sodium Layered Cathodes

High-performance and low-cost transition metal (TM) layered oxides using earth abundant elements are promising cathodes for Na-ion batteries. However, it is challenging to obtain desired materials because the large Na size, different Na occupations and various layer stacking sequences multiply the complication in determining the structure of a given composition and exacerbate uncertainty to the structure-property correlation. In this work, we use the attainment of desired NaxMnyNiZTM1-y-zO2-based cathode materials as an example to demonstrate a general roadmap for batch development of sodium layered cathodes towards practical applications. A synthesis phase diagram of NaxMnyNi1-yO2 was created for pre-screening and rational selection of the platform material of P2/O3-structured Na0.85Mn0.6Ni0.4O2. Cationic potential was leveraged in elemental substitution to further promote the material structural stability and electrochemical performance. Several cost-effective O3 and P2/O3 hybrid cathode materials have been obtained, all of which demonstrate excellent performance. In particular, the Na0.85Mn0.5Ni0.4Ti0.1O2 delivers a high specific capacity of ~130 mAh/g between 2-4 V and 91% retention after 500 cycles. The work discovers multiple materials as high-performance and cost-effective Na-ion battery cathodes and offers critical guidance to the rational design of future layered cathode materials.

Xiao, Biwei↗
DOE OSTI2022

Application of sulfur SAD to small crystals with a large asymmetric unit and anomalous substructure

The application of sulfur single-wavelength anomalous dispersion (S-SAD) to determine the crystal structures of macromolecules can be challenging if the asymmetric unit is large, the crystals are small, the size of the anomalously scattering sulfur structure is large and the resolution at which the anomalous signals can be accurately measured is modest. Here, as a study of such a case, approaches to the SAD phasing of orthorhombic Ric-8A crystals are described. The structure of Ric-8A was published with only a brief description of the phasing process [Zeng et al. (2019), Structure , 27 , 1137–1141]. Here, alternative approaches to determining the 40-atom sulfur substructure of the 103 kDa Ric-8A dimer that composes the asymmetric unit are explored. At the data-collection wavelength of 1.77 Å measured at the Frontier micro-focusing Macromolecular Crystallography (FMX) beamline at National Synchrotron Light Source II, the sulfur anomalous signal strength, |Δ ano |/σΔ ano ( d ′′/sig), approaches 1.4 at 3.4 Å resolution. The highly redundant, 11 000 000-reflection data set measured from 18 crystals was segmented into isomorphous clusters using BLEND in the CCP 4 program suite. Data sets within clusters or sets of clusters were scaled and merged using AIMLESS from CCP 4 or, alternatively, the phenix.scale_and_merge tool from the Phenix suite. The latter proved to be the more effective in extracting anomalous signals. The HySS tool in Phenix , SHELXC / D and PRASA as implemented in the CRANK 2 program suite were each employed to determine the sulfur substructure. All of these approaches were effective, although HySS , as a component of the phenix.autosol tool, required data from all crystals to find the positions of the sulfur atoms. Critical contributors in this case study to successful phase determination by SAD included (i) the high-flux FMX beamline, featuring helical-mode data collection and a helium-filled beam path, (ii) as recognized by many authors, a very highly redundant, multiple-crystal data set and (iii) the inclusion within that data set of data from crystals that were scanned over large ω ranges, yielding highly isomorphous and highly redundant intensity measurements.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Modeling and Simulation of MC-Small Design

In order to design a lightweight, highly portable neutron multiplicity counter for use in higher risk regions by mobile field teams, a redesign of the MC-15 is being performed, with the goal of producing a detector below 30 lbs for ease of transport. To achieve this, multiple MCNP® simulations were run, evaluating the number and positioning of the He-3 tubes in the detector as well as the amount of high-density polyethylene (HDPE) surrounding the tubes. Based on these simulations, the proposed redesign of the MC-15 (aka MC-Small) possesses 11 tubes and is 13 in wide, 3.21 in thick and 13 in tall. Including the changes to the positioning of the tubes and the removal of HDPE from less sensitive regions of the detectors (i.e. bases of tubes, back of detector), this resulted in an efficiency of 0.56% when measuring a bare Cf-252 source 19.69 in away, only 28% less efficient (relatively) than the MC-15 while weighing 18 lbs, 12 lbs less than the weight of the MC-15.

