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NASA NTRSDate not supplied

The NASA Ames Mars Global Climate Model: Benchmarking Publicly Released Source Code and Model Output

We have recently publicly released source code from the new NASA Ames Mars Global Climate Model (MGCM), which is based on NOAA/GFDL cubed-sphere finite volume (FV3-based) dynamical core (https://github.com/nasa/AmesGCM). We also we have a manuscript in preparation that aims to document the status of the new MGCM, and present selected simulations generated from it with interpretations and comparisons to both observations and the Ames Legacy MGCM. Output from our reference simulation will be made publicly available as well. One of our ongoing goals is to understand the underlying causes for differences between results produced with the new FV3-based dynamical core compared to the Legacy C-grid dynamical core. While the thermal and dynamical fields predicted with the new and Legacy GCMs are broadly similar for much of the year, there are key differences at low resolution when no external drag is applied to the new MGCM. This is particularly clear during a seasonal window of ~100 degrees of Ls surrounding southern summer solstice, when the predicted northern hemisphere polar warming is significantly over-predicted in the new MGCM. When we apply Rayleigh drag throughout much of the tropics and sub-tropics to the new MGCM, the simulated zonal mean structure of the atmosphere is much more consistent with both MCS observations and Legacy MGCM simulations. We note that the Kling et al. (2023; this meeting) study demonstrates that the behavior that we see with Rayleigh drag here can be recovered with high resolution simulations (in the horizontal and in the vertical) or with parameterized orographic and non-orographic gravity waves at lower resolution. While this work is still in progress, our preliminary conclusion is that the new dynamical core is less dissipative than the Legacy dynamical core. At low to moderate resolution, users of the new MGCM will need to be careful to use some sort of external drag, either in the form of gravity wave drag parameterizations or the simpler Rayleigh drag.

Melinda April Kahre↗

NASA NTRSDate not supplied

Regional Impacts of Ice Sheet Surface Representation Improvements in an Earth System Model

Ice sheet surface conditions and their subsequent impact on surface mass balance play an important role in ice sheet dynamics and ice sheet interaction with the overlying atmosphere and surrounding ocean. The NASA Global Modeling and Assimilation Office’s (GMAO) Goddard Earth Observing System (GEOS) ecosystem of models and reanalyses model ice sheet and glacier surface mass balance with a moderately complex snow and ice module, including prognostic surface albedo evolution, fractional snow cover, and snowpack hydrology and meltwater retention. With this configuration, Greenland near surface air temperatures and ice sheet melt are well represented in MERRA-2, GMAO’s current atmospheric reanalysis; however, the similarity to observations in some regions is due, in part, to compensating biases in surface energy budget. Recent improvements to GEOS’ cloud microphysics and longwave radiation parameterizations reduced biases in surface net longwave radiation and exacerbated surface net shortwave radiation biases, effectively increasing near surface temperatures and melting, particularly during the summer months. Here, we demonstrate the Earth system response to an improved representation of the ice sheet surface focused on minimizing the surface energy biases and increasing spatial and temporal representativeness. New changes to the surface albedo parameterization, including the introduction of a prognostic aerosol darkening scheme, help mitigate shortwave biases, while modifications to surface roughness characteristics improve near surface sensible heat fluxes. Focusing on the Arctic and Greenland, we examine the combined impact on these changes on regional weather conditions and ice sheet surface mass balance using a high resolution atmospheric only experiment, and we use a coupled model configuration to assess the impact on oceanic conditions and subseasonal-to-seasonal prediction. Overall, these improvements increase modeled ice sheet surface realism and provide a strong basis for more accurate ice sheet mass balance in GMAO’s future reanalyses and forecasting systems.

