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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Microbial and Environmental Processes Shape the Link between Organic Matter Functional Traits and Composition

Dissolved organic matter (DOM) is a large and complex mixture of molecules that fuels biogeochemical reaction in virtually all ecosystems on Earth. However, the relative importance of deterministic and stochastic processes in structuring DOM composition remains poorly characterized. Here we develop a framework for partitioning molecular composition based on key molecular traits, including lability vs. recalcitrance and activity vs. inactivity. Within this framework, we examine the ecological processes governing the assembly of DOM fractions by deploying aquatic microcosms on mountainsides that span gradients of temperature and nutrient loading in subtropical and subarctic ecosystems. Across study regions, deterministic and stochastic processes primarily structure active and inactive fractions, respectively. However, recalcitrant molecules are more deterministically assembled than labile molecules in the inactive fraction. Deterministic processes leading to variable selection generally exhibit more variation across the energy supply gradient for inactive fractions, and their importance increases with energy supply for recalcitrant molecules in both active and inactive fractions. Together, our results indicate that active and inactive fractions of DOM assemblages are structured by contrasting ecological processes, and their recalcitrant components are sensitive to global change. In conclusion, our framework opens new avenues to understand the assembly and turnover of DOM in a changing world, which can be used to predict carbon cycling at local to global scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

Designing realistic quantum mechanical (QM) models of enzymes is dependent on reliably discerning and modeling residues, solvents, and cofactors important in crafting the active site microenvironment. Interatomic van der Waals contacts have previously demonstrated usefulness toward designing QM-models, but their measured values (and subsequent residue importance rankings) are expected to be influenceable by subtle changes in protein structure. Using chorismate mutase as a case study, this work examines the differences in ligand-residue interatomic contacts between an x-ray crystal structure and structures from a molecular dynamics simulation. Select structures are further analyzed using symmetry adapted perturbation theory to compute ab initio ligand-residue interaction energies. The findings of this study show that ligand-residue interatomic contacts measured for an x-ray crystal structure are not predictive of active site contacts from a sampling of molecular dynamics frames. In addition, the variability in interatomic contacts among structures is not correlated with variability in interaction energies. However, the results spotlight using interaction energies to characterize and rank residue importance in future computational enzymology workflows.

Chemistry↗
DOE OSTI2022

Earth, Wind, Fire, and Pollution: Aerosol Nutrient Sources and Impacts on Ocean Biogeochemistry

A key Earth system science question is the role of atmospheric deposition in supplying vital nutrients to the phytoplankton that form the base of marine food webs. Industrial and vehicular pollution, wildfires, volcanoes, biogenic debris, and desert dust all carry nutrients within their plumes throughout the globe. In remote ocean ecosystems, aerosol deposition represents an essential new source of nutrients for primary production. The large spatiotemporal variability in aerosols from myriad sources combined with the differential responses of marine biota to changing fluxes makes it crucially important to understand where, when, and how much nutrients from the atmosphere enter marine ecosystems. This review brings together existing literature, experimental evidence of impacts, and new atmospheric nutrient observations that can be compared with atmospheric and ocean biogeochemistry modeling. We evaluate the contribution and spatiotemporal variability of nutrient-bearing aerosols from desert dust, wildfire, volcanic, and anthropogenic sources, including the organic component, deposition fluxes, and oceanic impacts.

Marine & Freshwater Biology↗
DOE OSTI2025

Linking groundwater variability to ecosystem carbon and water use efficiencies across India

