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At least 613 records · Page 34

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Machine-learning-assisted deciphering of microstructural effects on ionic transport in composite materials: A case study of Li 7 La 3 Zr 2 O 12 -LiCoO 2

The effective diffusivity of ionic species in multiphase materials is critical for the design and function of composite materials for electrochemical energy storage. In practice, effective diffusivity depends sensitively not only on the intrinsic diffusivities of constituting materials but also on their topological arrangement; nevertheless, these coupled contributions are oversimplified in most analytical models. Here, we combine atomistically informed mesoscale modeling and machine learning (ML) analysis to unravel how such features affect effective diffusivity in two-phase composites. Using the Li 7 La 3 Zr 2 O 12 -LiCoO 2 composite solid-state battery cathode as a model system, we compute effective diffusivity for 600 distinct dense polycrystalline microstructures with different topological configurations of grains, grain boundaries, and heterointerfaces. We verify that in addition to atomic-scale variabilities, microstructural feature diversity can significantly impact effective transport properties. Across the ensemble of test microstructures, this often results in bimodal distributions of effective diffusivity that encompass two qualitatively distinct operating mechanisms, which we identify via flux analysis. An ML approach reveals that the most critical determining factors for effective diffusivity are the connectivity of bulk phases and their heterointerfaces. The role of ionic mobility at the heterointerfaces is also discussed. These insights highlight the combined importance of microstructure and interface engineering in tuning the transport properties of ionic species in composite materials. In conclusion, our framework can also be extended for understanding generic microstructure-property relationships in other complex multiphase materials.

25 ENERGY STORAGE↗

NASA NTRS2011

Incorporating JULES into NASA's Land Information System (LIS) and Investigations of Land-Atmosphere Coupling

NASA's Land Information System (LIS; lis.gsfc.nasa.gov) is a flexible land surface modeling and data assimilation framework developed over the past decade with the goal of integrating satellite- and ground-based observational data products and advanced land surface modeling techniques to produce optimal fields of land surface states and fluxes. LIS features a high performance and flexible design, and operates on an ensemble of land surface models for extension over user-specified regional or global domains. The extensible interfaces of LIS allow the incorporation of new domains, land surface models (LSMs), land surface parameters, meteorological inputs, data assimilation and optimization algorithms. In addition, LIS has also been demonstrated for parameter estimation and uncertainty estimation, and has been coupled to the Weather Research and Forecasting (WRF) mesoscale model. A visiting fellowship is currently underway to implement JULES into LIS and to undertake some fundamental science on the feedbacks between the land surface and the atmosphere. An overview of the LIS system, features, and sample results will be presented in an effort to engage the community in the potential advantages of LIS-JULES for a range of applications. Ongoing efforts to develop a framework for diagnosing land-atmosphere coupling will also be presented using the suite of LSM and PBL schemes available in LIS and WRF along with observations from the U. S .. Southern Great Plains. This methodology provides a potential pathway to study factors controlling local land-atmosphere coupling (LoCo) using the LIS-WRF system, which will serve as a testbed for future experiments to evaluate coupling diagnostics within the community.

Santanello, Joseph↗

DOE OSTI2021

Assimilation of a Coordinated Fleet of Uncrewed Aircraft System Observations in Complex Terrain: EnKF System Design and Preliminary Assessment