Lauren C. Andrews↗

NASA NTRSDate not supplied

Synergy of Satellite Radiation, Precipitation, and Other Meteorological Variable Observations for Global Mean Sea Surface Turbulent Heat Flux Estimation

Sea surface turbulent heat flux is one of the key components in global freshwater and energy balances and plays an important role in atmospheric dynamics, thermodynamics and general circulation. This turbulent heat flux is dominantly decided by sea surface latent heat release with some contribution from sensible heat exchange. The flux and its anomaly could significantly affect ocean heat storage and ocean circulation. They are part of and have great impacts on climate variability. Though the turbulent heat flux is extremely important for the climate and weather systems, only very limited ship and buoy observations of the flux are available over open oceans. There are no global, operational, direct measurements of this crucial meteorological variable. Global estimates are, basically, indirectly calculated from bulk turbulent flux parameterization with a combination of satellite column water vapor, sea surface water temperature, and wind speed observations. Critical parameters such as sea surface air temperature and humidity are estimated from empirical relations of theses variables with the water vapor and sea surface water temperature, respectively. Lacking accurate knowledge on surface air temperature and humidity, uncertainties in the parameterization and potential changes in the non-linear turbulent processes with long-term climate variations could cause large errors in estimated long-term turbulent fluxes from the indirect method as shown in current global sea surface turbulent flux datasets. This study uses synergized data of satellite global radiation, precipitation, and other meteorological variable observations to estimate sea surface turbulent heat fluxes. The radiation observations are made by the satellite Clouds and the Earth’s Radiant Energy System (CERES) sensors, while the global precipitation data is from NASA’s satellite Global Precipitation Climatology Project (GPCP). Other data includes satellite sea surface water temperature and wind speed observations. These datasets are obtained from a wide range of space sensors from passive to active instruments and from visible and near infrared to thermal infrared and microwave spectral sounders. One significant feature of these datasets is that they have multi-decades long climate records. Top-of-atmosphere (TOA) radiation and its anomaly represents the net heat energy input to the climate system, and the oceanic precipitation and ocean-land moisture transport can be used to quantify sea surface latent heat release. Based on the synergized datasets and the principle of global water and energy balances, global mean turbulent heat fluxes are estimated. The turbulent heat anomalies for the first two decades of the 21st century are, then, obtained mainly from global CERES radiation and GPCP precipitation anomalies, along with CERES derived ocean-land heat transports. Analysis indicates that the uncertainties in the estimated turbulent flux anomalies may be reduced considerably. The results suggest a strong needs in synchronized and synergized observations of atmospheric radiation, precipitation, and oceanic meteorological variables for long-term climate studies.

Bing Lin↗

NASA NTRS2024

Accurate Assessment of Land-Atmosphere Coupling in Climate Models Requires High Frequency Data Output

Land-atmosphere (L-A) interactions are important for understanding convective processes, climate feedbacks, the development and perpetuation of droughts, heatwaves, pluvials, and other land-centred climate anomalies. Local L-A coupling (LoCo) metrics capture relevant L-A processes, highlighting the impact of soil and vegetation states on surface flux partitioning, and the impact of surface fluxes on boundary layer (BL) growth, development, and entrainment of air above the BL. A primary goal of the Climate Process Team on Coupling Land and Atmospheric Subgrid Parameterizations (CLASP) is parameterizing and characterizing the impact of subgrid heterogeneity in global and regional earth system models (ESMs) to improve the connection between land and atmospheric states and processes. A critical step in achieving that aim is the incorporation of L-A metrics, especially LoCo metrics, into climate model diagnostic process streams. However, because land-atmosphere interactions span time scales of minutes (e.g., turbulent fluxes), hours (e.g., BL growth and decay), days (e.g., soil moisture memory), and seasons (e.g., variability of behavioural regimes between soil moisture and latent heat flux), with multiple processes of interest happening in different geographic regions at different times of year, there is not a single metric that captures all the modes, means, and methods of interaction between the land and the atmosphere. And while monthly means of most of the LoCo-relevant variables are routinely saved from ESM simulations, data storage constraints typically preclude routine archival of the hourly data that would enable the calculation of all LoCo metrics. Here we outline a reasonable data request that would allow for adequate characterization of sub-daily coupling processes between the land and the atmosphere, preserving enough sub-daily output to describe, analyse, and better understand L-A coupling in modern climate models. A secondary request involves embedding calculations within the models to determine mean properties in and above the BL to further improve characterization of model behaviour. Higher-frequency model output will (i) allow for more direct comparison with observational field campaigns on process-relevant time scales, (ii) enable demonstration of inter-model spread in L-A coupling processes, and (iii) aid in targeted identification of sources of deficiencies and opportunities for improvement of the models.

