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DOE OSTI2025

Attention-based functional-group coarse-graining: a deep learning framework for molecular prediction and design

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML training. In this study, we report a data-efficient, deep-learning framework for molecular discovery that integrates a coarse-grained functional-group representation with a self-attention mechanism to capture intricate chemical interactions. Our approach exploits group-contribution concepts to create a graph-based intermediate representation of molecules, serving as a low-dimensional embedding that substantially reduces the data demands typically required for training. Using a self-attention mechanism to learn the subtle but highly relevant chemical context of functional groups, the method proposed here consistently outperforms existing approaches for predictions of multiple thermophysical properties. In a case study focused on adhesive polymer monomers, we train on a limited dataset comprising only 6,000 unlabeled and 600 labeled monomers. The resulting chemistry prediction model achieves over 92% accuracy in forecasting properties directly from SMILES strings, exceeding the performance of current state-of-the-art techniques. Furthermore, the latent molecular embedding is invertible, enabling the design pipeline to automatically generate new monomers from the learned chemical subspace. We illustrate this functionality by targeting several properties, including high and low glass transition temperatures (Tg), and demonstrate that our model can identify new candidates with values that surpass those in the training set. The ease with which the proposed framework navigates both chemical diversity and data scarcity offers a promising route to accelerate and broaden the search for functional materials.

Han, Ming [Univ. of Chicago, IL (United States)]↗

NASA NTRSDate not supplied

Image-to-Image Wildfire Detection via Quantum-Compatible Variational Segmentation from Remotely-sensed Data

Over the last decade, the incidence of wildfires has surged, causing widespread destruction globally. To better comprehend and manage these incidents, remote sensing and aerial missions have been implemented in recent efforts. However, this has resulted in an exponential rise in the amount of remote sensing data utilization, leading to a need for intelligent automation of data extraction in wildfire studies. Machine learning provides an accurate automated approach for detecting these natural anomalies and facilitates decision-makers to take prompt actions. To make insightful decisions in wildfire management, it is imperative to move beyond simple detection and explore the potential of probabilistic generative machine learning for creating "what-if" scenarios for various wildfire conditions. Such models offer improved representation of the stochastic nature of wildfire events. However, the optimization of these models can be computationally expensive, especially when using classical computers. Quantum computers have recently emerged as a promising solution to reduce the computational cost of training such models and improve their performance. In this study, we aim to utilize quantum-compatible machine learning techniques to implement our probabilistic generative approach. To that end, we propose a supervised probabilistic variational model consisting of a U-NET-based image-to-image component along with encoder and decoder networks which work as a variational autoencoder (VAE) component. Additionally, we explore the type of latent distribution type in the VAE component and implement different means for modeling the prior distribution. We further investigate the quantum-compatible versions of the model compared to the classical counterpart and benchmark potential benefits of quantum compatibility over the classical model.

quantum machine learning↗

NASA NTRS2013

Influence of Leaf Area Index Prescriptions on Simulations of Heat, Moisture, and Carbon Fluxes

Leaf-area index (LAI), the total one-sided surface area of leaf per ground surface area, is a key component of land surface models. We investigate the influence of differing, plausible LAI prescriptions on heat, moisture, and carbon fluxes simulated by the Community Atmosphere Biosphere Land Exchange (CABLEv1.4b) model over the Australian continent. A 15-member ensemble monthly LAI data-set is generated using the MODIS LAI product and gridded observations of temperature and precipitation. Offline simulations lasting 29 years (1980-2008) are carried out at 25 km resolution with the composite monthly means from the MODIS LAI product (control simulation) and compared with simulations using each of the 15-member ensemble monthly-varying LAI data-sets generated. The imposed changes in LAI did not strongly influence the sensible and latent fluxes but the carbon fluxes were more strongly affected. Croplands showed the largest sensitivity in gross primary production with differences ranging from -90 to 60 %. PFTs with high absolute LAI and low inter-annual variability, such as evergreen broadleaf trees, showed the least response to the different LAI prescriptions, whilst those with lower absolute LAI and higher inter-annual variability, such as croplands, were more sensitive. We show that reliance on a single LAI prescription may not accurately reflect the uncertainty in the simulation of the terrestrial carbon fluxes, especially for PFTs with high inter-annual variability. Our study highlights that the accurate representation of LAI in land surface models is key to the simulation of the terrestrial carbon cycle. Hence this will become critical in quantifying the uncertainty in future changes in primary production.