Abstract Uncrewed aircraft system (UAS) observations collected during the 2018 Lower Atmospheric Process Studies at Elevation—a Remotely Piloted Aircraft Team Experiment (LAPSE-RATE) field campaign were assimilated into a high-resolution configuration of the Weather Research and Forecasting Model using an ensemble Kalman filter. The benefit of UAS observations was assessed for a terrain-driven (drainage and upvalley) flow event that occurred within Colorado’s San Luis Valley (SLV) using independent observations. The analysis and prediction of the strength, depth, and horizontal extent of drainage flow from the Saguache Canyon and the subsequent transition to upvalley and up-canyon flow were improved relative to that obtained both without data assimilation (benchmark) and when only surface observations were assimilated. Assimilation of UAS observations greatly improved the analyses of vertical variations in temperature, relative humidity, and winds at multiple locations in the northern portion of the SLV, with reductions in both bias and the root-mean-square error of roughly 40% for each variable relative to the benchmark run. Despite these noted improvements, some biases remain that were tied to measurement error and/or the impact of the boundary layer parameterization on vertically spreading the observations, both of which require further exploration. The results presented here highlight how observations obtained with a fleet of profiling UAS improve limited-area, high-resolution analyses and short-term forecasts in complex terrain.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Exploring nonequilibrium phases of photo-doped Mott insulators with generalized Gibbs ensembles

Many experiments show that strong excitations of correlated quantum materials can cause non-thermal phases without equilibrium analogues. Understanding the origin and properties of these nonequilibrium states has been challenging due to the limitations of theoretical methods for nonequilibrium strongly correlated systems. In this work, we introduce a generalized Gibbs ensemble description that enables a systematic analysis of the long-time behavior of photo-doped states in Mott insulators based on equilibrium methods. We demonstrate the power of the method by mapping out the nonequilibrium phase diagram of the one-dimensional extended Hubbard model, which features η -pairing and charge density wave phases in a wide photo-doping range. We furthermore clarify that the peculiar kinematics of photo-doped carriers, and the interaction between them, play an essential role in the formation of these non-thermal phases. Our results establish a new path for the systematic analysis of nonequilibrium strongly correlated systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Detecting Multipartite Entanglement Patterns Using Single-Particle Green’s Functions

Here, we present a protocol for detecting multipartite entanglement in itinerant many-body electronic systems using single-particle Green’s functions. To achieve this, we first establish a connection between the quantum Fisher information and single-particle Green’s functions by constructing a set of witness operators built out of single electron creation and destruction operators in a doubled system. This set of witness operators is indexed by a momentum k. We compute the quantum Fisher information for these witness operators and show that for thermal ensembles it can be expressed as an autoconvolution of the single-particle spectral function. We then apply our framework to a one-dimensional fermionic system to showcase its effectiveness in detecting entanglement in itinerant electron models. We observe that the detected entanglement level is sensitive to the wave vector associated with witness operator. Our protocol will permit detecting entanglement in many-body systems using scanning tunneling microscopy and angle-resolved photoemission spectroscopy, two spectroscopies that measure the single-particle Green’s function. It offers the prospect of the experimental detection of entanglement through spectroscopies beyond the established route of measuring the dynamical spin response.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

MADA: Multi-Agent Design Assistant

MADA (Multi-Agent Design Assistant) is a Large Language Model (LLM) powered multi-agent framework that coordinates specialized agents for complex design workflows. The system was designed for HPC workflows with the following agents in mind: 1) A Job Management Agent (JMA) launches and manages ensemble simulations on HPC systems, 2) a Geometry Agent (GA) generates meshes, and 3) an Inverse Design Agent (IDA) proposes new designs informed by simulation outcomes. Our framework reduces cumbersome manual workflow setup, and enables automated design exploration at scale. However, the software also enables users to rapidly create new multi-agent systems. Simply define new agents in a configuration file, giving each their own set of tools (via MCP), and then chat and prompt your new multi-agent system. Is

Gunnarson, BrianS [Lawrence Livermore National Lab↗

NASA NTRS1993

Report of the proceedings of the Colloquium and Workshop on Multiscale Coupled Modeling

The Colloquium and Workshop on Multiscale Coupled Modeling was held for the purpose of addressing modeling issues of importance to planning for the Cooperative Multiscale Experiment (CME). The colloquium presentations attempted to assess the current ability of numerical models to accurately simulate the development and evolution of mesoscale cloud and precipitation systems and their cycling of water substance, energy, and trace species. The primary purpose of the workshop was to make specific recommendations for the improvement of mesoscale models prior to the CME, their coupling with cloud, cumulus ensemble, hydrology, air chemistry models, and the observational requirements to initialize and verify these models.