Kirsten L. Findell↗

NASA NTRSDate not supplied

GMAO OSSE Framework in Support of PBL Mission Science

The planetary boundary layer is the bottom layer of the troposphere where most of human activities take place. Atmospheric pollutants are capped by the temperature inversion layer in PBL. The thickness of PBL, ranging from tens of meter to several kilometer, affects pollutant dispersion and air quality. The thickness of PBL typically shows a strong diurnal cycle but it is difficult to model and predict its change because complicated dynamic and thermodynamic processes involved with air-surface exchange of temperature and moisture, convective mixing, surface friction, topography, advection and radiation heating and cooling influence the PBL height. Various parameterization schemes for PBL were developed but the underlying processes of PBL are neither clearly understood nor represented in NWP models and adding large uncertainty into weather and climate predictions. There are no systematic global observations to provide information on thermodynamic structure of PBL and efforts to explore new spaceborne instruments and measurement techniques are growing. This study aims to develop a PBL OSSE framework leveraging existing GMAO’s OSSE system that utilizes GEOS data assimilation and global forecast model (1) to evaluate existing and potential new observation types for the PBL structure analysis and prediction and (2) to test sensitivity of PBL parameterization schemes to PBL forecasts.

Min-Jeong Kim↗

NASA NTRSDate not supplied

Boundary-Layer Cloud Modeling Challenges on the North Slope of Alaska

The accurate modeling and prediction of cloud base heights is critical for energy balance calculations and aviation operations, alike. Low-level (i.e., boundary-layer) Arctic clouds can be difficult to model, making prediction of formation and dissipation challenging. Primarily mixed-phase, these clouds typically contain low quantities of supercooled liquid water and often slowly precipitate relatively small amounts of moderately and heavily rimed snow particles. While this appears to be the predominant cloudy state on the North Slope of Alaska (NSA), the delicate balance of microphysical, dynamical, radiative, surface coupling, and advective processes can rapidly shift to heavy snow (with various degrees of riming) or to a complete dissipation of the cloud layer without any precipitation, depending on the dominant processes. Here we strive to disentangle these various processes. First, we compare the predictive performances of four different numerical weather models in forecasting the presence and base-heights of low-level clouds: the High-Resolution Rapid Refresh - Alaska (HRRR-AK) model, the Polar Weather Research and Forecasting (Polar WRF) model, the Unified Model (UM), and the European Centre for Medium-range Weather Forecasting (ECMWF) model. Initial results comparing model output at two U.S. Department of Energy Atmospheric Radiation Measurement (AMT) NSA sites, during the fall season in 2019 and 2022, show that the UM slightly outperforms the HRRR-AK in terms of accurately forecasting the presence of a low-level cloud layer (89% of the time). All models have a significant bias of 300 to 800 meters in forecasting cloud base height (lower than is observed); however, the UM and ECMWF models have the lowest biases. Finally, a case study for a particularly challenging April 2017 thin-cloud event is presented, wherein we compare the performance of four different bulk microphysical parameterization schemes using a higher-resolution large eddy simulation (LES) model, the WRF-LES. Initial results show that the Thompson scheme was the only one able to reproduce and sustain a substantial supercooled liquid layer, but it was unable to reproduce the transition from a deep, liquid-rich cloud to a thin layer with moderately and heavily rimed precipitation. This is the first step in linking simulated LES-scale riming processes with those parameterized at a coarser mesoscale model scale. This has important implications for forecasting low-level clouds in an operational environment, given the efficiency of the riming process.

cloud base heights↗

NASA NTRS2024

A new spectrally-invariant approach to the remote sensing of inhomogeneous clouds

