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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Employing artificial intelligence to steer exascale workflows with colmena

Computational workflows are a common class of application on supercomputers, yet the loosely coupled and heterogeneous nature of workflows often fails to take full advantage of their capabilities. We created Colmena to leverage the massive parallelism of a supercomputer by using Artificial Intelligence (AI) to learn from and adapt a workflow as it executes. Colmena allows scientists to define how their application should respond to events (e.g., task completion) as a series of cooperative agents. In this paper, we describe the design of Colmena, the challenges we overcame while deploying applications on exascale systems, and the science workflows we have enhanced through interweaving AI. The scaling challenges we discuss include developing steering strategies that maximize node utilization, introducing data fabrics that reduce communication overhead of data-intensive tasks, and implementing workflow tasks that cache costly operations between invocations. These innovations coupled with a variety of application patterns accessible through our agent-based steering model have enabled science advances in chemistry, biophysics, and materials science using different types of AI. In conclusion, our vision is that Colmena will spur creative solutions that harness AI across many domains of scientific computing.

Workflows↗
DOE OSTI2025

HEP High Power Targetry Roadmap -- Workshop Report

Designing a reliable target is already a challenge for MW-class facilities today and has led several major accelerator facilities to operate at lower than design power due to target concerns. With present plans to increase beam power for next generation accelerator facilities in the next decade, timely R and D in support of robust high power targets is critical to secure the full physics benefits of ambitious accelerator power upgrades. A comprehensive R and D program must be implemented to address the many complex challenges faced by multi MW beam intercepting devices. This roadmap is envisioned to be helpful to the DOE-OHEP office when planning and prioritizing future R and D activities as well as leveraging synergies across the Office of Science. The roadmap will be extremely beneficial to the broader (external to DOE HEP) HPT community by communicating OHEP s high level strategy and objectives for HPT R and D and highlighting possible opportunities for collaboration.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Studying Aerosol, Clouds, and Air Quality in the Coastal Urban Environment of Southeastern Texas

A multi-agency succession of field campaigns was conducted in southeastern Texas during July 2021 through October 2022 to study the complex interactions of aerosols, clouds and air pollution in the coastal urban environment. As part of the Tracking Aerosol Convection interactions Experiment (TRACER), the TRACER- Air Quality (TAQ) campaign the Experiment of Sea Breeze Convection, Aerosols, Precipitation and Environment (ESCAPE) and the Convective Cloud Urban Boundary Layer Experiment (CUBE), a combination of ground-based supersites and mobile laboratories, shipborne measurements and aircraft-based instrumentation were deployed. These diverse platforms collected high-resolution data to characterize the aerosol microphysics and chemistry, cloud and precipitation micro- and macro-physical properties, environmental thermodynamics and air quality-relevant constituents that are being used in follow-on analysis and modeling activities. We present the overall deployment setups, a summary of the campaign conditions and a sampling of early research results related to: (a) aerosol precursors in the urban environment, (b) influences of local meteorology on air pollution, (c) detailed observations of the sea breeze circulation, (d) retrieved supersaturation in convective updrafts, (e) characterizing the convective updraft lifecycle, (f) variability in lightning characteristics of convective storms and (g) urban influences on surface energy fluxes. The work concludes with discussion of future research activities highlighted by the TRACER model-intercomparison project to explore the representation of aerosol-convective interactions in high-resolution simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