42 ENGINEERING↗
DOE OSTI2021

Finite-difference multiple fluid solution for source-driven rotation in highly magnetized linear plasma device

The rotation profile of a magnetized plasma cylinder composed of multiple fluids is investigated analytically, expanding on previous results. The analytic steady-state solution is used as a benchmark for a time-dependent multiple-fluid finite-difference code, MITNS: Multiple-Ion Transport Numerical Solver. Magnetic field evolution is taken into account, both analytically and numerically. Its details are shown to be of importance when particles are allowed out of the domain. MITNS reproduces the asymptotic expansion results for a small parameter $δ<<<1$. For $\sqrt{m_elm_i} ~ δ << 1$ , a slightly different regime, dominated by viscosity-induced transport of ions, is found numerically and analytically. Finally, this verification supports the use of this code for more complex time-dependent calculations in the future. Additionally, we derive the angular velocity profile of each species due to radial particle and charge fluxes of various strengths.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

High Throughput Discovery of Thermoelectric Materials (Final Report)

New materials form the heart of advances in energy technologies; however, the actual synthesis and characterization of new materials remains an enormous bottleneck. In this award, the research team focused on developing new approaches overcome this bottleneck. The approach involved depositing at high (supersonic) velocity multiple crystalline materials at a substrate while controlling the resulting film composition. The film could then be annealed to create a homogeneous alloy that was suitable for characterization. High throughput characterization tools were developed in parallel. The research focused on thermoelectric materials, which convert the flow of heat into electrical power. The development of new thermoelectric materials with high power conversion efficiency could displace traditional mechanical heat engines (e.g. turbines).

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

Non‐Equilibrium Synthesis Methods to Create Metastable and High‐Entropy Nanomaterials

Stabilizing multiple elements within a single phase enables the creation of advanced materials with exceptional properties arising from their complex composition. However, under equilibrium conditions, the Hume–Rothery rules impose strict limitations on solid-state miscibility, restricting combinations of elements with mismatched crystal structures, atomic radii, valence states, or electronegativities. This severely narrows the accessible compositional space for creating new inorganic materials. In this review, we highlight how non-equilibrium synthesis methods, featuring ultrafast heating and quenching, can overcome these thermodynamic barriers, enabling integration of immiscible elements into metastable and high-entropy nanostructures. The resulting materials benefit from both kinetic trapping and stabilization by high configurational entropy, leading to enhanced phase stability. These materials can exhibit unique structural and functional properties that are needed for advancing catalysis, energy storage, thermoelectrics, and sensing. Furthermore, the ability of non-equilibrium methods to generate unconventional compositions and structures expands the material design space dramatically, offering rich datasets for AI-guided materials discovery. When combined with their inherent high-throughput and scalable characteristics, these approaches enable rapid, iterative optimization and accelerate the development and industrial production of next-generation inorganic materials.

high-entropy materials↗
DOE OSTI2023

Observing the onset of the accretion wake in Vela X-1

High-mass X-ray binaries (HMXBs) offer a unique opportunity to investigate accretion onto compact objects and the wind structure in massive stars. A key source for such studies is the bright neutron star HMXB Vela X-1 whose convenient physical and orbital parameters facilitate analyses and in particular enable studies of the wind structure in HMXBs. Here, we analyse simultaneous XMM-Newton and NuSTAR observations at $\phi_{orb}$ ≈ 0.36–0.52 and perform time-resolved spectral analysis down to the pulse period of the neutron star based on our previous NuSTAR-only results. For the first time, we are able to trace the onset of the wakes in a broad 0.5–78 keV range with a high-time resolution of ~283 s and compare our results with theoretical predictions. Here we observed a clear rise in the absorption column density of the stellar wind N H,1 starting at orbital phase ~0.44, corresponding to the wake structure entering our line of sight towards the neutron star, together with local extrema throughout the observation, which are possibly associated with clumps or other structures in the wind. Periods of high absorption reveal the presence of multiple fluorescent emission lines of highly ionised species, mainly in the soft-X-ray band between 0.5 and 4 keV, indicating photoionisation of the wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Interface Capturing Simulations on Pool Boiling Performance With Multiple Nucleation Sites