Current operational satellite retrievals of cloud optical and microphysical properties go back to the Nakajima-King technique developed at the end of the 1980s. This technique is based on library calculations for plane-parallel homogeneous clouds. It often works well for overcast skies but leads to substantial errors for inhomogeneous and broken cloud fields where the plane-parallel-geometry assumption is no longer valid. The basic concept of a new technique was first introduced in nuclear physics to quantify the critical conditions of reactors. Based on the eigenvalues of the radiative transfer equation, their approach provides a powerful means to parameterize the structure of 3D media. This parameterization was later successfully applied to relate surface reflectance spectra to 3D canopy structure and is known as the spectrally-invariant approximation. The proposed approach adapts this technique to the remote sensing of cloud properties such as droplet single scattering albedo and the average number of scatterings (which are the fundamental parameters in radiative transfer theory), with an emphasis on quantifying the associated errors and uncertainties. This retrieval is free from the plane-parallel homogeneous cloud assumption.

clouds↗

NASA NTRS2023

The Sensitivity of the Equatorial Pacific ODZ to Particulate Organic Matter Remineralization in A Climate Model Under Pre-Industrial Conditions

Marine oxygen plays a fundamental role in regulating the transfer of organic carbon and nutrients to their dissolved inorganic forms, serving as the terminal electron acceptor for heterotrophic respiration. Oxygen can become limiting to these processes in coastal and open-ocean oxygen deficient zones (ODZs). The maintenance of ODZs depends on the balance between physical processes such as ventilation and biogeochemical processes such as remineralization. These two processes act in opposing directions on ODZs, with ventilation responsible for transporting oxygen from the surface, where it is near saturation with the partial pressure of O2 in the atmosphere, to deeper oxygen-depleted layers, and remineralization acting to consume oxygen through biogeochemical processes such as microbial degradation throughout the water column. Remineralization is represented in all CMIP6 models, but the actual parameterizations, as well as their magnitude, are widely varying. In this study, we examine the sensitivity to remineralization of the equatorial Pacific ODZ O2 ol/kg) in a model; the NASA GISS Ocean Biogeochemical Model (NOBM-G) embedded in the NASA-GISS coupled atmosphere-ocean model. We find that increasing the remineralization rate shoals the ODZ onset depth (i.e. the regionally averaged upper bound of the ODZ), and decreases ODZ volume and regional-averaged thickness. Changes in biological consumption and vertical convergence of oxygen are identified as the primary contributors to changes in ODZ onset depth. ODZ thickness is mainly influenced by the shoaling of the bottom boundary of the ODZ, which decreases with maximum remineralization rate due to decreasing oxygen consumption and increasing horizontal oxygen convergence in deep waters. On the other hand, vertically-averaged ODZ area has a more complex, non-monotonic relationship with maximum remineralization rate. While these findings suggest an important role for remineralization in determining the shape of the ODZ in our model, the relative importance of remineralization vs. other physical parameterizations remains to be established. While our results reflect the structure of our ocean biogeochemical model, the relationship of remineralization to ODZ characteristics in other models should be examined to better inform model inter-comparisons.

Oxygen-deficient zone↗

NASA NTRSDate not supplied

Version 8 of the SMAP Level-4 Soil Moisture Data Assimilation Product

The NASA Soil Moisture Active Passive (SMAP) mission Level-4 Soil Moisture (L4_SM) product provides global, 9-km resolution, 3-hourly surface (0-5 cm) and root-zone (0-100 cm) soil moisture from April 2015 to present with a mean latency of 2.5 days from the time of observation. The product is based on the assimilation of SMAP L-band (1.4 GHz) brightness temperature (Tb) observations into the NASA Catchment land surface model as the model is driven with observations-based precipitation forcing. This presentation discusses the improvements in the forthcoming Version 8 of L4_SM, including updates in the precipitation forcing, the Catchment model parameters, and the L-band microwave radiative transfer model (mwRTM). The precipitation observations used in L4_SM Version 8 outside of North America and the high latitudes are from the latest (Version 7) NASA Integrated Multi-satellitE Retrievals for the Global Precipitation Measurement mission (IMERG) products. Moreover, occasionally excessive precipitation rates in earlier versions of L4_SM along certain longitudes in North America were eliminated by a bug fix in the precipitation corrections algorithm. The Catchment model in L4_SM Version 8 uses climatological snow albedo values based on observations from the Moderate Resolution Imaging Spectroradiometer, replacing the look-up table parameterization of earlier versions. Additionally, corrected soil parameters were implemented for a small region in Argentina that had erroneously been classified as peat because of an error in the ancillary soil data. Finally, the mwRTM in L4_SM Version 8 uses the Mironov soil mixing approach and updated values of the L-band scattering albedo, soil roughness, and vegetation opacity climatology obtained from the latest (Release 19) SMAP Level-2 dual-channel soil moisture retrieval product. During the development of L4_SM Version 8, the change in the mwRTM parameterization resulted in a reduced unbiased RMSE of surface soil moisture when verified against in situ measurements. It also reduced the standard deviation of the Tb observation-minus-forecast residuals by ~0.15 K, highlighting the importance of the mwRTM for successful data assimilation. The bug fixes in the precipitation corrections algorithm and the Catchment model soil parameters in the Argentina region result in locally large improvements of the simulated land surface states. In summary, the ongoing refinements of the L4_SM product continue to improve its science quality and performance for global soil moisture monitoring