land-surface modeling↗

NASA NTRS2000

Comments on "The Sensitivity Study of Radiative-Convective Equilibrium in the Tropics with a Convective Resolving Model"

In general, there are two broad scientific objectives when using cloud resolving models (CRMs or cloud ensemble models-CEMs) to study tropical convection. The first one is to use them as a physics resolving models to understand the dynamic and microphysical processes associated with the tropical water and energy cycles and their role in the climate system. The second approach is to use the CRMs to improve the representation of moist processes and their interaction with radiation in large-scale models. In order to improve the credibility of the CRMs and achieve the above goals, CRMs using identical initial conditions and large-scale influences need to produce very similar results. Two CRMs produced different statistical equilibrium (SE) states even though both used the same initial thermodynamic and wind conditions. Sensitivity tests to identify the major physical processes that determine the SE states for the different CRM simulations were performed. Their results indicated that atmospheric horizontal wind is treated quite differently in these two CRMs. The model that had stronger surface winds and consequently larger latent and sensible heat fluxes from the ocean produced a warmer and more humid modeled thermodynamic SE state. In addition, the domain mean thermodynamic state is more unstable for those experiments that produced a warmer and more humid SE state. Their simulated wet (warm and humid) SE states are thermally more stable in the lower troposphere (from the surface to 4-5 km in altitude). The large-scale horizontal advective effects on temperature and water vapor mixing ratio are needed when using CRMs to perform long-term integrations to study convective feedback under specified large-scale environments. In addition, it is suggested that the dry and cold SE state simulated was caused by enhanced precipitation but not enough surface evaporation. We find some problems with the interpretation of these three phenomena.

Tao, W.-K.↗

NASA NTRS2005

Anticipated Improvements to Net Surface Freshwater Fluxes from GPM

Evaporation and precipitation over the oceans play very important roles in the global water cycle, upper-ocean heat budget, ocean dynamics, and coupled ocean-atmosphere dynamics. In the conventional representation of the terrestrial water cycle, the assumed role of the oceans is to act as near-infinite reservoirs of water with the main drivers of the water cycle being land- atmosphere interactions in which excess precipitation (P) over evaporation (E) is returned to the oceans as surface runoff and baseflow. Whereas this perspective is valid for short space and time scales -- fundamental principles, available observed estimates, and results from models indicate that the oceans play a far more important role in the large-scale water cycle at seasonal and longer timescales. Approximately 70-80% of the total global evaporation and precipitation occurs over oceans. Moreover, latent heat release into the atmosphere over the oceans is the major heat source driving global atmospheric circulations, with the moisture transported by circulations from oceans to continents being the major source of water precipitating over land. Notably, the major impediment in understanding and modeling the oceans role in the global water cycle is the lack of reliable net surface freshwater flux estimates (E - P fluxes) at the salient spatial and temporal resolutions, i.e., consistent coupled weekly to monthly E - P gridded datasets.

Smith, Eric A.↗

DOE OSTI2022

Strong Correspondence in Evapotranspiration and Carbon Dioxide Fluxes Between Different Eddy Covariance Systems Enables Quantification of Landscape Heterogeneity in Dryland Fluxes

Abstract The eddy covariance method is widely used to investigate fluxes of energy, water, and carbon dioxide at landscape scales, providing important information on how ecological systems function. Flux measurements quantify ecosystem responses to environmental perturbations and management strategies, including nature‐based climate‐change mitigation measures. However, due to the high cost of conventional instrumentation, most eddy covariance studies employ a single system, limiting spatial representation to the flux footprint. Insufficient replication may be limiting our understanding of ecosystem behavior. To address this limitation, we deployed eight lower‐cost eddy covariance systems in two clusters around two conventional eddy covariance systems in the Chihuahuan Desert of North America for a period of 2 years. These dryland settings characterized by large temperature variations and relatively low carbon dioxide fluxes represented a challenging setting for eddy covariance. We found very good closure of energy and water balance across all systems (within ±9% of unity). We found very good correspondence between the lower‐cost and conventional systems' fluxes of sensible heat (with concordance correlation coefficient (CCC) of ≥0.87), latent energy (evapotranspiration; CCC ≥ 0.89), and useful correspondence in the net ecosystem exchange ((NEE); with CCC ≥ 0.4) at the daily temporal resolution. Relative to the conventional systems, the low‐frequency systems were characterized by a higher level of random error, particularly in the NEE fluxes. Lower‐cost systems can enable wider deployment affording better replication and sampling of spatiotemporal variability at the expense of greater measurement noise that might be limiting for certain applications. Replicated eddy covariance observations may be useful when addressing gaps in the existing monitoring of critical and underrepresented ecosystems and for measuring areas larger than a single flux footprint.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