Koch, Steven E.↗

NASA NTRS2011

Influence of Aerosol Heating on the Stratospheric Transport of the Mt. Pinatubo Eruption

On June 15th, 1991 the eruption of Mt. Pinatubo (15.1 deg. N, 120.3 Deg. E) in the Philippines injected about 20 Tg of sulfur dioxide in the stratosphere, which was transformed into sulfuric acid aerosol. The large perturbation of the background aerosol caused an increase in temperature in the lower stratosphere of 2-3 K. Even though stratospheric winds climatological]y tend to hinder the air mixing between the two hemispheres, observations have shown that a large part of the SO2 emitted by Mt. Pinatubo have been transported from the Northern to the Southern Hemisphere. We simulate the eruption of Mt. Pinatubo with the Goddard Earth Observing System (GEOS) version 5 global climate model, coupled to the aerosol module GOCART and the stratospheric chemistry module StratChem, to investigate the influence of the eruption of Mt. Pinatubo on the stratospheric transport pattern. We perform two ensembles of simulations: the first ensemble consists of runs without coupling between aerosol and radiation. In these simulations the plume of aerosols is treated as a passive tracer and the atmosphere is unperturbed. In the second ensemble of simulations aerosols and radiation are coupled. We show that the set of runs with interactive aerosol produces a larger cross-equatorial transport of the Pinatubo cloud. In our simulations the local heating perturbation caused by the sudden injection of volcanic aerosol changes the pattern of the stratospheric winds causing more intrusion of air from the Northern into the Southern Hemisphere. Furthermore, we perform simulations changing the injection height of the cloud, and study the transport of the plume resulting from the different scenarios. Comparisons of model results with SAGE II and AVHRR satellite observations will be shown.

Aquila, Valentina↗

NASA NTRS2012

An OSSE on Mesoscale Model Assimilation of Simulated HIRAD-Observed Hurricane Surface Winds

The hazards of landfalling hurricanes are well known, but progress on improving the intensity forecasts of these deadly storms at landfall has been slow. Many cite a lack of high-resolution data sets taken inside the core of a hurricane, and the lack of reliable measurements in extreme conditions near the surface of hurricanes, as possible reasons why even the most state-of-the-art forecasting models cannot seem to forecast intensity changes better. The Hurricane Imaging Radiometer (HIRAD) is a new airborne microwave remote sensor for observing hurricanes, and is operated and researched by NASA Marshall Space Flight Center in partnership with the NOAA Atlantic Oceanographic and Meteorological Laboratory/Hurricane Research Division, the University of Central Florida, the University of Michigan, and the University of Alabama in Huntsville. This instrument?s purpose is to study the wind field of a hurricane, specifically observing surface wind speeds and rain rates, in what has traditionally been the most difficult areas for other instruments to study; the high wind and heavy rain regions. Dr. T. N. Krishnamurti has studied various data assimilation techniques for hurricane and monsoon rain rates, and this study builds off of results obtained from utilizing his style of physical initializations of rainfall observations, but obtaining reliable observations in heavy rain regions has always presented trouble to our research of high-resolution rainfall forecasting. Reliable data from these regions at such a high resolution and wide swath as HIRAD provides is potentially very valuable to mesoscale forecasting of hurricane intensity. This study shows how the data assimilation technique of Ensemble Kalman Filtering (EnKF) in the Weather Research and Forecasting (WRF) model can be used to incorporate wind, and later rain rate, data into a mesoscale model forecast of hurricane intensity. The study makes use of an Observing System Simulation Experiment (OSSE) with a simulated HIRAD dataset sampled during a hurricane and uses EnKF to forecast the track and intensity prediction of the hurricane. Comparisons to truth and error metrics are used to assess the model?s forecast performance.