Carbon use efficiency (CUE) and water use efficiency (WUE) are important indicators of ecosystem health, reflecting the balance between carbon uptake and allocation, and the relationship between carbon assimilation and water loss. Although India shows large spatiotemporal variation in water table depth (WTD), and increasing groundwater stress, the influence of WTD on ecosystem functioning remains underexplored. This study uses satellite-based, modeled, and in-situ datasets to (1) quantify variations in CUE and WUE under shallow (SWTD) and deep (DWTD) WTD conditions across six homogeneous meteorological regions (HMRs), (2) evaluate temporal roles of gross primary productivity (GPP), net primary productivity (NPP), and evapotranspiration (ET) in driving these efficiencies, and (3) examine temporal responses to WTD shifts. SWTD regions generally showed 12 to 18 % higher GPP, 10 to 15 % higher NPP, and 10 to 20 % higher ET than DWTD zones, especially in semi-arid croplands and forests, leading to 8 to 12 % higher CUE and WUE. However, in humid and heavily irrigated regions such as northeastern and hilly India, CUE was up to 10 % higher in DWTD zones, possibly due to reduced respiration and better soil aeration compared to SWTD areas affected by waterlogging. During the Kharif (wet) season, DWTD croplands in humid zones had higher efficiencies, while in the Rabi (dry) season, SWTD croplands in northern India benefited from irrigation and cooler temperatures. These results highlight strong influence of WTD on carbon and water use processes and support the need for region-specific groundwater strategies.

Carbon use efficiency↗
DOE OSTI2024

Comment on “Five Decades of Observed Daily Precipitation Reveal Longer and More Variable Drought Events Across Much of the Western United States”

Abstract Changes in precipitation patterns with climate change could have important impacts on human and natural systems. Zhang et al. (2021, https://doi.org/10.1029/2020gl092293 ) report trends in daily precipitation patterns over the last five decades in the western United States, focusing on meteorological drought. They report that dry intervals (calculated at the annual or seasonal level) have increased across much of the southwestern U.S., with statistical assessment suggesting the results are statistically robust. However, Zhang et al. (2021, https://doi.org/10.1029/2020gl092293 ) preprocess their annual (or seasonal) averages to compute 5‐year moving window averages before using established statistical techniques for trend analysis that assume independence about some fixed trend. Here we show that the moving window preprocessing violates that independence assumption and inflates the statistical significance of their trend estimates. This raises questions about the robustness of their results. We conclude by discussing the difficulty of adjusting for spatial structure when assessing time trends in a regional context.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

An oceanic pathway for Madden–Julian Oscillation influence on Maritime Continent Tropical Cyclones

While the Madden–Julian Oscillation (MJO) has been shown to affect tropical cyclones (TCs) worldwide through its modulation of large-scale circulation in the atmosphere, little or no role for the ocean has been identified to date in this influence of MJO on TCs. Using observations and numerical model simulations, we demonstrate that MJO events substantially impact TCs over the Maritime Continent (MC) region through an oceanic pathway. While propagating across the MC region, MJO events cause significant sea surface cooling with an area-averaged value of about 0.35 ± 0.12 °C. Hence, TCs over the MC region immediately following the passage of MJO events encounter considerably cooler sea surface temperatures. Consequently, the enthalpy fluxes under the storms are reduced and the intensification rates decrease by more than 50% on average. These results highlight an important role played by the ocean in facilitating MJO-induced sub-seasonal variability in TC activity over the MC region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Carbon flux estimates are sensitive to data source: a comparison of field and lab temperature sensitivity data

Abstract A large literature exists on mechanisms driving soil production of the greenhouse gases CO 2 and CH 4 . Although it is common knowledge that measurements obtained through field studies vs. laboratory incubations can diverge because of the vastly different conditions of these environments, few studies have systematically examined these patterns. These data are used to parameterize and benchmark ecosystem- to global-scale models, which are then susceptible to the biases of the source data. Here, we examine how greenhouse gas measurements may be influenced by whether the measurement/incubation was conducted in the field vs. laboratory, focusing on CO 2 and CH 4 measurements. We use Q 10 of greenhouse gas flux (temperature sensitivity) for our analyses because this metric is commonly used in biological and Earth system sciences and is an important parameter in many modeling frameworks. We predicted that laboratory measurements would be less variable, but also less representative of true field conditions. However, there was greater variability in the Q 10 values calculated from lab-based measurements of CO 2 fluxes, because lab experiments explore extremes rarely seen in situ , and reflect the physical and chemical disturbances occurring during sampling, transport, and incubation. Overall, respiration Q 10 values were significantly greater in laboratory incubations (mean = 4.19) than field measurements (mean = 3.05), with strong influences of incubation temperature and climate region/biome. However, this was in part because field measurements typically represent total respiration (Rs), whereas lab incubations typically represent heterotrophic respiration (Rh), making direct comparisons difficult to interpret. Focusing only on Rh-derived Q 10 , these values showed almost identical distributions across laboratory ( n = 1110) and field ( n = 581) experiments, providing strong support for using the former as an experimental proxy for the latter, although we caution that geographic biases in the extant data make this conclusion tentative. Due to a smaller sample size of CH 4 Q 10 data, we were unable to perform a comparable robust analysis, but we expect similar interactions with soil temperature, moisture, and environmental/climatic variables. Our results here suggest the need for more concerted efforts to document and standardize these data, including sample and site metadata.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Point defects and impurities in fluorite PuO 2