NA-22 Quarterly Report: April-June, 2020

At LLNL we contribute to two projects in NNSA-IAEC Science and Technology Working Group Area V: Basic Science of Waste Management & Subsurface Science. The motivation behind Topic Area V is to evaluate the scientific and safety case for an intermediate borehole to house Israel’s nuclear waste. WM1 (SNL lead) is Thermomechanical Damage (initially called Damage Accumulation and Wellbore Stability). This work focuses on evaluating the damage to the host rock induced by excavation and heat released from a possible radioactive waste repository/borehole. WM2 (LLNL lead) is Radionuclide Facilitated Transport in Carbonate Rock (initially called Colloidal Transport of Radionuclides). This work focuses on better understanding the transport of radionuclides and colloids from a nuclear waste repository/borehole in a vadose zone environment through experimentation and modeling. In the second quarter (this report) our work has been delayed in part due to COVID-19. LLNL went into shelter in place (SIP), minimum safe operations mid-March. Operations at LLNL have been slowly ramping up with 50% of the workforce back onsite in limited capacity and telecommuting widely used. The good news is that our labs opened up the last week in June and experiments are expected to start up again for WM2 Radionuclide Facilitated Transport in July. LLNL’s contribution to WM1 Thermochemical Damage modeling efforts also started back up in late June. We expect to be able to catch up on much of our work by the end of next quarter. The three national laboratories communication on a bi-monthly basis to make sure Area V projects remain on track and we have a monthly conference call with our Israeli counterparts to make sure we are communicating priorities and coordinating project details.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

HAM: Hotspot-Aware Manager for Improving Communications with 3D-Stacked Memory

merging High-Performance Computing (HPC) workloads, such as graph analytics, machine learning, and big data science, are data-intensive. Data-intensive workloads usually present fine-grained memory accesses with limited or no data locality, and thus incur frequent cache misses and low utilization of memory bandwidth. 3D-stacked memory devices such as Hybrid Memory Cube (HMC) and High Bandwidth Memory (HBM) can provide significantly higher bandwidth than conventional memory modules. However, the traditional interfaces and optimization methods for JEDEC DDR devices do not allow to fully exploit the potential performance of 3D-stacked memory with the massive amount of irregular memory accesses of data-intensive applications. In this paper, we propose a novel Hotspot-Aware Manager (HAM) infrastructure for 3D-stacked memory devices capable of optimizing memory access streams via request aggregation, hotspot detection, and in-memory prefetching. %and an associated hotspot-aware page policy. We present the HAM design and implementation, and simulate it on a system using RISC-V embedded cores with attached HMC devices. We extensively evaluate HAM with over 12 benchmarks and applications representing diverse irregular memory access patterns. The results show that, on average, HAM reduces redundant requests by 37.51\% and increases the prefetch buffer hit rate by 4.2 times, compared to a baseline streaming prefetcher. On the selected benchmark set, HAM provides performance gains of 21.81\% in average (up to 34.28\%) and power savings of 35.07\% over a standard 3D-stacked memory.

Wang, Xi↗
DOE OSTI2020

Exploiting Chemistry and Molecular Systems for Quantum Information Science

The power of chemistry to prepare new compositions of matter has driven the quest for new approaches to solve problems having global societal impact, such as renewable energy, healthcare, and information science. In the latter case, the intrinsic quantum nature of molecules offers intriguing new possibilities to advance the emerging field of Quantum Information Science (QIS). In this Perspective, we discuss how chemical systems and reactions can impact quantum computing, communication, and sensing. Hierarchical molecular design and synthesis, from small molecules to supramolecular assemblies, combined with new spectroscopic probes of quantum coherence and theoretical modeling of complex systems, offer a broad range of possibilities to realize practical QIS applications.

quantum computing, Spectrocopy, computational chem↗
DOE OSTI2024

Estimating coccidioidomycosis endemicity while accounting for imperfect detection using spatio - temporal occupancy modeling

Coccidioidomycosis, or Valley fever, is an infectious disease caused by inhaling Coccidioides fungal spores. Incidence has risen in recent years, and it is believed the endemic region for Coccidioides is expanding in response to climate change. While Valley fever case data can help us understand trends in disease risk, using case data as a proxy for Coccidioides endemicity is not ideal because case data suffers from imperfect detection, including false positives (e.g., travel-related cases reported outside of endemic area) and false negatives (e.g., misdiagnosis or underreporting). Here we proposed a Bayesian, spatio-temporal occupancy model to relate monthly, county-level presence/absence data on Valley fever cases to latent endemicity of Coccidioides, accounting for imperfect detection. We used our model to estimate endemicity in the western United States. We estimated high probability of endemicity in southern California, Arizona, and New Mexico, but also in regions without mandated reporting, including western Texas, eastern Colorado, and southeastern Washington. We also quantified spatio-temporal variability in detectability of Valley fever, given an area is endemic to Coccidioides. We estimated an inverse relationship between lagged 3- and 9-month precipitation and case detection, and a positive association with agriculture. This work can help inform public health surveillance needs and identify areas that would benefit from mandatory case reporting.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

