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DOE OSTI2016

XVis: Visualization for the Extreme-Scale Scientific-Computation Ecosystem. Mid-year report FY16 Q2

The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. This project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressing four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

XVis: Visualization for the Extreme-Scale Scientific-Computation Ecosystem: Mid-year report FY17 Q2

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

XVis: Visualization for the Extreme-Scale Scientific-Computation Ecosystem: Year-end report FY17.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

XVis: Visualization for the Extreme-Scale Scientific-Computation Ecosystem (Year-end report FY16 Q4)

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2025

Describing Seasonal Mixtures of Cloud Regimes Via “Regimes of Regimes”

We propose a new type of cloud classification, relevant to monthly or longer time scales, but which inherently still encompasses cloud subgrid variability information at ~100 km scales. Our proposed classification partitions frequencies of occurrence over these scales of previously defined cloud regimes (CRs). We call the resulting distinct cloud entities regimes of regimes (RORs). While the CRs have been previously shown to successfully classify daily mesoscale subgrid variability via distributions of cloud fraction within distinct combinations of cloud top pressure and cloud optical thickness, the RORs essentially represent the prevalent seasonal mixtures of these CRs. RORs thus embody the seasonal cloudiness of a mesoscale region. We show that each ROR can still be associated with more traditional cloud classifications via composites of coincident active (lidar and cloud radar) cloud views. In a first application that gauges the potential utility of RORs, we pair them with CERES EBAF radiative fluxes to gain insight into recent trends of the cloud radiative effect. The ROR corresponding to an environment of shallow convection stands out in this analysis largely because of its declining population. Our study demonstrates the potential of RORs to categorize globally mesoscale cloudiness at monthly/seasonal scales and to serve as proxies of different atmospheric states at these scales.

Nayeong Cho↗

DOE OSTI2023

Exploring strongly correlated quantum spin systems with quantum computers

At inception, quantum annealing leveraged quantum mechanics for classical optimization tasks. However, as machine coherence increases, the realization of quantum spin systems has emerged as an even more fruitful application of this computational model. Alternatives to the standard gate model deserve exploration, to achieve useful quantum advantage via analog quantum computing. The recent demonstration of so-called coherent quantum annealing with 1,000s of qubits, further expands the potential for this hardware to explore quantum system dynamics where the effects of quantum fluctuations can be carefully controlled and observed directly. Implementing existing celebrated spin models—or in fact new and dedicated ones—into quantum annealers will lead to observation and detection of quantum phenomena not yet observed, or not visualized directly, in experimental physics laboratories. Rather than computing or simulating quantum systems, these quantum computers allow one to simply build quantum systems, and experiment on them in an uniquely controlled way, with characterization down to the constitutive degree of freedom. This provides an unprecedented opportunity for understanding the physics of quantum spin systems. Keywords: Theoretical physics currently abounds of interesting theoretical spin models to explore frustration, strongly correlated spins, spin liquids, fractionalized excitations, and topological matter. However enticing, such models are generally only weak proxies for the properties of actual materials. In quantum annealers these models could be realized and experimented upon. Moreover, many more realistic models of such materials could be realized in quantum annealers. Employed in this way, quantum annealers provide an extraordinary versatile platform to explore quantum effects that are hard to find, detect, and characterize in natural materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Automatic speech recognition predicts contemporaneous earthquake fault displacement

Abstract Significant progress has been made in probing the state of an earthquake fault by applying machine learning to continuous seismic waveforms. The breakthroughs were originally obtained from laboratory shear experiments and numerical simulations of fault shear, then successfully extended to slow-slipping faults. Here we apply the Wav2Vec-2.0 self-supervised framework for automatic speech recognition to continuous seismic signals emanating from a sequence of moderate magnitude earthquakes during the 2018 caldera collapse at the Kīlauea volcano on the island of Hawai’i. We pre-train the Wav2Vec-2.0 model using caldera seismic waveforms and augment the model architecture to predict contemporaneous surface displacement during the caldera collapse sequence, a proxy for fault displacement. We find the model displacement predictions to be excellent. The model is adapted for near-future prediction information and found hints of prediction capability, but the results are not robust. The results demonstrate that earthquake faults emit seismic signatures in a similar manner to laboratory and numerical simulation faults, and artificial intelligence models developed for encoding audio of speech may have important applications in studying active fault zones.

