Results for “data shift” — Page 83

DOE OSTI2024

Climate, food and humans predict communities of mammals in the United States

Abstract Aim The assembly of species into communities and ecoregions is the result of interacting factors that affect plant and animal distribution and abundance at biogeographic scales. Here, we empirically derive ecoregions for mammals to test whether human disturbance has become more important than climate and habitat resources in structuring communities. Location Conterminous United States. Time Period 2010–2021. Major Taxa Studied Twenty‐five species of mammals. Methods We analysed data from 25 mammal species recorded by camera traps at 6645 locations across the conterminous United States in a joint modelling framework to estimate relative abundance of each species. We then used a clustering analysis to describe 8 broad and 16 narrow mammal communities. Results Climate was the most important predictor of mammal abundance overall, while human population density and agriculture were less important, with mixed effects across species. Seed production by forests also predicted mammal abundance, especially hard‐mast tree species. The mammal community maps are similar to those of plants, with an east–west split driven by different dominant species of deer and squirrels. Communities vary along gradients of temperature in the east and precipitation in the west. Most fine‐scale mammal community boundaries aligned with established plant ecoregions and were distinguished by the presence of regional specialists or shifts in relative abundance of widespread species. Maps of potential ecosystem services provided by these communities suggest high herbivory in the Rocky Mountains and eastern forests, high invertebrate predation in the subtropical south and greater predation pressure on large vertebrates in the west. Main Conclusions Our results highlight the importance of climate to modern mammals and suggest that climate change will have strong impacts on these communities. Our new empirical approach to recognizing ecoregions has potential to be applied to expanded communities of mammals or other taxa.

Kays, Roland↗

DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗

DOE OSTI2025

Supporting Information - How Can Crop Production Adapt to growing groundwater restrictions in the West?

Abstract This data plan outlines the structure and content of datasets generated and utilized in the research presented in the manuscript abstract. Groundwater overdraft has led to serious water supply issues in the US West. Most western states manage groundwater use through a permitting system, but California has only recently begun to restrict groundwater use statewide with the 2014 passage of groundwater restrictions which target the elimination of groundwater overdraft practices by 2042. With groundwater extraction curtailed, crop production in the US West (a $95 billion industry annually) will be affected, and appropriate response strategies will be needed to ensure minimal disruption to food production and the regional economy. In this paper, we explore the adoption of alternative adaptive responses: (a) deficit irrigation; (b) switching to less water-intensive crops; (c) changing the extent of irrigated land (including fallowing); and (d) geographically shifting crop production. Employing an integrated modeling approach, we explicitly capture the interactions and feedbacks between local hydrology, changes in crop yields, crop and land use decision-making, changes in crop prices, and regional shifts in crop production. We find that the optimal adaptive response is spatially heterogeneous and comprises a portfolio of strategies. Southwestern states and California will be the most impacted by groundwater restrictions. The optimal responses in these states are to both adopt deficit irrigation strategies and reduce a portion of their irrigated croplands, resulting in a shift in crop production to northwestern states with a larger supply of water. The datasets detailed in this repository represent the output from these integrated models, specifically designed to support the analysis and visualization presented in the manuscript and supplemental information. These datasets, used in conjunction with the scripts available at our associated GitHub repository (https://github.com/pches/Femeena_etal_How_can_crop_production_adapt), enable the reproduction of figures and facilitate a comprehensive understanding of the optimal adaptive strategies in agriculture for mitigating water stress under varying groundwater extraction scenarios, as outlined in the abstract.

DNDCe↗

DOE OSTI2025

Supporting Information - How Can Crop Production Adapt to growing groundwater restrictions in the West?