Summer Monsoons in the UTLS as Observed By Recent NASA Airborne Campaigns.

During boreal summer, the circulation of the northern hemisphere upper troposphere and lower stratosphere (UTLS) is dominated by two quasi-stationary anticyclonic eddies driven by latent heat released in the troposphere: the Asian Monsoon Anticyclone (AMA) and the North American Monsoon Anticyclone (NAMA). Deep convection rapidly transports boundary layer air to the UTLS, and the monsoon anticyclones act to partially confine and isolate air from the surrounding atmosphere. The interactions between chemistry and circulation within these systems are crucial for understanding the sensitivity of these regions to changes in climate and air quality. Satellite observations show that within the summer monsoon anticyclones is a region of enhanced water vapor, aerosol, and trace gases of boundary layer origin near the tropopause level. However, satellite data do not provide necessary details for process studies and for diagnosing their representations in models. In response to this need, NASA conducted two airborne missions to investigate these summer monsoon systems and their roles in climate. NASA Earth Venture Suborbital 3 (EVS-3) mission called Dynamics and Chemistry of the Summer Stratosphere (DCOTSS) completed two deployments in Salina, Kansas during summers 2021 and 2022 to study the NAMA. The Asian Summer Monsoon Chemical and Climate Impact Project (ACCLIP) was a multi-agency effort to investigate the AMA from Osan, South Korea in summer 2022.

Summer↗

NASA NTRS1996

The 29 July 1994 Merritt Island, Fl Microburst: A Case Study Intercomparing Kennedy Space Center Three-Dimensional Lightning Data (LDAR) and WSR-88D Radar Data

Many researchers have shown that the development and evolution of electrical discharges within convective clouds is fundamentally related to the growth and dynamics of precipitation particles aloft. In the presence of strong updrafts above the freezing level collisions among mixed-phase particles (i.e., hail. ice, supercooled water) promote the necessary charge separation needed to initiate intra-cloud lightning. A precipitation core that descends below the freezing level is often accompanied by a change in the electrical structure of the cloud. Consequently, more Cloud-to-Ground (CG) than Intra-Cloud (IC) lightning flashes appear. Descending precipitation cores can also play a significant role in the evolution of mesoscale features at the surface (e.g., microbursts, downbursts) because of latent heat and mass loading effects of water and ice. For this reason, some believe that lightning and microbursts are fundamentally linked by the presence of ice particles in thunderstorms. Several radar and lightning studies of microburst thunderstorms from COHMEX in 1986 showed that the peak IC lightning systematically occurred ten minutes before the onset of a microburst. In contrast, most CG lightning occurred at the time of the microburst. Many of the preceding studies have been done using high-resolution research radars and experimental lightning detection systems in focused field projects. In addition, these studies could only determine the vertical origin or occurrence of IC lightning, and not a true three-dimensional representation. Currently, the WSR-88D radar system and a real-time, state-of-the-art lightning system (LDAR) at the Kennedy Space Center (KSC) in Florida provide an opportunity to extend these kinds of studies in a more meaningful operational setting.

Hoffert, Steven G.↗

NASA NTRS1995

Diabatic forcing and intialization with assimilation of cloud water and rainwater in a forecast model