Albers, Cerese↗

NASA NTRS2019

State Predictor of Classification Cognitive Engine Applied to Channel Fading

This study presents the application of machine learning (ML) to a space-to-ground communication link, showing how ML can be used to detect the presence of detrimental channel fading. Using this channel state information, the communication link can be used more efficiently by reducing the amount of lost data during fading. The motivation for this work is based on channel fading observed during on-orbit operations with NASA's Space Communication and Navigation (SCaN) testbed on the International Space Station (ISS). This paper presents the process to extract a target concept (fading and not-fading) from the raw data. The pre-processing and data exploration effort is explained in detail, with a list of assumptions made for parsing and labelling the dataset. The model selection process is explained, specifically emphasizing the benefits of using an ensemble of algorithms with majority voting for binary classification of the channel state. Experimental results are shown, highlighting how an end-to-end communication system can utilize knowledge of the channel fading status to identity fading and take appropriate action. With a laboratory testbed to emulate channel fading, the overall performance is compared to standard adaptive methods without fading knowledge, such as adaptive coding and modulation.

Fading↗

DOE OSTI2024

Scenario Storyline Discovery for Planning in Multi‐Actor Human‐Natural Systems Confronting Change

Scenarios have emerged as valuable tools in managing complex human-natural systems, but the traditional approach of limiting focus on a small number of predetermined scenarios can inadvertently miss consequential dynamics, extremes, and diverse stakeholder impacts. Exploratory modeling approaches have been developed to address these issues by exploring a wide range of possible futures and identifying those that yield consequential vulnerabilities. However, vulnerabilities are typically identified based on aggregate robustness measures that do not take full advantage of the richness of the underlying dynamics in the large ensembles of model simulations and can make it hard to identify key dynamics and/or storylines that can guide planning or further analyses. This study introduces the FRamework for Narrative Storylines and Impact Classification (FRNSIC; pronounced “forensic”): a scenario discovery framework that addresses these challenges by organizing and investigating consequential scenarios using hierarchical classification of diverse outcomes across actors, sectors, and scales, while also aiding in the selection of scenario storylines, based on system dynamics that drive consequential outcomes. We present an application of this framework to the Upper Colorado River Basin, focusing on decadal droughts and their water scarcity implications for the basin's diverse users and its obligations to downstream states through Lake Powell. We show how FRNSIC can explore alternative sets of impact metrics and drought dynamics and use them to identify drought scenario storylines, that can be used to inform future adaptation planning.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Influence of inhomogeneous stochasticity on the falsifiability of mean-field theories and examples from accretion disc modelling

ABSTRACT Despite spatial and temporal fluctuations in turbulent astrophysical systems, mean-field theories can be used to describe their secular evolution. However, observations taken over time scales much shorter than dynamical time scales capture a system in a single state of its turbulence ensemble. Comparing with mean-field theory can falsify the latter only if the theory is additionally supplied with a quantified precision. The central limit theorem provides appropriate estimates to the precision only when fluctuations contribute linearly to an observable and with constant coherent scales. Here, we introduce an error propagation formula that relaxes both limitations, allowing for non-linear functional forms of observables and inhomogeneous coherent scales and amplitudes of fluctuations. The method is exemplified in the context of accretion disc theories, where inhomogeneous fluctuations in the surface temperature are propagated to the disc emission spectrum – the latter being a non-linear and non-local function of the former. The derived precision depends non-monotonically on emission frequency. Using the same method, we investigate how binned spectral fluctuations in telescope data change with the spectral resolving power. We discuss the broader implications for falsifiability of a mean-field theory.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1997