Abstract This data plan outlines the structure and content of datasets generated and utilized in the research presented in the manuscript abstract. Groundwater overdraft has led to serious water supply issues in the US West. Most western states manage groundwater use through a permitting system, but California has only recently begun to restrict groundwater use statewide with the 2014 passage of groundwater restrictions which target the elimination of groundwater overdraft practices by 2042. With groundwater extraction curtailed, crop production in the US West (a $95 billion industry annually) will be affected, and appropriate response strategies will be needed to ensure minimal disruption to food production and the regional economy. In this paper, we explore the adoption of alternative adaptive responses: (a) deficit irrigation; (b) switching to less water-intensive crops; (c) changing the extent of irrigated land (including fallowing); and (d) geographically shifting crop production. Employing an integrated modeling approach, we explicitly capture the interactions and feedbacks between local hydrology, changes in crop yields, crop and land use decision-making, changes in crop prices, and regional shifts in crop production. We find that the optimal adaptive response is spatially heterogeneous and comprises a portfolio of strategies. Southwestern states and California will be the most impacted by groundwater restrictions. The optimal responses in these states are to both adopt deficit irrigation strategies and reduce a portion of their irrigated croplands, resulting in a shift in crop production to northwestern states with a larger supply of water. The datasets detailed in this repository represent the output from these integrated models, specifically designed to support the analysis and visualization presented in the manuscript and supplemental information. These datasets, used in conjunction with the scripts available at our associated GitHub repository (https://github.com/pches/Femeena_etal_How_can_crop_production_adapt), enable the reproduction of figures and facilitate a comprehensive understanding of the optimal adaptive strategies in agriculture for mitigating water stress under varying groundwater extraction scenarios, as outlined in the abstract.

DNDCe↗

DOE OSTI2025

Supporting Information - How Can Crop Production Adapt to growing groundwater restrictions in the West?

Abstract This data plan outlines the structure and content of datasets generated and utilized in the research presented in the manuscript abstract. Groundwater overdraft has led to serious water supply issues in the US West. Most western states manage groundwater use through a permitting system, but California has only recently begun to restrict groundwater use statewide with the 2014 passage of groundwater restrictions which target the elimination of groundwater overdraft practices by 2042. With groundwater extraction curtailed, crop production in the US West (a $95 billion industry annually) will be affected, and appropriate response strategies will be needed to ensure minimal disruption to food production and the regional economy. In this paper, we explore the adoption of alternative adaptive responses: (a) deficit irrigation; (b) switching to less water-intensive crops; (c) changing the extent of irrigated land (including fallowing); and (d) geographically shifting crop production. Employing an integrated modeling approach, we explicitly capture the interactions and feedbacks between local hydrology, changes in crop yields, crop and land use decision-making, changes in crop prices, and regional shifts in crop production. We find that the optimal adaptive response is spatially heterogeneous and comprises a portfolio of strategies. Southwestern states and California will be the most impacted by groundwater restrictions. The optimal responses in these states are to both adopt deficit irrigation strategies and reduce a portion of their irrigated croplands, resulting in a shift in crop production to northwestern states with a larger supply of water. The datasets detailed in this repository represent the output from these integrated models, specifically designed to support the analysis and visualization presented in the manuscript and supplemental information. These datasets, used in conjunction with the scripts available at our associated GitHub repository (https://github.com/pches/Femeena_etal_How_can_crop_production_adapt), enable the reproduction of figures and facilitate a comprehensive understanding of the optimal adaptive strategies in agriculture for mitigating water stress under varying groundwater extraction scenarios, as outlined in the abstract.

DNDCe↗

DOE OSTI2025

Dataset for manuscript "Equipartition and the temperature of maximum density of TIP4P/2005 water"

We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps 0.25, 0.50, 1.00, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or 0.50 fs are in excellent agreement with each other but differ from those obtained using time-steps that have been shown earlier to lead to a breakdown of equipartition. The temperature of maximum density (TMD) is 277.15 K with time-step 0.25 or 0.50 fs, but is shifted to progressively lower values for longer time-steps, a trend that holds for different thermostat/barostat combinations. Enhancing the water-water dispersion interaction, as has been recommended for simulating disordered proteins in TIP4P/2005, degrades the description of the liquid-vapor phase envelope. We present a simple physically transparent reasoning to highlight the separation of the time-scales between translational and rotational motion. We also develop a metric, Chi, that we term the equipartition anomaly, to detect equipartition violations in simulations that include molecules that are treated as rigid objects. Calculating Chi is shown to be straightforward and sensitive to equipartition violations. A key takeaway from this study is that using sufficiently short time-steps (less than or equal to 0.5 fs) to preserve equipartition is essential for obtaining meaningful liquid water properties and for producing reliable simulation data, as correct-ensemble sampling is fundamental to ensure reproducibility across codes and simulation alogrithms. The included dataset provides the raw data used in the preparation of the graphs noted in the manuscript.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Unveiling Temporal Performance Deviation: Leveraging Clustering in Microservices Performance Analysis

As the market for cloud computing continues to grow, an increasing number of users are deploying applications as microservices. The shift introduces unique challenges in identifying and addressing performance issues, particularly within large and complex infrastructures. To address this challenge, we propose a methodology that unveils temporal performance deviations in microservices by clustering containers based on their performance characteristics at different time intervals. Showcasing our methodology on the Alibaba dataset, we found both stable and dynamic performance patterns, providing a valuable tool for enhancing overall performance and reliability in modern application landscapes.