The native surface oxide of plutonium plays a critical role in ensuring the stability and safe storage of the underlying metal; consequently, understanding the role of defects and impurities in determining the properties of the oxide layer is critical. Here, in this study, we use hybrid density-functional theory calculations to evaluate the electronic structure and defect chemistry of PuO 2 , the most stable of the native oxide phases, including both native and extrinsic defects. We find that oxygen vacancies (𝑉 O ) form readily in PuO 2 , as do polarons. Electron polarons (𝜂 − ) are the lowest-energy acceptor species in PuO 2 , while the charge compensating donor species will shift from 𝑉 O under O-poor conditions to hole polarons (𝜂 + ) under O-rich conditions. Nitrogen and fluorine can substitute readily for oxygen atoms under O-poor conditions, while fluorine can also incorporate in an interstitial configuration (F$^−_i$) under more O-rich conditions. Carbon and chlorine incorporation in PuO 2 will be very limited. We also evaluate the kinetic barriers for oxygen-related defects, which we find to diffuse readily when present. Our results provide valuable insights into the critical role and variable chemistry of point defects and impurities in PuO 2 , which in turn have important implications for the safe storage of the underlying metal layer. In short, exposure of freshly prepared plutonium to reactive nitrogen- and fluorine-containing contaminants should be avoided, while carbon- or chlorine-containing contaminants are less likely to incorporate readily into the oxide.

Materials science↗
DOE OSTI2024

Methane fluxes in tidal marshes of the conterminous United States

Abstract Methane (CH 4 ) is a potent greenhouse gas (GHG) with atmospheric concentrations that have nearly tripled since pre‐industrial times. Wetlands account for a large share of global CH 4 emissions, yet the magnitude and factors controlling CH 4 fluxes in tidal wetlands remain uncertain. We synthesized CH 4 flux data from 100 chamber and 9 eddy covariance (EC) sites across tidal marshes in the conterminous United States to assess controlling factors and improve predictions of CH 4 emissions. This effort included creating an open‐source database of chamber‐based GHG fluxes ( https://doi.org/10.25573/serc.14227085 ). Annual fluxes across chamber and EC sites averaged 26 ± 53 g CH 4 m −2 year −1 , with a median of 3.9 g CH 4 m −2 year −1 , and only 25% of sites exceeding 18 g CH 4 m −2 year −1 . The highest fluxes were observed at fresh‐oligohaline sites with daily maximum temperature normals (MATmax) above 25.6°C. These were followed by frequently inundated low and mid‐fresh‐oligohaline marshes with MATmax ≤25.6°C, and mesohaline sites with MATmax >19°C. Quantile regressions of paired chamber CH 4 flux and porewater biogeochemistry revealed that the 90th percentile of fluxes fell below 5 ± 3 nmol m −2 s −1 at sulfate concentrations >4.7 ± 0.6 mM, porewater salinity >21 ± 2 psu, or surface water salinity >15 ± 3 psu. Across sites, salinity was the dominant predictor of annual CH 4 fluxes, while within sites, temperature, gross primary productivity (GPP), and tidal height controlled variability at diel and seasonal scales. At the diel scale, GPP preceded temperature in importance for predicting CH 4 flux changes, while the opposite was observed at the seasonal scale. Water levels influenced the timing and pathway of diel CH 4 fluxes, with pulsed releases of stored CH 4 at low to rising tide. This study provides data and methods to improve tidal marsh CH 4 emission estimates, support blue carbon assessments, and refine national and global GHG inventories.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Geometric adiabatic angle in anisotropic oscillators