In this study, diabatic forcing, and liquid water assimilation techniques are tested in a semi-implicit hydrostatic regional forecast model containing explicit representations of grid-scale cloud water and rainwater. Diabatic forcing, in conjunction with diabatic contributions in the initialization, is found to help the forecast retain the diabatic signal found in the liquid water or heating rate data, consequently reducing the spinup time associated with grid-scale precipitation processes. Both observational Special Sensor Microwave/Imager (SSM/I) and model-generated data are used. A physical retrieval method incorporating SSM/I radiance data is utilized to estimate the 3D distribution of precipitating storms. In the retrieval method the relationship between precipitation distributions and upwelling microwave radiances is parameterized, based upon cloud ensemble-radiative model simulations. Regression formulae relating vertically integrated liquid and ice-phase precipitation amounts to latent heating rates are also derived from the cloud ensemble simulations. Thus, retrieved SSM/I precipitation structures can be used in conjunction with the regression-formulas to infer the 3D distribution of latent heating rates. These heating rates are used directly in the forecast model to help initiate Tropical Storm Emily (21 September 1987). The 14-h forecast of Emily's development yields atmospheric precipitation water contents that compare favorably with coincident SSM/I estimates.

Raymond, William H.↗

NASA NTRS2016

Convection in Condensible-Rich Atmospheres

Condensible substances are nearly ubiquitous in planetary atmospheres. For the most familiar case—water vapor in Earth’s present climate—the condensible gas is dilute, in the sense that its concentration is everywhere small relative to the noncondensible background gases. A wide variety of important planetary climate problems involve nondilute condensible substances. These include planets near or undergoing a water vapor runaway and planets near the outer edge of the conventional habitable zone, for which CO2 is the condensible. Standard representations of convection in climate models rely on several approximations appropriate only to the dilute limit, while nondilute convection differs in fundamental ways from dilute convection. In this paper, a simple parameterization of convection valid in the nondilute as well as dilute limits is derived and used to discuss the basic character of nondilute convection. The energy conservation properties of the scheme are discussed in detail and are verified in radiative-convective simulations. As a further illustration of the behavior of the scheme, results for a runaway greenhouse atmosphere for both steady instellation and seasonally varying instellation corresponding to a highly eccentric orbit are presented. The latter case illustrates that the high thermal inertia associated with latent heat in nondilute atmospheres can damp out the effects of even extreme seasonal forcing.

Convection↗

DOE OSTI2025

Influence of Lake Ice Biases in Reanalysis Data on Downscaled Climate Simulations over the Great Lakes Region

This data package contains observation-based and model-simulated datasets (all provided in NetCDF format) for evaluating how wintertime lake-ice representation affects regional weather and climate over the Laurentian Great Lakes (freshwater lake ecosystem) during the high–ice-cover winter of 2009. The observational component includes: (1) Stage IV gridded precipitation at 4 km, hourly resolution for January–February 2009 over the Great Lakes region (radar–gauge multisensor precipitation analyses); (2) Great Lakes Surface Environmental Analysis (GLSEA) satellite-derived lake-ice coverage at 1.3 km, daily resolution for the 2009 winter months, providing ice coverage over Lakes Superior, Michigan, Huron, Erie, and Ontario; and (3) in situ measurements at the Standard Rock site on Lake Superior from the Great Lakes Evaporation Network (GLEN) at hourly resolution, including near-surface atmospheric variables and sensible and latent heat fluxes (air–lake exchange) at a fixed point location. The modeling component provides corresponding fields from two simulations, both archived at 4 km, hourly resolution: a standalone Weather Research Forecasting model (WRF) run driven by the European Centre for Medium-Range Weather Forecasts (ECMWF) Reanalysis 5 (ERA5), and a two-way coupled model using WRF and the Finite Volume Community Ocean Model (WRF-FVCOM, a 3-D hydrodynamic lake model). These outputs include variables relevant to air–lake interaction and lake-effect processes (e.g., near-surface temperature, humidity, wind, precipitation, and surface turbulent fluxes), enabling direct comparison with the observational datasets. Users can analyze and visualize these NetCDF files with common tools such as Python (e.g., xarray, netCDF4, numpy, pandas), NCO/CDO, Panoply, or ncview; NetCDF variables can also be converted to other formats (e.g., CSV, GeoTIFF) using these utilities.