Virtual Instrument Simulator for CERES

A benchtop virtual instrument simulator for CERES (Clouds and the Earth's Radiant Energy System) has been built at NASA, Langley Research Center in Hampton, VA. The CERES instruments will fly on several earth orbiting platforms notably NASDA's Tropical Rainfall Measurement Mission (TRMM) and NASA's Earth Observing System (EOS) satellites. CERES measures top of the atmosphere radiative fluxes using microprocessor controlled scanning radiometers. The CERES Virtual Instrument Simulator consists of electronic circuitry identical to the flight unit's twin microprocessors and telemetry interface to the supporting spacecraft electronics and two personal computers (PC) connected to the I/O ports that control azimuth and elevation gimbals. Software consists of the unmodified TRW developed Flight Code and Ground Support Software which serves as the instrument monitor and NASA/TRW developed engineering models of the scanners. The CERES Instrument Simulator will serve as a testbed for testing of custom instrument commands intended to solve in-flight anomalies of the instruments which could arise during the CERES mission. One of the supporting computers supports the telemetry display which monitors the simulator microprocessors during the development and testing of custom instrument commands. The CERES engineering development software models have been modified to provide a virtual instrument running on a second supporting computer linked in real time to the instrument flight microprocessor control ports. The CERES Instrument Simulator will be used to verify memory uploads by the CERES Flight Operations TEAM at NASA. Plots of the virtual scanner models match the actual instrument scan plots. A high speed logic analyzer has been used to track the performance of the flight microprocessor. The concept of using an identical but non-flight qualified microprocessor and electronics ensemble linked to a virtual instrument with identical system software affords a relatively inexpensive simulation system capable of high fidelity.

Chapman, John J.↗

DOE OSTI2020

The Community Earth System Model version 2 (CESM2)

An overview of the Community Earth System Model version 2 (CESM2) is provided, including a discussion of the challenges encountered during its development and how they were addressed. In addition, an evaluation of a pair of CESM2 long pre-industrial control and historical ensemble simulations is presented. These simulations were performed using the nominal 1° horizontal resolution configuration of the coupled model with both the “low-top” (40 km, with limited chemistry) and “high-top” (140 km, with comprehensive chemistry) versions of the atmospheric component. CESM2 contains many substantial science and infrastructure improvements and new capabilities since its previous major release, CESM1, resulting in improved historical simulations in comparison to CESM1 and available observations. These include major reductions in low latitude precipitation and short-wave cloud forcing biases; better representation of the Madden-Julian Oscillation; better El Niño – Southern Oscillation-related teleconnections; and a global land carbon accumulation trend that agrees well with observationally-based estimates. Most tropospheric and surface features of the low- and high-top simulations are very similar to each other, so these improvements are present in both configurations. CESM2 has an equilibrium climate sensitivity of 5.1-5.3°C, larger than in CESM1, primarily due to a combination of relatively small changes to cloud microphysics and boundary layer parameters. In contrast, CESM2’s transient climate response of 1.9-2.0°C is comparable to that of CESM1. The model outputs from these and many other simulations are available to the research community, and theyrepresent CESM2’s contributions to the Coupled Model Intercomparison Project phase 6 (CMIP6).

Danabasoglu, Gokhan↗

DOE OSTI2026

Electronic and Structural Properties of the Polymer-Electrolyte Interphase in Electrochemically Doped Polymers

The advance of soft, polymer-based (photo)electrochemical energy transformation and storage applications requires a framework for polymer and electrolyte design that includes a deep understanding of the polymer–electrolyte interphase. Here, we report on the investigations of two napthalenediimide (NDI)–bithiophene (T2)-based semiconducting copolymers using computational modeling and in situ, ex situ, and operando techniques to reveal how changes in electrolyte and polymer chemistry modulate the electronic and structural properties of polymer electrodes during electrochemical (de)doping. These systems are shown to host an ensemble of polarons, in contrast with the single polaron-like character often reported, whose properties vary with the nature of the local environment. Importantly, these polarons serve as reporters of the nanoscale environments in which they reside. We demonstrate that controlling the polymer and electrolyte chemistry regulates the nature of the charge carriers generated upon electrochemical doping and/or exciton dissociation in a photoelectrochemical solar cell: For instance, divalent counterions enable polaron and bipolaron formation at lower reducing potentials, while supporting more bipolaron formation than monovalent counterions. A novel application of NEXAFS reveals insights into charge (de)localization, providing a pathway for future investigation of electron transport mechanisms. Finally, simulations of polymer swelling of an amorphous interphase show that charge formation has a large impact on polymer swelling and ion penetration. These studies deliver insights to enable the control of charge-carrier and ion transport, the rates of electron transfer and catalytic efficiency, device stability, and overall device performance.