We discuss a classical anisotropic oscillator and the Foucault pendulum as examples illustrating non-conservation of action variables in integrable classical mechanical systems with adiabatically slow evolution. We also emphasize the importance of the mass parameter of a harmonic oscillator, alongside its frequency, in explicitly time-dependent situations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A Component-Level Bottom-Up Cost Model for Pumped Storage Hydropower

Pumped Storage Hydropower (PSH) is currently the largest source of utility-scale electricity storage in the U.S. and worldwide. As the accelerating deployment of variable renewable technologies creates opportunity and value for energy storage, it has become increasingly important to characterize PSH costs to understand how it competes. Site-specific considerations and limited cost data in the public domain make it difficult to estimate capital costs for potential new PSH sites. This report documents a spreadsheet-based tool that addresses this challenge and creates a component-level bottom-up cost model for PSH that can be made publicly available for widespread use. It uses detailed site-level physical characteristics and design specifications to calculate key performance and cost parameters for individual components and the project as a whole. The model was developed in consultation with HDR, Inc. and Small Hydro Consulting to ensure it aligns with industry expectations. It enables PSH cost exploration across a wide range of system assumptions and could be customized or extended for the needs of a variety of users.

cost model↗
DOE OSTI2021

The Role of Hydrophobic Nodes in the Dynamics of Class A β-Lactamases

Class A β-lactamases are known for being able to rapidly gain broad spectrum catalytic efficiency against most β-lactamase inhibitor combinations as a result of elusively minor point mutations. The evolution in class A β-lactamases occurs through optimisation of their dynamic phenotypes at different timescales. At long-timescales, certain conformations are more catalytically permissive than others while at the short timescales, fine-grained optimisation of free energy barriers can improve efficiency in ligand processing by the active site. Free energy barriers, which define all coordinated movements, depend on the flexibility of the secondary structural elements. The most highly conserved residues in class A β-lactamases are hydrophobic nodes that stabilize the core. To assess how the stable hydrophobic core is linked to the structural dynamics of the active site, we carried out adaptively sampled molecular dynamics (MD) simulations in four representative class A β-lactamases (KPC-2, SME-1, TEM-1, and SHV-1). Using Markov State Models (MSM) and unsupervised deep learning, we show that the dynamics of the hydrophobic nodes is used as a metastable relay of kinetic information within the core and is coupled with the catalytically permissive conformation of the active site environment. Finally, our results collectively demonstrate that the class A enzymes described here, share several important dynamic similarities and the hydrophobic nodes comprise of an informative set of dynamic variables in representative class A β-lactamases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Texture and microstructure evolution in thermomechanically processed Mg-Ca and Mg-Zn-Ca alloys

Mg-Zn-Ca alloys have the potential for producing Mg alloy sheets with weaker basal textures and therefore improved formability. Thermomechanical processing (TMP) also plays a substantial role in determining the final sheet texture. The interplay of these variables, TMP and alloying, complicates comparisons of alloys across the literature. This work systematically explores the texture evolution and recrystallization behavior in Mg-Ca and Mg-Zn-Ca alloys during plane strain compression (PSC) using a Gleeble thermomechanical simulator. It is demonstrated that the basal texture intensity and texture characteristics change significantly during post-deformation annealing, particularly in the ternary alloys. It is also shown that careful selection of the TMP processing variables used during PSC is essential to producing weak textures. In particular, it is important to limit the recrystallization that occurs between compressive hits. This is achieved by adjusting solute content, strain rate, and the duration of the soak between passes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling Profiles of Micrometeorological Variables in a Tropical Premontane Rainforest Using Multi-Layered CLM (CLM-ML)

