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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Aqueous Titania Interfaces

Water–metal oxide interfaces are central to many phenomena and applications, ranging from material corrosion and dissolution to photoelectrochemistry and bioengineering. In particular, the discovery of photocatalytic water splitting on TiO 2 has motivated intensive studies of water-TiO 2 interfaces for decades. So far, a broad understanding of the interaction of water vapor with several TiO 2 surfaces has been obtained. However, much less is known about liquid water–TiO 2 interfaces, which are more relevant to many practical applications. Probing these complex systems at the molecular level is experimentally challenging and is sometimes possible only through computational studies. This review summarizes recent advances in the atomistic understanding, mostly through computational simulations, of the structure and dynamics of interfacial water on TiO 2 surfaces. The main focus is on the nature, molecular or dissociated, of water in direct contact with low-index defect-free crystalline surfaces. The hydroxyls resulting from water dissociation are essential in the photooxidation of water and critically affect the surface chemistry of TiO 2.

density functional theory↗
DOE OSTI2022

CondiDiag1.0: a flexible online diagnostic tool for conditional sampling and budget analysis in the E3SM atmosphere model (EAM)

Abstract. Numerical models used in weather and climate prediction take into account a comprehensive set of atmospheric processes (i.e., phenomena) such as the resolved and unresolved fluid dynamics, radiative transfer, cloud and aerosol life cycles, and mass or energy exchanges with the Earth's surface. In order to identify model deficiencies and improve predictive skills, it is important to obtain process-level understanding of the interactions between different processes. Conditional sampling and budget analysis are powerful tools for process-oriented model evaluation, but they often require tedious ad hoc coding and large amounts of instantaneous model output, resulting in inefficient use of human and computing resources. This paper presents an online diagnostic tool that addresses this challenge by monitoring model variables in a generic manner as they evolve within the time integration cycle. The tool is convenient to use. It allows users to select sampling conditions and specify monitored variables at run time. Both the evolving values of the model variables and their increments caused by different atmospheric processes can be monitored and archived. Online calculation of vertical integrals is also supported. Multiple sampling conditions can be monitored in a single simulation in combination with unconditional sampling. The paper explains in detail the design and implementation of the tool in the Energy Exascale Earth System Model (E3SM) version 1. The usage is demonstrated through three examples: a global budget analysis of dust aerosol mass concentration, a composite analysis of sea salt emission and its dependency on surface wind speed, and a conditionally sampled relative humidity budget. The tool is expected to be easily portable to closely related atmospheric models that use the same or similar data structures and time integration methods.

58 GEOSCIENCES↗
DOE OSTI2023

On the use of NMR distance measurements for assessing surface site homogeneity

The past few decades have seen tremendous growth in the area of single-site heterogeneous catalysis, which aims to combine the best aspects of homogeneous and heterogeneous catalysis, namely molecular-level site control and ease of separation/recycling. Despite this, we still do not have a means of assessing site homogeneity and whether the produced catalyst is indeed a “single-site”. Recent developments have enabled the use of NMR-based distance measurements to determine the conformations and configurations of surface sites, leading to the question whether such measurements can be used to distinguish materials containing either single or multiple surface sites with otherwise indistinguishable NMR properties. Here, we describe a Monte Carlo-based multi-structure search algorithm and its application to the determination of multi-site structures from supported metal complexes. The sensitivity of REDOR data to the existence of multiple sites is assessed using synthetic data and prior literature examples are revisited to determine whether the single-site approximation was indeed appropriate. We lastly apply this new methodology to differentiate the configurations of zirconocene complexes grafted onto alumina supports that were thermally treated at different temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Si-based materials for lithium-ion batteries VIII. 90% surface-modified Si/C-lithiated polyacrylic acid electrode

X-ray photoelectron spectroscopy was used to analyze a 90% Si/C-lithiated polyacrylic acid electrode fabricated at the Cell Analysis, Modeling, and Prototyping Facility (CAMP), Argonne National Laboratory. The spectra were obtained using incident monochromatic Al K α radiation at 1486.6 eV (0.834 01 nm). An initial survey spectrum together with O 1s, C 1s, and Si 2p are presented. A final survey spectrum was collected to ascertain the amount of beam-induced damage, which appears to be minimal. Finally, the spectra indicate the principal core level photoelectron and Auger electron signals with only minor lithium signal and show the expected silicon-carbon species related to the surface modification process in addition to oxidized carbon and silicon due to atmospheric exposure as well contributions related to the binder material.

25 ENERGY STORAGE↗
DOE OSTI2020

Selective-Area Remote Epitaxy of ZnO Microrods Using Multilayer–Monolayer-Patterned Graphene for Transferable and Flexible Device Fabrications

Here, selective-area remote epitaxy (SA-REpi) is demonstrated for fabricating mechanically releasable position-controlled ZnO microrod (MR) arrays from donor wafers in an arrayed form. Intaglio-patterned graphene, consisting of basal single-layer graphene (SLG) overlayered with multilayer graphene (MLG) patterned with perforated holes, is transferred onto a GaN/Al 2 O 3 wafer on which the hydrothermal synthesis is performed for growing ZnO MRs. The basal SLG area exposed through the MLG pattern yields ZnO MRs, whereas the MLG plateau inhibits the growth. The noncovalent remote epitaxial heterointerface enables the release of the MR overlayer in the arrayed form, and the original source wafer is refurbished for reproducibly repeating the SA-REpi. Density-functional theory calculations suggest that localized surface charge density is induced on the surface of SLG by the underlying GaN across ultrathin SLG, which possibly provides a driving force for precursor adatoms and the following remote epitaxy of ZnO. In contrast, the induction of the charge density redistribution does not clearly occur through MLG; so, that keeps the surface of MLG nearly charge-neutral. The diameter and spacing of ZnO MRs are controlled in a designed way by changing the pattern geometries. High-resolution scanning transmission electron microscopy reveals the remote heteroepitaxial relationship at an atomic level. The remote epitaxy is expected to provide an ideal platform to transfer the addressable spatial arrays of nano- or micro-architecture semiconductor components to arbitrary target surfaces directly after the growth without the assembly procedures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A multi-criteria land suitability assessment of field allocation decisions for switchgrass