14 SOLAR ENERGY↗

NASA NTRS1999

Seasonal Predictions with the GEOS GCM

A number of ensembles of seasonal forecasts have recently been completed as part of NASA's Seasonal to Interannual Prediction Project (NSIPP). The focus is on the extratropical response of the atmosphere to observed Surface Sea Temperature (SST) anomalies during boreal winter. The prediction experiments consist of nine forecasts starting from slightly different initial conditions for each year of the 15 year period 1981-95, employing version 2 of the Goddard Earth Observing System (GEOS) atmospheric Global Circulation Models (GCM). The initial conditions are obtained from the NASA GEOS-1 reanalysis data. Comparisons with a companion set of six long-term simulations with observed SST (starting in 1978, so they have no memory of the initial conditions for the periods of interest) are used to assess the relative contributions of the initial conditions and SST anomalies to forecast skill ranging from daily to seasonal time scales. The ensembles are used to isolate the signal, and to assess the nature of the inherent variability (noise) of the forecasts.

Schubert, Siegfried↗

NASA NTRS2017

Aerosol EnKF at GMAO

In the GEOS near real-time system, as well as in MERRA-2 which is the latest reanalysis produced at NASAs Global Modeling and Assimilation Office(GMAO), the assimilation of aerosol observations is performed by means of a so-called analysis splitting method. In line with the transition of the GEOS meteorological data assimilation system to a hybrid Ensemble-Variational formulation, we are updating the aerosol component of our assimilation system to an ensemble square root filter(EnSRF; Whitaker and Hamill (2002)) type of scheme.We present a summary of our preliminary results of the assimilation of column integrated aerosol observations (Aerosol Optical Depth; AOD) using an Ensemble Square Root Filters (EnSRF) scheme and the ensemble members produced routinely by the meteorological assimilation.

MERRA-2 EnSRF↗

DOE OSTI2021

Predictive Data-driven Platform for Subsurface Energy Production

Subsurface energy activities such as unconventional resource recovery, enhanced geothermal energy systems, and geologic carbon storage require fast and reliable methods to account for complex, multiphysical processes in heterogeneous fractured and porous media. Although reservoir simulation is considered the industry standard for simulating these subsurface systems with injection and/or extraction operations, reservoir simulation requires spatio-temporal “Big Data” into the simulation model, which is typically a major challenge during model development and computational phase. In this work, we developed and applied various deep neural network-based approaches to (1) process multiscale image segmentation, (2) generate ensemble members of drainage networks, flow channels, and porous media using deep convolutional generative adversarial network, (3) construct multiple hybrid neural networks such as convolutional LSTM and convolutional neural network-LSTM to develop fast and accurate reduced order models for shale gas extraction, and (4) physics-informed neural network and deep Q-learning for flow and energy production. We hypothesized that physicsbased machine learning/deep learning can overcome the shortcomings of traditional machine learning methods where data-driven models have faltered beyond the data and physical conditions used for training and validation. We improved and developed novel approaches to demonstrate that physics-based ML can allow us to incorporate physical constraints (e.g., scientific domain knowledge) into ML framework. Outcomes of this project will be readily applicable for many energy and national security problems that are particularly defined by multiscale features and network systems.

58 GEOSCIENCES↗