Rolf Reichle↗

NASA NTRSDate not supplied

A Neural Network Parametrization of Volumetric Cloud Fraction Profiles Using Satellite Observations and MERRA-2 Reanalysis Meteorological Data

Clouds play a crucial role in regulating the hydrologic cycle and Earth's radiative energy budget, yet they are often poorly represented in global climate models (GCMs). This study applies deep machine learning techniques to develop a physical parameterization of volumetric cloud fraction (VCF), the fraction of a 3-D grid volume occupied by clouds using satellite lidar-radar measurements. The neural network (NN) captures the complicated relationships between observed VCF profiles and collocated meteorological variables from MERRA-2 reanalysis data. Our results show that the NN model, particularly a sequence-to-sequence long short-term memory (LSTM) network with a sixfactor loss function, effectively learns the underlying cloud physical processes. The NN model outperforms MERRA-2 reanalysis in representing low-level clouds in tropical and subtropical regions and low- and middle-level clouds over midlatitude storm-track regions, and also improves VCF histograms. These improvements are reflected in the vertical distributions of zonally, meridionally, and globally averaged VCFs, geographic distributions of low-, middle-, and high-level clouds, and seasonal variations in monthly-mean VCF. Furthermore, the NN predictions effectively capture the El Niño-Southern Oscillation (ENSO) effects and other interannual variations. The NN parameterization is further evaluated through a sensitivity analysis, in which a single predictor is perturbed at a time. This reveals that relative humidity (RH) is the dominant factor influencing variations in globally averaged VCF at low and middle altitudes, followed by temperature. At higher altitudes, temperature becomes the primary driver of VCF through its effect on RH. Changes in wind components had minimal impact on globally averaged VCF.

Shan Zeng↗

DOE OSTI2020

Sensitivity Study for Forecasting Variables of WRF-Solar Using a Tangent Linear Approach

Integrating solar generation in recent years has highlighted the need for improved accuracy in predicting solar power. Confidence in solar power forecasting can be achieved by designing an ensemble that provides reliable probabilistic information for solar radiation with reduced uncertainty and error. Ideally, ensemble members are created through the optimized perturbation of the initial conditions in numerical weather prediction (NWP) models. Tangent linear models are capable of efficiently investigating the sensitivity of solar radiation to model input parameters because they do not require individual perturbation of each variable. This sensitivity study using tangent linear models provide us the capability to identify the right variables to perturb in an ensemble prediction system. In this study, we developed tangent linear models for WRF-Solar modules that directly impact the computation of solar radiation and the simulation of cloud formation and dissipation including the Fast All-sky Model for Solar Applications (FARMS), the Noah land surface model (LSM), the Thompson microphysics, the Mello-Yamada-Nakanishi-Niino (MYNN) boundary layer parameterization, and the Deng scheme for a shallow-convection parameterization. A sensitivity analysis was conducted under various scenarios based on satellite observations and model simulations from the National Solar Radiation Data Base (NSRDB) and WRF-Solar, respectively. Critical forecasting variables that are highly sensitive to the forecasting of global horizontal irradiance (GHI), direct normal irradiance (DNI), cloud mixing ratio, cloud tendency, cloud fraction, and sensible and latent heat fluxes were determined using the relevant WRF-Solar module. This study will be used as a guidance on future research leading to high-quality probabilistic solar forecasting. In this presentation, we discuss the validation of tangent linear approach for WRF-Solar modules and illustrate how the sensitivity results are valuable in the improvement of probabilistic solar prediction.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn?