First-principles study of the T center in silicon

The T center in silicon is a well-known carbon-based color center that has been recently considered for quantum technology applications. Using first-principles computations, we show that the excited state is formed by a defect-bound exciton made of a localized defect state occupied by an electron to which a hole is bound. The localized state is of strong carbon p character and reminiscent of the localization of the unpaired electron in the ethyl radical molecule. The radiative lifetime for the defect-bound exciton is calculated to be on the order of microseconds, much longer than for other quantum defects such as the nitrogen vacancy center in diamond and in agreement with experiments. The longer lifetime is associated with the small transition dipole moment as a result of the very different nature of the localized and delocalized states forming the defect-bound exciton. Finally, we use first-principles calculations to assess the stability of the T center. Here, we find the T center to be stable against decomposition into simpler defects when keeping the stoichiometry fixed. However, we identify that the T center is easily prone to (de)hydrogenation and so requires very precise annealing conditions (temperature and atmosphere) to be efficiently formed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optimizing Irregular Communication with Neighborhood Collectives and Locality-Aware Parallelism

Irregular communication often limits both the performance and scalability of parallel applications. Typically, applications individually implement irregular communication as point-to-point, and any optimizations are integrated directly into the application. As a result, these optimizations lack portability. It is difficult to optimize point-to-point messages within MPI, as the interface for single messages provides no information on the collection of all communication to be performed. However, the persistent neighbor collective API, released in the MPI 4 standard, provides an interface for portable optimizations of irregular communication within MPI libraries. This paper presents methods for implementing existing optimizations for irregular communication within neighborhood collectives, analyzes the impact of replacing point-to-point communication in existing codebases such as Hypre BoomerAMG with neighborhood collectives, and finally shows up to a 1.38x speedup on sparse matrix-vector multiplication communication within a BoomerAMG solve through the use of our optimized neighbor collectives. Here, the authors analyze three implementations of persistent neighborhood collectives for Alltoallv: an unoptimized wrapper of standard point-to-point communication, and two locality-aware aggregating methods. The second locality-aware implementation exposes an non-standard interface to perform additional optimization, and the authors present the additional 0.07x speedup from the extended interface. All optimizations are available in an open-source codebase, MPI Advance, which sits on top of MPI, allowing for optimizations to be added into existing codebases regardless of the system MPI install.

AMG↗
DOE OSTI2020

MST e-News Winter 2020

Articles in this issue include: From Ellen's desk; Advances in aerial payload vessels: Spherical aerogel shells hold vacuum; New materials deformation details emerge through combination of neutron and high-energy x-ray diffraction measurements; and Hans Herrmann named 2019 APS Fellow.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The FLOod Probability Interpolation Tool (FLOPIT): A Simple Tool to Improve Spatial Flood Probability Quantification and Communication