Clustering↗

DOE OSTI2020

Integrated network modeling approach defines key metabolic responses of soil microbiomes to perturbations

The soil environment is constantly changing due to shifts in soil moisture, nutrient availability and other conditions. To contend with these changes, soil microorganisms have evolved a variety of ways to adapt to environmental perturbations, including regulation of gene expression. However, it is challenging to untangle the complex phenotypic response of the soil to environmental change, partly due to the absence of predictive modeling frameworks that can mechanistically link molecular-level changes in soil microorganisms to a community’s functional phenotypes (or metaphenome). Towards filling this gap, we performed a combined analysis of metabolic and gene co-expression networks to explore how the soil microbiome responded to changes in soil moisture and nutrient conditions and to determine which genes were expressed under a given condition. Our integrated modeling approach revealed previously unknown, but critically important aspects of the soil microbiomes’ response to environmental perturbations. Incorporation of metabolomic and transcriptomic data into metabolic reaction networks identified condition-specific signature genes that are uniquely associated with dry, wet, and glycine-amended conditions. A subsequent gene co-expression network analysis revealed that drought-associated genes occupied more central positions in a network model of the soil community, compared to the genes associated with wet, and glycine-amended conditions. These results indicate the occurrence of system-wide metabolic coordination when soil microbiomes cope with moisture or nutrient perturbations. Importantly, the approach that we demonstrate here to analyze large-scale multi-omics data from a natural soil environment is applicable to other microbiome systems for which multi-omics data are available.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Including the parallel mass flow in calculating the steady-state solutions and stability of the momentum balance equations for a quasisymmetric stellarator

The Helically Symmetric Experiment (HSX) is a quasisymmetric stellarator with minimal parallel viscous damping in a helical direction. The parallel flow (Vǁ) along the magnetic field is similarly weakly damped by viscosity. In this paper, the self-consistent steady-state parallel and poloidal momentum balance equations are used to show that a large Vǁ on the order of the ion thermal velocity can increase the ion resonant radial electric field (Er) beyond the value calculated using the typical approximation that Vǁ is zero. By altering the damping of Vǁ, either by degrading the quasisymmetry or varying the neutral density, the ion resonant Er can shift in a controllable fashion. It is shown explicitly that there exist stable and unstable steady-state solutions in the two-dimensional space of Vǁ and Er. A stability analysis of each solution is performed by calculating the eigenvalues and eigenvectors of the Jacobian. The unstable solution corresponds to a saddle point in which the eigenvalues have opposite signs. The analysis leads to the conclusion that unstable solutions occur when the derivative of the total poloidal damping with respect to Er is positive. A hysteresis in Er and Vǁ is observed when the radial current density is linearly increased to a maximum and then decreased back to zero. Jumps in the radial electric field and the parallel flow are observed as the radial current density drives the evolution from one stable point to the next. This result is similar to experimental data observed on several devices.

Physics↗

DOE OSTI2020

The impact of the fiducial cosmology assumption on BAO distance scale measurements

ABSTRACT Standard analysis pipelines for measurements of Baryon Acoustic Oscillations (BAO) in galaxy surveys make use of a fiducial cosmological model to guide the data compression required to transform from observed redshifts and angles to the measured angular and radial BAO peak positions. In order to remove any dependence on the fiducial cosmology from the results, all models compared to the data should mimic the compression and its dependence on the fiducial model. In practice, approximations are made when testing models: (1) There is assumed to be no residual dependence on the fiducial cosmology after reconstruction, (2) differences in the distance–redshift relationship are assumed to match a linear scaling, and (3) differences in clustering between true and fiducial models are assumed to be removed by the free parameters used to null the non-BAO signal. We test these approximations using the current standard measurement procedure with a set of halo catalogues from the aemulus suite of N-body simulations, which span a range of wCDM cosmological models. We focus on reconstruction of the primordial BAO and locating the BAO. For the range of wCDM cosmologies covered by the aemulus suite, we find no evidence for systematic errors in the measured BAO shift parameters α∥ and α⊥ to $\lt 0.1\%$. However, the measured errors $\sigma _{\alpha _{\parallel }}$ and $\sigma _{\alpha _{\bot }}$ show a notable absolute increase by up to +0.001 and +0.002, respectively, in the case that the fiducial cosmology does not match the truth. These effects on the inferred BAO scale will be important, given the precision of measurements expected from future surveys including DESI, Euclid, and WFIRST.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Boundary spanning increases knowledge and action on invasive species in a changing climate