This study updates the multi-layered Community Land Model (CLM-ml) for hillslopes and compares predictions from against observations collected in tropical montane rainforest, Costa Rica. Modifications are made in order to capture a wider array of vertical leaf area distributions, predict CO 2 profiles, account for soil respiration, and adjust wind forcings for difficult topographic settings. Test results indicate that the modified multi-layer CLM model can successfully replicate the shape of various micrometeorological profiles (humidity, CO 2 , temperature, and wind speed) under the canopy. In the single-layer models (CLM4.5 and CLM5), excessive day-to-night differences in leaf temperature and leaf wetness were originally noted, but CLM-ml significantly improved these issues, decreasing the amplitudes of diurnal cycles by 67% and 47%. Sub-canopy considerations, such as canopy shapes and turbulent transfer parameters, also played a significant role in model performance. More importantly, unlike single layer models, the results that CLM-ml produces can be compared to variables measured within the canopy to provide far more detailed diagnostic information. Further observations and model developments, aimed at reflecting surface heterogeneity, will be necessary to adequately capture the complexity and the features of the tropical montane rainforest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Downscaled CMIP5 projections of physical fire risk understate historical trends

Reliable projections of wildfire risk are important for multi-sector impacts analysis. Statistically downscaled and bias-corrected Earth system model ensemble products are routinely used to analyze regional physical wildfire risk, but evaluations of historical observed trends and variability are lacking. Here, we evaluate physical fire risk over the western United States using the Canadian Forest Fire Weather Index (FWI) by comparing model outputs from the Coupled Model Intercomparison Project Phase 5 (CMIP5), statistically downscaled via the Multivariate Adaptive Constructed Analogs (MACA) approach, against the observational target dataset gridMET, a gridded high-resolution surface meteorological product. We analyze multidecadal trends and interannual variability in seasonal average FWI for the historical period and future projections under two emissions scenarios, and we compare MACA-CMIP5 ensemble results with a simple time series model that generates historical and future projections of seasonal FWI based on bootstrapping observed historical trends and variability. Our findings indicate that MACA-CMIP5 accurately captures the magnitude and spatial patterns of seasonally averaged FWI but tends to underestimate historical decadal trends. We show that future increases in fire risk may be underestimated relative to the simple time series model that projects historical variability into the future. We also highlight that model biases in relative humidity contribute significantly to model-data differences. Our results underscore the importance of historical hindcasting exercises for informing broader multi-sector applications.

FWI↗
DOE OSTI2020

Influence of sea-ice anomalies on Antarctic precipitation using source attribution in the Community Earth System Model

Abstract. We conduct sensitivity experiments using a general circulation model that has an explicit water source tagging capability forced by prescribed composites of pre-industrial sea-ice concentrations (SICs) and corresponding sea surface temperatures (SSTs) to understand the impact of sea-ice anomalies on regional evaporation, moisture transport and source–receptor relationships for Antarctic precipitation in the absence of anthropogenic forcing. Surface sensible heat fluxes, evaporation and column-integrated water vapor are larger over Southern Ocean (SO) areas with lower SICs. Changes in Antarctic precipitation and its source attribution with SICs have a strong spatial variability. Among the tagged source regions, the Southern Ocean (south of 50° S) contributes the most (40 %) to the Antarctic total precipitation, followed by more northerly ocean basins, most notably the South Pacific Ocean (27%), southern Indian Ocean (16 %) and South Atlantic Ocean (11 %). Comparing two experiments prescribed with high and low pre-industrial SICs, respectively, the annual mean Antarctic precipitation is about 150 Gt yr-1 (or 6 %) more in the lower SIC case than in the higher SIC case. This difference is larger than the model-simulated interannual variability in Antarctic precipitation (99 Gt yr-1). The contrast in contribution from the Southern Ocean, 102 Gt yr-1, is even more significant compared to the interannual variability of 35 Gt yr-1 in Antarctic precipitation that originates from the Southern Ocean. The horizontal transport pathways from individual vapor source regions to Antarctica are largely determined by large-scale atmospheric circulation patterns. Vapor from lower-latitude source regions takes elevated pathways to Antarctica. In contrast, vapor from the Southern Ocean moves southward within the lower troposphere to the Antarctic continent along moist isentropes that are largely shaped by local ambient conditions and coastal topography. This study also highlights the importance of atmospheric dynamics in affecting the thermodynamic impact of sea-ice anomalies associated with natural variability on Antarctic precipitation. Our analyses of the seasonal contrast in changes of basin-scale evaporation, moisture flux and precipitation suggest that the impact of SIC anomalies on regional Antarctic precipitation depends on dynamic changes that arise from SIC–SST perturbations along with internal variability. The latter appears to have a more significant effect on the moisture transport in austral winter than in summer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Impact of Dust-Cloud-Radiation-Precipitation Dynamical Feedback on Subseasonal-to-Seasonal Variability of the Asian Summer Monsoon in Global Variable-Resolution Simulations With MPAS-CAM5