Understanding flood probabilities is essential to making sound decisions about flood-risk management. Many people rely on flood probability maps to inform decisions about purchasing flood insurance, buying or selling real-estate, flood-proofing a house, or managing floodplain development. Current flood probability maps typically use flood zones (for example the 1 in 100 or 1 in 500-year flood zones) to communicate flooding probabilities. However, this choice of communication format can miss important details and lead to biased risk assessments. Here we develop, test, and demonstrate the FLOod Probability Interpolation Tool (FLOPIT). FLOPIT interpolates flood probabilities between water surface elevation to produce continuous flood-probability maps. FLOPIT uses water surface elevation inundation maps for at least two return periods and creates Annual Exceedance Probability (AEP) as well as inundation maps for new return levels. Potential advantages of FLOPIT include being open-source, relatively easy to implement, capable of creating inundation maps from agencies other than FEMA, and applicable to locations where FEMA published flood inundation maps but not flood probability. Using publicly available data from the Federal Emergency Management Agency (FEMA) flood risk databases as well as state and national datasets, we produce continuous flood-probability maps at three example locations in the United States: Houston (TX), Muncy (PA), and Selinsgrove (PA). We find that the discrete flood zones generally communicate substantially lower flood probabilities than the continuous estimates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Pollution in the Press: Employing Text Analytics to Understand Regional Water Quality Narratives

Drinking water has and will continue to be at the foundation of our nation’s well-being and there is a growing interest in United States (US) drinking water quality. Nearly 30% of the United States population obtained their water from community water systems that did not meet federal regulations in 2019. Given the heavy interactions between society and drinking water quality, this study integrates social constructionism, environmental injustice, and sociohydrological systems to evaluate local awareness of drinking water quality issues. By employing text analytics, we explore potential drivers of regional water quality narratives within 25 local news sources across the United States. Specifically, we assess the relationship between printed local newspapers and water quality violations in communities as well as the influence of social, political, and economic factors on the coverage of drinking water quality issues. Results suggest that the volume and/or frequency of local drinking water violations is not directly reflected in local news coverage. Additionally, news coverage varied across sociodemographic features, with a negative relationship between Hispanic populations and news coverage of Lead and Copper Rule, and a positive relationship among non-Hispanic white populations. These findings extend current understanding of variations in local narratives to consider nuances of water quality issues and indicate opportunities for increasing equity in environmental risk communication.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Integration of Wireless Sensor Networks and Battery-free RFID for Advanced Reactors

To address an important need for Nuclear Power Plants (NPPs) to significantly reduce the amount of the required cables for sensor data communications, this Phase I SBIR effort successfully developed and demonstrated a novel low-cost proof-of-concept prototype of a secure wireless sensor network backbone communications system. This system combines commercially available low power, low cost XBEE wireless communications network and passive (battery-free) Radio Frequency Identification (RFID) systems to report individual sensor data and their location through the containment wall for rapid response to anomalies in nuclear facilities. This WIreless Sensing and Locating (WISLO) system network architecture allows non-intrusive wireless collection of sensor data with the sensor’s accurate location information from inside of the instrumentation or containment area with minimal need for power sources. The multi-node sensor data in the containment area is wirelessly transmitted to outside through the metal reinforced concrete walls without the need for any batteries. The WISLO system could be readily used in current reactor fleet and future advanced reactors, as well as in small modular reactors (SMR). The WISLO system is the first dual frequency battery-free trough the wall communications backbone system developed specifically for use in nuclear power plants. It not only can modernize the sensor monitoring practices in the existing reactor fleet, but also offers a secure, low-cost solution to advanced reactors and SMRs by removing cables and issues related to them such as cable integrity, reporting delays, and installation and maintenance costs. The intent is to improve process safety, reliability, efficiency, and cost effectiveness to the monitoring and maintenance process in current and future plants. As we address the next productization and manufacturing capabilities in the next phase, this system will serve the needs of many commercial and government applications in remote monitoring of sensor data that demand battery-free transmission of sensor data such as Internet-of-Things (IOT).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Retrieval of Cloud Liquid Water Using Microwave Signals from LEO Satellites: A Feasibility Study through Simulations