High-fidelity pool boiling simulations can provide a numerical database for improving mechanistic boiling models by allowing for specific evaluation of interactions among bubbles. Previously published pool boiling simulations investigated two nucleation sites in which bubble growth at one site suppressed nucleation at the other site. Based on previous study results, more complicated interface-capturing simulations on pool boiling were conducted using PHASTA code with locally refined unstructured mesh.First, different boundary conditions (BCs) were assessed to support robustness and reproducibility of the boiling model. Then, a scale study was conducted at a larger domain with nine nucleation sites, four of which were activated. Involving more nucleation sites increased the complexity of bubble interactions from surrounding sites. Finally, bubble departure behavior influenced by wall heat flux was investigated. When heat flux was increased, the order of bubble departure changed, but diagonal bubbles always departed after one another. The departure time interval between the first and second bubble reduced as heat flux increased. The corresponding frequency was almost linearly proportional to the heat flux. In addition, bubble departure behavior was found to be greatly influenced by the nucleation site pattern. Multiple nucleation sites resulted in superimposed inhibitive effects from surrounding sites to each bubble, which extensively delayed the departure.The work presented here provides new insight on the fundamental understanding of boiling phenomena, contributes to the development of a 3D multiphase computational fluid dynamics (M-CFD) model, and provides a more comprehensive database for data-driven pool boiling studies.

Fan, Joy↗
DOE OSTI2021

Improving Subsurface Stress Characterization for Carbon Dioxide Storage Projects

Researchers at New Mexico Tech, Los Alamos National Laboratory (LANL), Sandia National Laboratory (SNL), and other collaborators are developing a methodology to improve characterization of stress in the subsurface by means of a model-based inversion of reservoir engineering data, time lapse seismic measurements, and microseismicity. Historically, various geophysical techniques have been used in efforts to understand the state of stress in the subsurface through direct and indirect imaging of stress sensitive features (faults and fractures) and observations of transient stress related observations (time variant elastic moduli and microseismicity). Standard direct and indirect techniques for seismic fault and fracture imaging suffer from detectability limits due to reliance on high data quality and multiplicity. Variations in effective elastic properties from inversion of high quality seismic (Vertical Seismic Profile (VSP)) data may be used to infer stress near the wellbore through integration with independent experimental characterization of the stress-velocity relationship. Given a sufficiently robust observation network, microseismic emissions may be inverted to characterize focal mechanisms which, together with supporting assumptions and constraints, inform estimates of in-situ stress. While each of these techniques contributes in part to the characterization of stress within limited spatial and temporal domains, no one method provides an unambiguous stress measurement or a predictive capability over a site scale spatial extent. Challenges associated with solution non-uniqueness, measurement ambiguity, and irregular sampling may be greatly minimized through combination of one or more of independent measurements within a common framework in which realistic geological, hydrodynamic, geomechanical, and seismological constituent process models may act as constraints.