In this study, we investigate the effects of increased dust emission from the Middle East deserts on subseasonal-to-seasonal (S₂S) variability of the Asian summer monsoon (ASM). Numerical experiments are performed using the Model for Prediction Across Scales (MPAS) coupled with the Community Atmosphere Model (CAM5) physics, with regional refinement at 30 km grid resolution over South Asia and the surrounding regions. Result shows that increased dust emission and transport from the Middle East/West Asia region induces a strong dust-cloud-radiation-precipitation-circulation feedback, resulting in a colder surface over the desert regions and the western Tibetan Plateau, but warmer and moister troposphere with enhanced cloudiness and precipitation over the Pakistan/Northwest India (PNWI) region. The latter changes are amplified by the dust aerosol induced Elevated Heat Pump (EHP) mechanism along the West Himalayas/Iranian Plateau foothill regions, most pronounced during May-June. During July-August, cloud radiation feedback further enhances the warming of the upper troposphere, and cooling of the land surface over the PNWI and adjacent regions over West Asia. The upper tropospheric heating and increased precipitation over PNWI spur a large-scale anomalous Rossby wavetrain and a northward displacement of the subtropical jetstream, manifesting in a contraction of the South Asian High and westward shift of the Western Pacific Subtropical High. As a result, the entire ASM precipitation-cloud system is displaced westward. Precipitation and cloudiness are intensified over northwest and western India and west Asia, but suppressed over southern and central East Asia. Analyses of the S₂S variability of the upper level vorticity balance suggests that heating by Middle East dust plays an important role in exciting, and anchoring a teleconnection pattern through interactions among dust-cloud radiation, precipitation heating over the PNWI, the development of an upper level Rossby wavetrain, and the northward shift of the boreal summer jetstream over Eurasia.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Using Temporal Information from Human Mobility Data to Detect Anchor Points

Spatiotemporal mobility data are available in massive quantities, but large quantities of data typically include fewer variables or data fields. Often, the only available fields are User ID, Longitude, Latitude, Timestamp (ULLT). This raises an important question: how much can we infer about human mobility patterns using only these four fields? With ULLT data, we do not know individuals' socioeconomic status information or when they are visiting their anchor points (AP) or locations (such as homes, places of employment, or schools), and it is a modern challenge to use this data to infer these characteristics. When detecting anchor locations with limited input information, verification and validation (VV) are significant challenges. This paper addresses the problem of identifying individuals' anchor locations using only temporal information from spatiotemporal datasets with limited attributes. Our approach does not explicitly use latitude and longitude during analysis. Locationbased information is only employed in the preprocessing stage to identify periods of movement (trips) and stops (dwelling). Beyond this step, all analysis is based on temporal patterns. In theory, if stops and dwell times could be detected through alternative means, our method could function entirely without location-based input. We demonstrate this methodology on the 2017 National Household Travel Survey (NHTS) data, because it includes a carefully designed and collected time use survey with representative sampling and labeled ground truth. The high-quality survey data allows us to test the accuracy of our methods because NHTS contains intended place labels and agent/user characteristics. We have also applied our validated AP identification algorithm on very large-scale GPS based trajectory data for Patterns-of-Life (PoL) assessment and other applications, but due to space limit that could not be presented here.

McBride, Liz [ORNL] (ORCID:0000000286925869)↗