Abstract Challenges associated with global change stressors on ecosystems have prompted calls to improve actionable science, including through boundary‐spanning activities, which aim to build connections and communication between researchers and natural resource practitioners. By synthesizing and translating research and practitioner knowledge, boundary‐spanning activities could support proactive, research‐informed conservation practice, but the success of these efforts is rarely evaluated. Using repeat survey data from the Northeast Regional Invasive Species and Climate Change (NE RISCC) Management Network, a boundary‐spanning organization, we evaluate whether participating in NE RISCC affected practitioners' knowledge, actions and priorities related to invasive species management under a changing climate. Our survey results suggest that practitioners who participate in NE RISCC have greater knowledge about invasive species and climate change and are incorporating climate change in more ways into their invasive species management. We also found NE RISCC membership affected the perceived usefulness of informational resources, with NE RISCC members more frequently identifying research syntheses and targeted workshops (both are common products used by NE RISCC to translate science into practice and share manager knowledge) as useful compared to non‐members. Practitioners who participate in NE RISCC also identified somewhat different research priorities, with non‐members and short‐term members more frequently identifying range‐shifting neonative species and their impacts on native communities as higher priorities compared to long‐term NE RISCC members. NE RISCC research activities and outreach materials have consistently framed range‐shifting neonative species as comparatively low risk, suggesting that this information has influenced practitioner's perception of risk. Practical implication : Although real‐world impacts of applied ecology are notoriously difficult to quantify, this analysis illustrates that if research results are actively translated, they can affect the knowledge and actions of natural resource practitioners. These impacts illustrate the potential for boundary‐spanning efforts to address other global change challenges to conservation.

Evans, Annette E.↗

DOE OSTI2020

Seasonal dynamics of core fungi in the switchgrass phyllosphere, and co-occurrence with leaf bacteria

Plant leaves harbor complex microbial communities that influence plant health and productivity. Nevertheless, a detailed understanding of phyllosphere community assembly and drivers is needed, particularly for phyllosphere fungi. Here, we investigated seasonal dynamics of epiphytic phyllosphere fungal communities in switchgrass ( Panicum virgatum L.), a focal bioenergy crop. We also leverage previously published data on switchgrass phyllosphere bacterial communities from the same experimental plants, allowing us to compare fungal and bacterial dynamics and explore inter-Domain network associations in the switchgrass phyllosphere. Overall, we found a strong impact of sampling date on fungal community composition, with multiple taxonomic levels exhibiting clear temporal patterns in relative abundance. In addition, leaf nitrogen concentration, leaf dry matter content, plant height, and minimum daily air temperature explained significant variation in phyllosphere fungal communities, likely due to their correlation with sampling date. Finally, among the core taxa, fungal-bacterial network associations were much more common than bacteria-bacteria associations, suggesting the importance of inter-Domain phylogenetic diversity in microbiome assembly. Although our findings highlight the complexity of phyllosphere microbiome assembly, the clear temporal patterns in lineage-specific fungal abundances give promise to the potential for accurately predicting shifts in fungal phyllosphere communities throughout the growing season, a key research priority for sustainable agriculture.

16S rRNA↗

DOE OSTI2023

CROCUS Sodar Measurements of Lower Atmospheric Wind Profiles at Argonne Testbed for Multiscale Observational Science (ATMOS) Site