EARTH SCIENCE > ATMOSPHERE > ATMOSPHERIC TEMPERATU↗

DOE OSTI2023

Tracking Aerosol Convection Interactions Experiment (TRACER) Field Campaign Report

Convective clouds serve a critical role in the Earth’s energy and water cycles through their transport of heat, moisture, momentum, and chemical species through the troposphere driving the global circulation (e.g., Hartmann et al. 1984, Del Genio et al. 2012, Su et al. 2014). On more local scales, convective clouds impact the atmospheric heating profile through diabatic heating effects, removal of water from the atmospheric column through precipitation, and conditioning of the local environment impacting further development of clouds (e.g., Sullivan and Voigt 2021). These critical roles underscore the importance of realistic representation of convective processes across scales of models from large-eddy simulation (LES), to convection-permitting models (CPM; e.g., Kendon et al. 2020, Marinescu et al. 2021), to numerical weather prediction (NWP) models used for operational weather forecasting, to Earth system models used to predict climate sensitivity (Sanderson et al. 2011, Sherwood et al. 2014, Tomassini et al. 2014, Zhao et al. 2016, Cronin et al. 2017). A key component of improving model representation of convective clouds is better quantification and parameterization of updraft microphysics and dynamics, including their interactions with the surrounding environment and storm organization (Bony et al. 2015, Hagos and Houze 2016, Donner et al. 2016, Morrison et al. 2020). Aerosol is an important environmental factor that could affect convective clouds and precipitation since cloud droplet and ice formation processes are initiated by it. Andrae et al. (2004) hypothesized that aerosols associated with increased biomass burning particles acting as cloud condensation nuclei (CCN) result in smaller and more monodisperse cloud droplets leading to suppression of warm rain formation, ultimately leading to more cloud water being lofted above the freezing level based on observations in the Amazon region. The subsequent increase in latent heat release increases the buoyancy of rising convective parcels invigorating the deep convection. This work was followed by a description of the theoretical basis for this “cold-phase invigoration” by Rosenfeld et al. (2008), who argued that it could have a significant effect for deep convective clouds with warm cloud-bases. Several modeling studies (e.g., Khain et al. 2005, 2009, van den Heever et al. 2006, Fan et al. 2007, 2009, 2012, Lee et al. 2008, Storer et al. 2010, Lebo et al. 2012, Storer and van den Heever 2013, Chen et al. 2020, Dagan et al. 2022) have investigated these aerosol-convection interactions and the environmental factors that influence their relative importance and magnitude. More recently, several studies have indicated that “warm-phase invigoration”, the enhancement of convection through condensational heating, also appears to play a role in enhancing both shallow cumuli (Seiki and Nakajima 2014, Saleeby et al 2015) and deeper tropical convection (Lebo and Seinfeld 2011, Khain et al. 2012, Sheffield et al 2015, Fan et al. 2018, Igel and van den Heever 2021), as well as Houston thunderstorms (Fan et al. 2007, 2020). However, still other studies have provided additional evidence of systematic biases in simulated convective outflow ice size distribution properties, which are consistent with a lack of poorly understood secondary ice production within convective updrafts (e.g., Fridlind et al. 2017). To help address these critical gaps in our understanding of cloud processes, aerosol processes and aerosol-cloud interactions, the Tracking Aerosol Convection Interactions Experiment was designed building upon efforts by the Aerosol, Cloud, Precipitation and Climate (ACPC) Initiative (http://acpcintiative.org/), a joint effort of the International Geosphere-Biosphere Programme (IGBP) and the World Climate Research Program (WCRP) that focused on resolving uncertainties in the interactions between aerosol and clouds towards better understanding the role that these interactions play in the climate system. The TRACER campaign was motivated by recommendations from a number of pilot studies undertaken by ACPC (van den Heever et al. 2017, Fridlind et al. 2019, Hu et al. 2019, Fan et al. 2020, Marinescu et al. 2021, Hernandez-Deckers et al. 2022) that pointed towards the southeastern Texas region as a locale where aerosol-convection interactions could be studied owing to the copious occurrence of isolated convection during the summer months accompanied by diverse and significant sources of aerosols from both anthropogenic and natural sources. The TRACER campaign began on 01 October 2021 and extended through 30 September 2022 with an intensive operational period (IOP) during June-September 2022. Three main sites (Table 1) were managed by the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Materials representation and transfer learning for multi-property prediction