Classical force fields are essential for computer simulations of proteins and are typically parameterized to reproduce secondary and tertiary structure of isolated proteins. However, while protein-protein interactions are ubiquitous in nature, they are not considered in parameterization efforts and are far less understood than isolated proteins. A better characterization of intermolecular interactions is widely recognized as a key to revolutionizing drug and therapeutic developments with high-throughput computational screening. Urgently needed is a critical assessment of the performance of modern protein force fields against first-principles electronic structure methods and experiments. In a daring step toward this goal, we here describe a comparison of peptide folding dynamics as predicted by a molecular mechanics force field on the one hand and by an approximate electronic structure quantum mechanical (QM) method based on density-functional tight-binding (DFTB) on the other. We further compare the dynamics from straightforward DFTB simulations with a near-linear scaling version of DFTB for massively parallel computation based on the fragment molecular orbital (FMO-DFTB) method. We illustrate differences between the phenomenology of the folding dynamics from these three methods for a small model peptide, as well as charge polarization and dynamic fluctuations, point out possible correlations and implications for force field developers, and discuss the lessons learned that might become applicable to future predictive high-throughput computer screening for personalized neoantigen cancer therapy.

Irle, Stephan↗

DOE OSTI2020

Measurement of the Ratio of the Neutron to Proton Structure Functions, and the Three-Nucleon EMC Effect in Deep Inelastic Electron Scattering Off Tritium and Helium-3 Mirror Nuclei

The proton and neutron structure functions Fp 2 and Fn 2, respectively are fundamental to understanding many studies in nuclear physics. They provide important information about quark distributions. For example, the ratio Fn 2/Fp 2 is one of the best measurements to find the ratio of d quark over u quark distribution inside the proton. While the calculations of structure functions and quark distributions are non-perturbative, they can be determined by the parameterization of experimental data. The understanding of Fn 2/Fp 2 and d/u as x -> 1 has a large influence on global fits and parameterization, and can be used to distinguish the non-perturbative models which give different predictions. However, Fn 2/Fp 2 measured using deuteron and hydrogen targets has large nuclear uncertainties at large x, because the nuclear effects in the deuteron become significant at large x. The MARATHON experiment, which ran in spring 2018 using the upgraded 11 GeV Jefferson Lab electron beam, employs a novel method. It performed deep inelastic scattering off tritium and helium-3 mirror nuclei to measure Fn 2/Fp 2 over the range x = 0.17 to x = 0.82. Since tritium and helium-3 are mirror nuclei, theoretical uncertainties largely cancel out in the ratio. The extracted Fn 2/Fp 2 has much smaller uncertainties compared with previous experiments at large x. The MARATHON experiment also provided results on the EMC effect for tritium and helium-3 nuclei. The results are considered essential for understanding the EMC effect. This thesis describes the MARATHON experiment, and presents results for Fn 2/Fp 2, and the EMC effect for tritium and helium-3.

Liu, Hanjie↗

DOE OSTI2021

Machine-Learned Manifold-Based Models for Large Eddy Simulation of Turbulent Combustion

Reduced-order manifold combustion models are commonly used to lower the cost of reacting Large Eddy Simulations (LES) and may be derived either from physical principles as in flamelet models or from data-driven methods like Principal Component Analysis (PCA). In either case, neural networks are increasingly used as part of these models to provide a nonlinear mapping between a small set of pre-defined variables that parameterize the manifold and outputs of interest, such as reaction rates. In this work, we propose a new manifold-based modeling approach that combines the definition of the manifold-parameterizing variables (linear combinations of species), the nonlinear mapping to the outputs, and closure of filtered quantities for LES into the structure of a single neural network. This allows the process used to train the neural network to simultaneously optimize both the functional form of the model and the identities of the inputs to the model. The new approach can flexibly incorporate thermochemical data from any combustion system; if trained on data from 1D flames it can be interpreted as an optimized flamelet model, but it can also be used to learn models from data from more complex configurations. This work presents a priori evaluations of the new approach in both contexts. Evaluation using data from 1D premixed flames demonstrates the physical interpretability of the manifold variables generated by the new approach. Evaluation using data from direct numerical simulations of turbulent flames shows improved predictions relative to either flamelet or PCA-based models in a more complex configuration.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Development, Characterization, and Testing of Solid-State Electrolytes for Batteries