58 GEOSCIENCES↗

DOE OSTI2019

XVis: Visualization for the Extreme-Scale Scientific Computation Ecosystem (Final Report)

Scientific computing is no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. The XVis project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressing four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis. This report reviews the accomplishments of the XVis project to prepare scientific visualization for Exascale computing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

XVis: Visualization for the Extreme-Scale Scientific Computation Ecosystem. Final Report

Scientific computing is no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/0 limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. The XVis project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressing four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis. This report reviews the accomplishments of the XVis project to prepare scientific visualization for Exascale computing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Machine learning-accelerated discovery of heat-resistant polysulfates for electrostatic energy storage

The development of heat-resistant dielectric polymers that withstand intense electric fields at high temperatures is critical for electrification. Balancing thermal stability and electrical insulation, however, is exceptionally challenging as these properties are often inversely correlated. A traditional intuition-driven polymer design approach results in a slow discovery loop that limits breakthroughs. Here we present a machine learning-driven strategy to rapidly identify high-performance, heat-resistant polymers. A trustworthy feed-forward neural network is trained to predict key proxy parameters and down select polymer candidates from a library of nearly 50,000 polysulfates. The highly efficient and modular sulfur fluoride exchange click chemistry enables successful synthesis and validation of selected candidates. A polysulfate featuring a 9,9-di(naphthalene)-fluorene repeat unit exhibits excellent thermal resilience and achieves ultrahigh discharged energy density with over 90% efficiency at 200 °C. Its exceptional cycling stability underscores its promise for applications in demanding electrified environments.

Li, He↗

DOE OSTI2022

A Machine Learning-Assisted Framework to Control Thermally Anisotropic Building Envelopes in Residential Buildings

To curb the energy consumption of buildings and their related CO2 emissions, Oak Ridge National Laboratory (ORNL) has developed the thermally anisotropic building envelope (TABE) —a multi-layer design comprising insulation materials and metal foils connected to thermal loops. In this study, a machine learning-assisted framework was developed to control the TABE in residential buildings to reduce the computation load for future optimal rule-based control and application. First, a 2D finite element model was established in COMSOL to calculate the hourly heat flux through exterior walls installed with the TABE. Then, TABE wall heat fluxes were simulated for various given indoor and outdoor boundary conditions, as well as thermal loops fluid temperatures and flow rates. Since the finite element simulations are computationally expensive, an artificial neural network (ANN) was then trained to use as a proxy of the finite element (COMSOL) modeling. Finally, the trained ANN model was coupled with the EnergyPlus model to predict the energy consumption of a US Department of Energy prototype single-family house installed with the TABE. An optimal simple rule-based control was determined from predefined rules for a case study. The results demonstrate that the developed machine learning–assisted framework can reduce 99.9% of the computation time while efficiently managing residential building energy for installed TABE walls.

Shen, Zhenglai↗

NASA NTRS2021

The Analysis of Using Satellite Soil Moisture Observations for Flood Detection, Evaluating Over the Thailand’s Great Flood of 2011

A flood monitoring and warning system provides critical information that can protect property and save lives. A basin-scale flood monitoring system requires an effective observation platform that offers extensive ground coverage of flood conditions, low latency, and high spatiotemporal resolution. While satellite imagery offers substantial spatial flood extent in detail due to its high spatial resolution, the coarse temporal resolution and cloud obstruction limit its near real-time application. Daily soil moisture data derived from satellite sensors at a scale of a few km can be used to monitor extreme wet surface conditions arising in flood occurrences. This study analyses the flood detection capabilities of several sources of soil moisture information, including the Soil Moisture and Ocean Salinity mission (SMOS), the Advanced Microwave Scanning Radiometer on EOS (AMSR-E), the Advanced SCATterometer (ASCAT) on MetOp, the Global Land Data Assimilation System (GLDAS), and the WaterGAP Global Hydrology Model (WGHM). In addition to soil moisture, the analysis includes measurements of surface reflectance from the Moderate Resolution Imaging Spectroradiometer (MODIS), precipitation measurements from the Tropical Rainfall Measuring Mission (TRMM), and terrestrial water storage estimates from the Gravity Recovery And Climate Experiment (GRACE) as proxies for flood inundations. The analysis was conducted over the Chao Phraya River Basin (CPB) in Thailand, where the Great Flood of 2011 led to one of the most significant economic losses in the country's history. Satellite-derived soil moisture exhibits a stronger correlation with the flood inundations than the precipitation, model-derived soil moisture, and terrestrial water storage data. SMOS soil moisture observation agrees best with the MODIS-derived flood extent/occurrence, both in terms of spatial distribution and timing, and providing approximated flood lead-time of one week or longer. A neural network constructed from SMOS and MODIS data is used to predict flood intensity/occurrence (given soil moisture input) with a predicted time window from eight days to thirty-two days. The short-term prediction (e.g., eight days) achieves the highest accuracy with an averaged recovery rate of approximately 60% (correlation coefficient). This study's results suggest a potential application of satellite soil moisture data in assisting flood monitoring and warning systems.