The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn the underlying interactions of multiple elements as well as the relationships among multiple properties to facilitate property prediction in new composition spaces. To address these issues, we introduce the Hierarchical Correlation Learning for Multi-property Prediction (H-CLMP) framework that seamlessly integrates: (i) prediction using only a material's composition, (ii) learning and exploitation of correlations among target properties in multi-target regression, and (iii) leveraging training data from tangential domains via generative transfer learning. The model is demonstrated for prediction of spectral optical absorption of complex metal oxides spanning 69 three-cation metal oxide composition spaces. H-CLMP accurately predicts non-linear composition-property relationships in composition spaces for which no training data are available, which broadens the purview of machine learning to the discovery of materials with exceptional properties. This achievement results from the principled integration of latent embedding learning, property correlation learning, generative transfer learning, and attention models. The best performance is obtained using H-CLMP with transfer learning [H-CLMP(T)] wherein a generative adversarial network is trained on computational density of states data and deployed in the target domain to augment prediction of optical absorption from composition. H-CLMP(T) aggregates multiple knowledge sources with a framework that is well suited for multi-target regression across the physical sciences.

36 MATERIALS SCIENCE↗

NASA NTRS1998

A Technique for Assimilating GOES-Derived Land Surface Products into Regional Models to Improve the Representation of Land Surface Forcing

As the parameterizations of surface energy budgets in regional models have become more complete physically, models have the potential to be much more realistic in simulations of coupling between surface radiation, hydrology, and surface energy transfer. Realizing the importance of properly specifying the surface energy budget, many institutions are using land-surface models to represent the lower boundary forcing associated with biophysical processes and soil hydrology. However, the added degrees of freedom due to inclusion of such land-surface schemes require the specification of additional parameters within the model system such as vegetative resistances, green vegetation fraction, leaf area index, soil physical and hydraulic characteristics, stream flow, runoff, and the vertical distribution of soil moisture. A technique has been developed for assimilating GOES-IR skin temperature tendencies into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. An advantage of this technique for short-range forecasts is that it does not require a complex land-surface formulation within the atmospheric model. As a result, the need to specify poorly known soil and vegetative characteristics is eliminated. The GOES assimilation technique has been incorporated into the PSU/NCAR MM5. Results will be presented to demonstrate the ability of the assimilation scheme to improve short-term simulations of near-surface air temperature and mixing ratio during the warm season for several selected cases during June of 1995 and June 1997 which exhibit a variety of atmospheric and land-surface conditions. In addition, the simulations produced by the assimilation technique will be compared with those produced by the MM5/BATS coupled model initialized with soil water content derived from a soil hydrology model.

Lapenta, William M.↗

DOE OSTI2025

A Parametric, Data-Driven, Non-Intrusive Reduced-Order Model Framework for Crystal Plasticity Simulations of Voids

The influence of the internal structure at micrometer length scales on the deformation of polycrystalline materials can be effectively captured using crystal plasticity finite element methods (CPFEM). However, the complexity and nonlinearity of the deformation equations CPFEM solves demand significant computational power and resources to achieve accurate predictions, limiting its broader application. To address this challenge, we have identified a reduced-order representation of the complex data in order to establish a computationally efficient reduced-order models (ROM) and drastically reduce the computational expense of CPFEM. Specifically, in this work, we developed a parametric, data-driven, and non-intrusive ROM framework for CPFEM using proper orthogonal decomposition (POD) and sparse variational Gaussian process (SVGP) regression for single-crystal microstructures under tensile loading conditions. The developed protocol enables one to compress field into a latent/low-dimensional space described by principal component analysis (PCA) via the singular value decomposition (SVD) algorithm. As a result, the high-dimensional data are reduced to a significantly smaller amount of dimensions with POD bases and POD coefficients. Furthermore, we deployed an ensemble of SVGPs—extended from the classical Gaussian process (GP) regression for scalability and handling big data—in a massively parallel manner to train and predict latent POD coefficients using known POD bases from a set of previously obtained simulations results. Lastly, using the predicted POD coefficients, we reconstructed the full-field results and showed reasonable agreement compared with the true values obtained from running CPFEM. The developed framework is validated with a set of CPFEM simulations of a single embedded void in single-crystal aluminum alloy. While the framework is broadly applicable, this work specifically focuses on single-crystal microstructures, a single load case (e.g., tensile), and a specific void geometry (spherical).