The Scintec MFAS Sodar (Multiple-Frequency Acoustic Sounder) is an autonomous, ground-based acoustic remote sensing system designed to measure vertical profiles of horizontal wind speed, wind direction, and vertical velocity in the lower atmosphere. The instrument transmits sequences of acoustic pulses and detects the Doppler-shifted sound waves backscattered by small-scale temperature and velocity fluctuations caused by atmospheric turbulence. From these Doppler shifts, the system derives three-dimensional wind vectors by combining radial velocities from multiple beam orientations.The MFAS Sodar operates with a first usable range gate beginning at approximately 30 m above ground level and a configurable vertical resolution of 10 m. Under favorable acoustic conditions, the system provides wind profiles extending up to 600 m above ground level. Measurements are processed into 15-minute averaged profiles containing wind speed, direction, vertical velocity, and diagnostic quantities such as signal-to-noise ratio and echo strength.This dataset was collected at the Argonne Testbed for Multiscale Observational Science (ATMOS) facility in Lemont, Illinois, as part of DOE's CROCUS Urban Integrated Field Laboratory (UIFL) initiative. The purpose of these observations is to characterize the vertical wind structure and boundary-layer evolution across the urban–suburban gradient of the greater Chicago region. In particular, these data are intended to improve understanding of how local meteorology, such as lake-breeze penetration, nocturnal jets, and daytime mixing, varies between the densely built urban core and the suburban periphery. The MFAS observations provide critical context for evaluating high-resolution model simulations and for integrating with complementary lidar, radar, and in-situ meteorological measurements within the broader CROCUS UIFL network.All data are archived in NetCDF (Network Common Data Form) format and include wind and diagnostic parameters. The files can be accessed and analyzed using standard software that supports NetCDF, such as Python (e.g., xarray, netCDF4), MATLAB, R (e.g., ncdf4, raster), or Panoply (NASA’s NetCDF visualization application).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Estimating Field-Level Perennial Bioenergy Grass Biomass Yields Using the Normalized Difference Red-Edge Index and Linear Regression Analysis for Central Virginia, USA

We investigated the indicative power of the normalized difference red-edge index (NDRE) for estimating field-level perennial bioenergy grass biomass yields utilizing Sentinel-2 imagery and a linear regression model as a rapid, cost-effective method for biomass yield estimations for bioenergy. We used 2019 data from three study sites containing mature perennial bioenergy grass stands in central Virginia, USA. Of the simulated daily NDRE values based on the temporally weighted averaging of two temporal neighbors, we found the strongest index–yield correlation on 11 August (R = 0.85). We estimated the perennial bioenergy grass biomass yields for (1) all sites using the data pooled from the three sites (all-site estimation) and (2) each site using the data pooled from the other two sites (cross-site estimation). The estimated field-level perennial bioenergy grass biomass yields strongly correlated with the recorded yields (average R2 = 0.76), with a root mean square error (RMSE) of 1.5 Mg/ha and a mean absolute error (MAE) of 1.2 Mg/ha for the all-site estimation. For the cross-site estimation, the site with diverse perennial grass types had the weakest correlation (R2 = 0.44) of the sites, indicating a difficulty in accounting for heterogeneous index–yield relationships in a single model. In addition to identifying a strong indicative power of the NDRE for estimating the overall perennial bioenergy grass biomass yields at a field level, the findings from this study call for an analysis across multiple perennial grasses and a comparison using multiple sites to understand (1) if the indicative power of the index shifts from the biomass of the specific perennial bioenergy grass type to the overall biomass during the growing season and (2) the level of perennial bioenergy grass heterogeneity that may hinder the remotely sensed biomass yield estimation using a single model.

09 BIOMASS FUELS↗

DOE OSTI2022

White Dwarf Binaries across the H-R Diagram

We created the APOGEE-GALEX-Gaia catalog to study white dwarf (WD) binaries. This database aims to create a minimally biased sample of WD binary systems identified from a combination of GALEX, Gaia, and APOGEE data to increase the number of WD binaries with orbital parameters and chemical compositions. We identify 3414 sources as WD binary candidates, with nondegenerate companions of spectral types between F and M, including main-sequence stars, main-sequence binaries, subgiants, sub-subgiants, red giants, and red clump stars. Among our findings are (a) a total of 1806 systems having inferred WD radii R < 25 R ⊕ , which constitute a more reliable group of WD binary candidates within the main sample; (b) a difference in the metallicity distribution function between WD binary candidates and the control sample of most luminous giants (M H < -3.0); (c) the existence of a population of sub-subgiants with WD companions; (d) evidence for shorter periods in binaries that contain WDs compared to those that do not, as shown by the cumulative distributions of APOGEE radial velocity shifts; (e) evidence for systemic orbital evolution in a sample of 252 WD binaries with orbital periods, based on differences in the period distribution between systems with red clump, main-sequence binary, and sub-subgiant companions and systems with main-sequence or red giant companions; and (f) evidence for chemical enrichment during common envelope (CE) evolution, shown by lower metallicities in wide WD binary candidates (P > 100 days) compared to post-CE (P < 100 days) WD binary candidates.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Secure Route: Roadway Risk Mapping for Transportation Planners