Satellite soil moisture↗

NASA NTRS2008

Problem Reporting System

The Problem Reporting System (PRS) is a Web application, running on two Web servers (load-balanced) and two database servers (RAID-5), which establishes a system for submission, editing, and sharing of reports to manage risk assessment of anomalies identified in NASA's flight projects. PRS consolidates diverse anomaly-reporting systems, maintains a rich database set, and incorporates a robust engine, which allows tracking of any hardware, software, or paper process by configuring an appropriate life cycle. Global and specific project administration and setup tools allow lifecycle tailoring, along with customizable controls for user, e-mail, notifications, and more. PRS is accessible via the World Wide Web for authorized user at most any location. Upon successful log-in, the user receives a customizable window, which displays time-critical 'To Do' items (anomalies requiring the user s input before the system moves the anomaly to the next phase of the lifecycle), anomalies originated by the user, anomalies the user has addressed, and custom queries that can be saved for future use. Access controls exist depending on a user's role as system administrator, project administrator, user, or developer, and then, further by association with user, project, subsystem, company, or item with provisions for business-to-business exclusions, limitations on access according to the covert or overt nature of a given project, all with multiple layers of filtration, as needed. Reporting of metrics is built in. There is a provision for proxy access (in which the user may choose to grant one or more other users to view screens and perform actions as though they were the user, during any part of a tracking life cycle - especially useful during tight build schedules and vacations to keep things moving). The system also provides users the ability to have an anomaly link to or notify other systems, including QA Inspection Reports, Safety, GIDEP (Government-Industry Data Exchange Program) Alert, Corrective Actions, and Lessons Learned. The PRS tracking engine was designed as a very extensible and scalable system, able to support additional applications, with future development possibilities already discussed, including Incident Surprise Anomalies (for anomalies occurring during Operations phases of NASA Flight projects), GIDEP and NASA Alerts, and others.

Potter, Don↗

NASA NTRS2012

An Evaluation of Protocols for UAV Science Applications

This paper identifies data transport needs for current and future science payloads deployed on the NASA Global Hawk Unmanned Aeronautical Vehicle (UAV). The NASA Global Hawk communication system and operational constrains are presented. The Genesis and Rapid Intensification Processes (GRIP) mission is used to provide the baseline communication requirements as a variety of payloads were utilized in this mission. User needs and desires are addressed. Protocols are matched to the payload needs and an evaluation of various techniques and tradeoffs are presented. Such techniques include utilization rate-base selective negative acknowledgement protocols and possible use of protocol enhancing proxies. Tradeoffs of communication architectures that address ease-of-use and security considerations are also presented.

Ivancic, William D.↗

NASA NTRS2006

Addressing the Tension Between Strong Perimeter Control an Usability

This paper describes a strong perimeter control system for a general purpose processing system, with the perimeter control system taking significant steps to address usability issues, thus mitigating the tension between strong perimeter protection and usability. A secure front end enforces two-factor authentication for all interactive access to an enclave that contains a large supercomputer and various associated systems, with each requiring their own authentication. Usability is addressed through a design in which the user has to perform two-factor authentication at the secure front end in order to gain access to the enclave, while an agent transparently performs public key authentication as needed to authenticate to specific systems within the enclave. The paper then describes a proxy system that allows users to transfer files into the enclave under script control, when the user is not present to perform two-factor authentication. This uses a pre-authorization approach based on public key technology, which is still strongly tied to both two-factor authentication and strict control over where files can be transferred on the target system. Finally the paper describes an approach to support network applications and systems such as grids or parallel file transfer protocols that require the use of many ports through the perimeter. The paper describes a least privilege approach that dynamically opens ports on a host-specific, if-authorized, as-needed, just-in-time basis.