A novel method, using low Earth orbit (LEO) satellite microwave communication links for cloud liquid water measurements, is introduced in this paper. The feasibility of this approach is studied through simulations of the retrieval system including a LEO satellite communicating with a group of ground receivers equipped with signal-to-noise ratio (SNR) estimators, a synthetic cloud attenuation field and a tomographic retrieval algorithm. Rectangular and Gaussian basis functions are considered to define the targeted field. Simulation results suggest that the proposed least-squares based retrieval algorithm produces satisfactory outcomes for both types of basis functions. The root-mean-square error of the retrieved field is around 0.2 dB/km, with the range of the reference field as 0 to 2.35 dB/km. It is also confirmed that the partial retrieval of the cloud field is achievable when a limited number of receivers with restricted locations are available. The retrieval outcomes exhibit properties of high resolution and low error, indicating that the proposed approach has great potential for cloud observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Applications of visualization technology in the structural sciences

The structural sciences are undergoing a transformation driven by advancements in visualization technologies that aid researchers in understanding and communicating experimental data from complex molecular systems. New applications of integrative structural biological and biophysical approaches add a wide variety of complementary information from a broad range of scientific disciplines. These approaches extend structural biophysical methodologies to enable research by the incorporation of a variety of data streams and utilization of tools like molecular graphics, virtual reality, and machine learning. To redefine how structural data—particularly from cryo-electron microscopy and x-ray crystallography—are fed forward for scientific exploration and communication, the advances in tools for data visualization and interpretation have been critical. By bringing molecular systems into an interactive three-dimensional space, these novel technologies enhance research workflows, facilitate structure-based drug design, and create engaging educational experiences. Taken together, these visualization innovations are essential tools for advancing the field by making concepts more accessible and compelling.

Eng, Edward T. [New York Structural Biology Center↗
DOE OSTI2024

Remote operation of the DIII-D National Fusion Facility

Abstract Full remote scientific operation of the DIII-D National Fusion Facility is now possible through significant advances in the computer science hardware and software infrastructure made over the last decade. Capabilities around information visualization, data movement, and communication have all been enhanced. The level of capability deployed to remotely operate DIII-D required an infrastructure advancement over what had previously been achieved in the fusion community. The large quantity of real-time data that is automatically displayed on DIII-D’s control room screens can now be visualized by remote participants via web-based applications. New audio/video solutions using the VoIP and instant messaging application Discord have been implemented to mimic the dynamic and ad-hoc scientific conversations that are critical in successfully operating an experimental campaign. Discord’s ability for a user to rapidly move between audio channels, text with images, and share screens is a significant enhancement over traditional videoconferencing tools. In addition, multiple combinations of broadcast audio are made available via a web-based application to allow remote participants to simultaneously listen to general announcements/sounds while conducting their own specific conversations. Secure methodologies have been put into place to allow remote control of hardware including DIII-D’s plasma control system application. Secure methods also included the ability of the on-site team to closely coordinate their work with remote team members which has been enhanced through extensions to the wireless network and the use of tablet computers for audio/video/screen sharing. However, no amount of software can fully replace the need for ‘hands on hardware.’ This infrastructure was severely stress tested during the COVID-19 pandemic where occupancy of the DIII-D control room was restricted. Operational efficiency during the pandemic, measured in discharges per hour, remained high (3.8 ± 0.8) compared to values obtained pre-pandemic (3.7 ± 0.8).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Graph Analytics on Jellyfish topology

Because large unstructured datasets is important for many science domains, distributed graph analytics is critical to many scientists. Unfortunately, obtaining scaling and performance for irregular communication is challenging because contemporary network interconnects are primarily designed to maximize bandwidths of fixed-neighborhoods large-message exchanges (e.g., stencils). Although there is no consensus on the “best” network topologies for irregular communication, unstructured graph-based interconnects can be more suitable. We analyze three popular graph workloads – clustering, pattern enumeration, and traversal — on comparable networks (in terms of resources and costs) constructed from Jellyfish Random Regular, Dragonfly and Fat tree topologies, varying the routing algorithms. Using packet-level simulations, we demonstrate up to 60% improvement in communication time with Jellyfish due to diversity of the short paths between arbitrary endpoints, which can reduce overall network stalls and congestion.

Graph Analytics, network topology, interconnect, H↗