The secure transport of sensitive materials across U.S. road networks pose unique challenges for local, state, and federal agencies. Threats range from random events (e.g., accidents, medical emergencies, mechanical failures) to opportunistic or organized tactical assaults. Although the probability of such attacks is very low, the consequences of material loss to foreign states or terrorists can be catastrophic, qualifying these scenarios as “grey swan” events—low-probability, high-impact occurrences that are predictable but difficult to quantify. Traditional risk assessments struggle in these contexts, necessitating a shift toward subjective risk perception to inform planning. Risk perception in transport planning is shaped by various factors, including knowledge of adversarial capabilities, vehicle defenses, manifest details, and geographic features along the route. Geographic features such as bridges, tunnels, roadside elevation, and gaps in cellular coverage introduce vulnerabilities, while mitigative features include safe havens, police stations, and medical services. Temporal variables such as congestion, accidents, and weather further complicate route planning. Despite their importance, existing routing tools like Google Maps and commercial software do not explicitly account for geographic risk features, requiring planners to rely on personal familiarity with routes—a time-intensive, non-scalable approach. This work addresses these gaps by: (1) developing datasets that catalog geographic risk features along U.S. roadways, (2) eliciting risk perceptions from experienced transportation security experts, and (3) linking these perceptions to roadway conditions and geographic data. We implement these capabilities within Secure Route a novel mapping tool for classifying route segment risks associated with roadway conditions. This system provides transportation planners with an intuitive interface to assess and contextualize risk along potential routes, improving decision-making for secure transport. We present current progress in this effort and identify next steps.

Stewart, Robert [ORNL] (ORCID:0000000281867559)↗

DOE OSTI2020

Unravelling the mechanism of pressure induced polyamorphic transition in an inorganic molecular glass

The atomic structure of a germanium doped phosphorous selenide glass of composition Ge 2.8 P 57.7 Se 39.5 is determined as a function of pressure from ambient to 24 GPa using Monte-Carlo simulations constrained by high energy x-ray scattering data. The ambient pressure structure consists primarily of P 4 Se 3 molecules and planar edge shared phosphorus rings, reminiscent of those found in red phosphorous as well as a small fraction of locally clustered corner-sharing GeSe 4 tetrahedra. This low-density amorphous phase transforms into a high-density amorphous phase at ~6.3 GPa. The high-pressure phase is characterized by an extended network structure. The polyamorphic transformation between these two phases involves opening of the P 3 ring at the base of the P 4 Se 3 molecules and subsequent reaction with red phosphorus type moieties to produce a cross linked structure. The compression mechanism of the low-density phase involves increased molecular packing, whereas that of the high pressure phase involves an increase in the nearest-neighbor coordination number while the bond angle distributions broaden and shift to smaller angles. The entropy and volume changes associated with this polyamorphic transformation are positive and negative, respectively, and consequently the corresponding Clapeyron slope for this transition would be negative. This result has far reaching implications in our current understanding of the thermodynamics of polyamorphic transitions in glasses and glass-forming liquids.

42 ENGINEERING↗

DOE OSTI2022

End-Use Load Profiles for the U.S. Building Stock: Methodology and Results of Model Calibration, Validation, and Uncertainty Quantification

The United States is embarking on an ambitious transition to a 100% clean energy economy by 2050, which will require improving the flexibility of electric grids. One way to achieve grid flexibility is to shed or shift demand to align with changing grid needs. To facilitate this, it is critical to understand how and when energy is used. High- quality end-use load profiles (EULPs) provide this information, and can help cities, states, and utilities understand the time-sensitive value of energy efficiency, demand response, and distributed energy resources. Publicly available EULPs have traditionally had limited application because of age and incomplete geographic representation (Frick, Eckman, and Goldman 2017; Frick 2019). To help fill this gap, the U.S. Department of Energy (DOE) funded a three-year project - End-Use Load Profiles for the U.S. Building Stock - that culminated in the release of a publicly available dataset1 of simulated EULPs representing residential and commercial buildings across the contiguous United States. The motivation for this work is further detailed in a November 2019 report: Market Needs, Use Cases, and Data Gaps (Mims Frick et al. 2019). This Methodology and Results report provides detailed descriptions of how the dataset was developed, intended for an audience of dataset and model users interested in the technical details. These details include descriptions of all of the model improvements made for calibration and the final comparisons to empirical data sources. A companion report, End-Use Load Profiles for the U.S. Building Stock: Applications and Opportunities, will be published subsequently and will describe example applications and considerations for using the dataset, intended for an audience of general dataset users.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