Anisotropy↗

NASA NTRS2002

Goddard Cumulus Ensemble (GCE) Model: Application for Understanding Precipitation Processes

One of the most promising methods to test the representation of cloud processes used in climate models is to use observations together with Cloud Resolving Models (CRMs). The CRMs use more sophisticated and realistic representations of cloud microphysical processes, and they can reasonably well resolve the time evolution, structure, and life cycles of clouds and cloud systems (size about 2-200 km). The CRMs also allow explicit interaction between out-going longwave (cooling) and incoming solar (heating) radiation with clouds. Observations can provide the initial conditions and validation for CRM results. The Goddard Cumulus Ensemble (GCE) Model, a cloud-resolving model, has been developed and improved at NASA/Goddard Space Flight Center over the past two decades. Dr. Joanne Simpson played a central role in GCE modeling developments and applications. She was the lead author or co-author on more than forty GCE modeling papers. In this paper, a brief discussion and review of the application of the GCE model to (1) cloud interactions and mergers, (2) convective and stratiform interaction, (3) mechanisms of cloud-radiation interaction, (4) latent heating profiles and TRMM, and (5) responses of cloud systems to large-scale processes are provided. Comparisons between the GCE model's results, other cloud-resolving model results and observations are also examined.

Tao, Wei-Kuo↗

DOE OSTI2020

NGEE Arctic CO2, CH4 and Energy Eddy-Covariance (EC) Flux Tower Auxiliary Measurements, Utqiagvik (Barrow), Alaska, 2012 - 2019

Measurements began in September 2012 and are generally made throughout the snow-free growing season starting from April (pre-thawing) until November (freeze-up) when the instrumentation is taken down for maintenance and instrument calibration. CO2, CH4 and energy fluxes using the Eddy Covariance (EC) technique (Baldocchi 2003) and meteorological measurements are reported as 30-minute averages. The tower site is registered with AmeriFlux as US-NGB. See http://ameriflux.lbl.gov/sites/siteinfo/US-NGB for more information. Reported data include: (1) additional/extra meteorological and eddy covariance CO2, CH4 and energy flux data, (2) binned spectra for the three wind components, the sonic temperature and gas densities together with the binned cospectra for covariances of w (vertical wind component) and gas densities, (3) binned ogives (cumulative (co)spectra) for the three wind components, the sonic temperature and gas densities, and (4) tower site footprint matrices. Meteorological and eddy covariance CO2, CH4 and energy flux data (AmeriFlux BASE data product) are available from AmeriFlux https://doi.org/10.17190/AMF/1436326. The tower site is adjacent to the NGEE Arctic Tram system with several complementary time-series measurements https://doi.org/10.5440/1558782.This dataset supersedes the previously released dataset "Eddy-Covariance and auxiliary measurements, NGEE-Barrow, 2012-2013" DOI:10.5440/1124200 as this new product includes data for the longer time period processed using consistent methods for the entire record. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) near Utqiagvik (Barrow), Alaska and 2) multiple areas in the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Development of a multi-layer canopy model for E3SM Land Model with support for heterogeneous computing

The vertical structure of vegetation canopies creates micro-climates. However, the land components of most Earth System Models, including the Energy Exascale Earth System Model (E3SM), typically neglect vertical canopy structure by using a single layer big-leaf representation to simulate water, CO 2 , and energy exchanges between the land and the atmosphere. In this study, we developed a Multi-Layer Canopy Model for the E3SM Land Model to resolve the micro-climate created by vegetation canopies. The model developed in this study re-implements the CLM-ml_v1 to support heterogeneous computing architectures consisting of CPUs and GPUs and includes three additional optimization-based stomatal conductance models. The use of Portable, Extensible Toolkit for Scientific Computation provides a speedup of 25–50 times on a GPU relative to a CPU. The numerical implementation of the model was verified against CLM-ml_v1 for a month-long simulation using data from the Ameriflux US-University of Michigan Biological Station site. Model structural uncertainty was explored by performing control simulations for five stomatal conductance models that exclude and include the control of plant hydrodynamics (PHD) on photosynthesis. The bias in simulated sensible and latent heat fluxes was lower when PHD was accounted for in the model. Additionally, six idealized simulations were performed to study the impact of three environmental variables (i.e. air temperature, atmospheric CO 2 , and soil moisture) on canopy processes (i.e. net CO 2 assimilation, leaf temperature, and leaf water potential). Increasing air temperature reduced net CO 2 assimilation and increased air temperature. Net CO 2 assimilation increased at higher atmospheric CO 2 , while decreasing soil moisture resulted in lower leaf water potential.

54 ENVIRONMENTAL SCIENCES↗