Hinke, Thomas H.↗

DOE OSTI2021

Elucidation of trophic interactions in an unusual single-cell nitrogen-fixing symbiosis using metabolic modeling

Marine nitrogen-fixing microorganisms are an important source of fixed nitrogen in oceanic ecosystems. The colonial cyanobacterium Trichodesmium and diatom symbionts were thought to be the primary contributors to oceanic N 2 fixation until the discovery of the unusual uncultivated symbiotic cyanobacterium UCYN-A ( Candidatus Atelocyanobacterium thalassa ). UCYN-A has atypical metabolic characteristics lacking the oxygen-evolving photosystem II, the tricarboxylic acid cycle, the carbon-fixation enzyme RuBisCo and de novo biosynthetic pathways for a number of amino acids and nucleotides. Therefore, it is obligately symbiotic with its single-celled haptophyte algal host. UCYN-A receives fixed carbon from its host and returns fixed nitrogen, but further insights into this symbiosis are precluded by both UCYN-A and its host being uncultured. In order to investigate how this syntrophy is coordinated, we reconstructed bottom-up genome-scale metabolic models of UCYN-A and its algal partner to explore possible trophic scenarios, focusing on nitrogen fixation and biomass synthesis. Since both partners are uncultivated and only the genome sequence of UCYN-A is available, we used the phylogenetically related Chrysochromulina tobin as a proxy for the host. Through the use of flux balance analysis (FBA), we determined the minimal set of metabolites and biochemical functions that must be shared between the two organisms to ensure viability and growth. We quantitatively investigated the metabolic characteristics that facilitate daytime N 2 fixation in UCYN-A and possible oxygen-scavenging mechanisms needed to create an anaerobic environment to allow nitrogenase to function. This is the first application of an FBA framework to examine the tight metabolic coupling between uncultivated microbes in marine symbiotic communities and provides a roadmap for future efforts focusing on such specialized systems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Maxwell–Dirac stress–energy tensor in terms of Fierz bilinear currents

We analyse the stress–energy tensor for the self-coupled Maxwell–Dirac system in the bilinear current formalism, using two independent approaches. The first method used is that attributed to Belinfante: starting from the spinor form of the action, the well-known canonical stress–energy tensor is augmented, by extending the Noether symmetry current to include contributions from the Lorentz group, to a manifestly symmetric form. This form admits a transcription to bilinear current form. The second method used is the variational derivation based on the covariant coupling to general relativity. The starting point here at the outset is the transcription of the action using, as independent field variables, both the bilinear currents, together with a gauge invariant vector field (a proxy for the electromagnetic vector potential). A central feature of the two constructions is that they both involve the mapping of the Dirac contribution to the stress–energy from the spinor fields to the equivalent set of bilinear tensor currents, through the use of appropriate Fierz identities. Although this mapping is done at quite different stages, nonetheless we find that the two forms of the bilinear stress–energy tensor agree. Finally, as an application, we consider the reduction of the obtained stress–energy tensor in bilinear form, under the assumption of spherical symmetry. -- Highlights: •Maxwell–Dirac stress–energy tensor derived in manifestly gauge invariant bilinear form. •Dirac spinor Belinfante tensor transcribed to bilinear fields via Fierz mapping. •Variational stress–energy obtained via bilinearized action, in contrast to Belinfante case. •Independent derivations via the Belinfante and variational methods agree, as required. •Spherical symmetry reduction given as a working example for wider applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Sirepo for Synchrotron Radiation Workshop

Sirepo is an open source framework for cloud computing. The graphical user interface (GUI) for Sirepo, also known as the client, executes in any HTML5 compliant web browser on any computing platform, including tablets. The client is built in JavaScript, making use of the following open source libraries: Bootstrap, which is fundamental for cross-platform web applications; AngularJS, which provides a model–view–controller (MVC) architecture and GUI components; and D3.js, which provides interactive plots and data-driven transformations. The Sirepo server is built on the following Python technologies: Flask, which is a lightweight framework for web development; Jinja, which is a secure and widely used templating language; and Werkzeug, a utility library that is compliant with the WSGI standard. We use Nginx as the HTTP server and proxy, which provides a scalable event-driven architecture. The physics codes supported by Sirepo execute inside a Docker container. One of the codes supported by Sirepo is the Synchrotron Radiation Workshop (SRW). SRW computes synchrotron radiation from relativistic electrons in arbitrary magnetic fields and propagates the radiation wavefronts through optical beamlines. SRW is open source and is primarily supported by Dr. Oleg Chubar of NSLS-II at Brookhaven National Laboratory.

Nagler, Robert↗