Traditional liquid electrolytes used in lithium (Li) metal batteries (LMBs) have severe safety issues, poor power density, as well as thermal and electrochemical instability that prevents their scaling to newer applications, such as electric vehicles. Using sulfide-based solid-state electrolytes (SSEs) is a viable method to address many of the issues that plague LMBs. However, the key issue preventing the expansion of sulfide-based SSEs is an interplay between poor interfacial stability with the electrodes and massive external stack pressure required to maintain electrode-electrolyte contact. The need for extensive pressure requires large system-level (i.e., battery pack used in an electric vehicle) housing that causes a disconnect between performance at a smaller scale and actual application. Secondary prevention to sulfide-based SSE adoption are difficulties in manufacturing, as toxic deterioration occurs when these materials are exposed to humidity, as well as drastic reduction in SSE performance at low temperature. This work hypothesizes that unique interfacial designs of electrodes and the modification of the sulfide-based SSE will enable reduction of necessary external cell pressure, and therefore support the design of practical LMBs. This will be done through collaboration within Idaho National Laboratory (INL), where manufacturing practices will be parameterized to produce low defect, low porosity SSEs with slight modifications. Next, artificial interfaces will be produced on electrodes to observe the conformality and mass transport properties between the modified SSE and pre-treated anode. External pressure on Li-metal cells will also be parameterized to reduce interfacial impedance while a reduction in the pressure will allot reasonable housing design for larger scale applications. Focus on novelty in this work occurs by modifications to the solid-solid interfaces between electrolyte and electrode, done through doping of the electrolyte and production of artificial interfaces on the Li-metal anode. The modifications at these interfaces, in addition to modified external pressure could identify and address the poor interfacial impedance that hinders high performance SSEs. Fundamental understanding on how to reduce the key hindrances of all-solid-state batteries (ASSBs) will support the advancement for larger scale production and performance, of which will be held in perspective for future works. Beyond battery development, the knowledge gained from process control and defect analysis is applicable to other ceramic systems, such as nuclear fuel coatings and high temperature electrolyzers.

25 ENERGY STORAGE↗

DOE OSTI2023

Development, Characterization, and Testing of Solid-State Electrolytes for Batteries

25 ENERGY STORAGE↗

DOE OSTI2024

Exploring gauge-fixing conditions with gradient-based optimization

Lattice gauge fixing is required to compute gauge-variant quantities, for example those used in RI-MOM renormalization schemes or as objects of comparison for model calculations. Recently, gauge-variant quantities have also been found to be more amenable to signal-to-noise optimization using contour deformations. These applications motivate systematic parameterization and exploration of gauge-fixing schemes. This work introduces a differentiable parameterization of gauge fixing which is broad enough to cover Landau gauge, Coulomb gauge, and maximal tree gauges. The adjoint state method allows gradient-based optimization to select gauge-fixing schemes that minimize an arbitrary target loss function.

Detmold, William↗

DOE OSTI2025

A geometric framework for momentum-based optimizers for low-rank training

Low-rank pre-training and fine-tuning have recently emerged as promising techniques for reducing the computational and storage costs of large neural networks. Training low-rank parameterizations typically relies on conventional optimizers such as heavy ball momentum methods or Adam. In this work, we identify and analyze potential difficulties that these training methods encounter when used to train low-rank parameterizations of weights. In particular, we show that classical momentum methods can struggle to converge to a local optimum due to the geometry of the underlying optimization landscape. To address this, we introduce novel training strategies derived from dynamical low-rank approximation, which explicitly account for the underlying geometric structure. Our approach leverages and combines tools from dynamical low-rank approximation and momentum-based optimization to design optimizers that respect the intrinsic geometry of the parameter space. We validate our methods through numerical experiments, demonstrating faster convergence, and stronger validation metrics at given parameter budgets.

Schotthoefer, Steffen [ORNL] (ORCID:00000002156965↗