02 PETROLEUM↗
DOE OSTI2020

ECP Software Technology Capability Assessment Report

The Exascale Computing Project Software Technology (ECP ST) focus area represents the key bridge between Exascale systems and the scientists developing applications that will run on those platforms. ECP offers a unique opportunity to build a coherent set of software (often referred to as the "software stack") that will allow application developers to maximize their ability to write highly parallel applications, targeting multiple Exascale architectures with runtime environments that will provide high performance and resilience. But applications are only useful if they can provide scientific insight, and the unprecedented data produced by these applications require a complete analysis work ow that includes new technology to scalably collect, reduce, organize, curate, and analyze the data into actionable decisions. This requires approaching scientific computing in a holistic manner, encompassing the entire user workflow - from conception of a problem, setting up the problem with validated inputs, performing high-fidelity simulations, to the application of uncertainty quantification to the final analysis. The software stack plan defined here aims to address all of these needs by extending current technologies to Exascale where possible, by performing the research required to conceive of new approaches necessary to address unique problems where current approaches will not suffice, and by deploying high-quality and robust software products on the platforms developed in the Exascale systems project. The ECP ST portfolio has established a set of interdependent projects that will allow for the research, development, and delivery of a comprehensive software stack,

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Upcycling of Mixed Aluminum Alloy Shredder Scrap using Shear Processing

Conservation of critical materials is an increasing area of focus in the Unites States. In 2023, aluminum was added to the US Department of Energy Final Critical Materials List which has spurred public and private research into sustainable management of these resources. Additionally, efficiency in manufacturing and conservation of natural resources are growing concerns with targets to lower global carbon emissions, as primary aluminum alloy production is energy intensive, requiring 14 MWh of electricity plus 0.4 tonnes of CO2 per tonne of Al. Due to these factors, is essential that more sustainable manufacturing methods for aluminum alloys are developed going forward. To this end, much research is ongoing on the topic of more efficient utilization and recovery. However, most of this research still requires primary aluminum in the production process. Here, it will be attempted to bypass the use of primary aluminum and produce useful material recycled from 100% post-consumer scrap. Even considering recent developments in recycling of Al scrap, there is still a large amount of post-consumer scrap that is underutilized due to high impurity content, and that amount will increase significantly as more and more aluminum alloys are utilized in vehicles. This “scrap wave” is expected to cover 80% of the demand for automotive aluminum alloys by 2050 . A challenge to be addressed before the coming scrap wave can be fully utilized is that the tolerance of manufacturing techniques to impurities or off-spec alloy compositions must be increased. Particularly, in 5000-and 6000-series alloys (the most common wrought alloys in durable products), excess iron, copper, and silicon create brittle intermetallics during casting that remain in the extruded microstructure which limit the formability, ductility, and corrosion resistance of the alloy. Concerningly, many of the highest-volume post-consumer aluminum scrap streams such as automotive shredder scrap contain a mix of alloys including both wrought and cast alloys. Their compositions can vary widely depending on geography and the time of year. Because they are mixed, they often contain high content of multiple alloying elements such as Si and Cu in higher concentrations than are found in typical wrought alloys. They may also be contaminated with non-Al alloys from fasteners that get mixed in and often have high content of unwanted elements such as Fe. As a method for utilizing these underused scrap streams that are high in tramp elements, an emerging extrusion technology is being developed at the Pacific Northwest National Laboratory (PNNL) that aims to upcycle 100% post-consumer aluminum scrap directly into extruded components without the addition of primary aluminum . This new technology, called Shear Assisted Processing and Extrusion (ShAPE), is enabling a shift away from today’s recycling paradigm by reaching deeper into lower-value scrap streams, using shredder scrap as the extrusion billet material. Sometimes referred to as Twitch or Tweak, these scrap streams result from shredding and sorting of automobiles, building materials, appliances, and consumer goods. ShAPE combines the linear axis of conventional extrusion with a rotating extrusion die. This rotating die applies large strain to the material during extrusion, which breaks up large impurity-containing intermetallic particles, reducing their deleterious effects. This has been demonstrated for 6063 machining scrap spiked with excess Fe, and Twitch scrap high in Fe, Si and Cu where strength and ductility were retained for both feedstock compositions. Additionally, the extreme plastic deformation during ShAPE enables extrusion of billets with high Si that are too brittle for processing by conventional extrusion. By using 100% post-consumer shedder scrap as feedstock, ShAPE has the potential to slash embodied energy and carbon in extruded components by >80% compared to conventional extrusion of primary aluminum alloys.

Milligan, Brian K.↗