With the goal of evaluating biomass resource availability in certain regions in the United States, the Department of Energy, Department of Agriculture, Environmental Protection Agency, national laboratories, and Forest Service research laboratories, together with academic and industry collaborators, performed a resource analysis study, 2016 Billion-Ton Report: Advancing Domestic Resources for a Thriving Bioeconomy, Volume 1: Economic Availability of Feedstocks, using POLYSYS model to estimate biomass potential. The study provided county- and state-level biomass potential projections, with biomass feedstock production estimates and suitability assessment of lands acreage likely to transition to energy crops. For this analysis, we estimate biomass supply by year 2028, more specifically, lands acreage transition to switchgrass in the Midwest of the United States, across 50 counties in 3 states (Nebraska, Kansas, and Colorado). We propose a multi-criteria site suitability framework, to determine the potential acreage and production for switchgrass, at the field level. Site selection criteria span agronomic and ecosystem services such as previous land cover, crop rotation, soil water holding capacity, crop productivity, field efficiency, topography, soil organic matter, soil leaching propensity, distance to surface water bodies, and soil erosivity. Efficient agricultural field selection for dedicated energy crops field allocation is critical to evaluate biomass resource availability, and it is our position that estimation at the field level would provide a more accurate and useful estimation to support an emerging bioeconomy. Using field suitability scores and county-level assessments, we model land allocation decision for energy crop in the future, estimating the spatial distribution of dynamics of energy crop adoption with priority to fields scoring the highest. Additionally, compared with POLYSYS results from the report mentioned above, our method shows good performance overall, with about 2% and 1.2% of difference in switchgrass acreage allocation and crop production, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

An Observational Comparison of Level of Neutral Buoyancy and Level of Maximum Detrainment in Tropical Deep Convective Clouds

Tropical deep convective clouds are important drivers of large-scale atmospheric circulation representing the main vertical transport pathway through the depth of the troposphere for heat, momentum, water, and chemical species. The strength and depth of this transport are impacted by the convective updraft size and intensity that are driven by buoyancy, dynamical forcing, and mixing of environmental air, i.e., entrainment. In this paper, we identify tropical deep convective systems with well-defined forward anvils using Atmospheric Radiation Measurement (ARM) ground-based profiling radars, at three ARM fixed-sites in the Tropical Western Pacific (TWP; i.e., Manus, Nauru, Darwin) and three ARM Mobile Facility deployments in Niamey, Niger; Gan Island, Maldives; and Manacapuru, Brazil. We use the difference between the level of neutral buoyancy (LNB) and the level of maximum detrainment (LMD) as a proxy for the effective bulk convective entrainment (εproxy). The LNB, the theoretical height that a parcel raised above the level of free convection would reach with no mixing, is calculated based on pre-convection radiosonde measurements using parcel theory. The LMD is the height of the maximum reflectivity observed in forward anvil clouds by profiling radars. Deep convective systems over the TWP show higher LNBs that extend to 16.3 km on average and larger εproxy (median LNB minus LMD up to 6.5 km) compared to their continental counterparts in the Amazon and West Africa. Oceanic conditions show larger convective available potential energy (CAPE) coupled with higher moisture at low levels which favors larger εproxy. In contrast, continental cases initiate and develop under high convective inhibition, steeper environmental lapse rate, and high wind shear conditions, which show smaller offset between LNB and LMD. Deep convective cases that promote significant cold pools at the surface experience less εproxy. Using a Random Forest regression algorithm, CAPE is associated with the highest feature importance score for predicting convective εproxy, followed by low-level relative humidity. For continental cases, the low-level wind shear also indicates higher importance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy

Portlandite [Ca(OH) 2 ] is a potentially dominant solid phase in the high pH fluids expected within the cementitious engineered barriers of Geological Disposal Facilities (GDF). This study combined X-ray Absorption Spectroscopy with computational modelling in order to provide atomic-scale data which improves our understanding of how a critically important radionuclide (U) will be adsorbed onto this phase under conditions relevant to a GDF environment. Such data are fundamental for predicting radionuclide mass transfer. Surface coordination chemistry and speciation of uranium with portlandite [Ca(OH) 2 ] under alkaline groundwater conditions (ca. pH 12) were determined by both in situ and ex situ grazing incidence extended X-ray absorption fine structure analysis (EXAFS) and by computational modelling at the atomic level. Free energies of sorption of aqueous uranyl hydroxides, [UO 2 (OH) n ] 2–n (n = 0–5) with the (001), (100) and (203) or (101) surfaces of portlandite are predicted from the potential of mean force using classical molecular umbrella sampling simulation methods and the structural interactions are further explored using fully periodic density functional theory computations. Although uranyl is predicted to only weakly adsorb to the (001) and (100) clean surfaces, there should be significantly stronger interactions with the (203/101) surface or at hydroxyl vacancies, both prevalent under groundwater conditions. The uranyl surface complex is typically found to include four equatorially coordinated hydroxyl ligands, forming an inner-sphere sorbate by direct interaction of a uranyl oxygen with surface calcium ions in both the (001) and (203/101) cases. In contrast, on the (100) surface, uranyl is sorbed with its axis more parallel to the surface plane. The EXAFS data are largely consistent with a surface structural layer or film similar to calcium uranate, but also show distinct uranyl characteristics, with the uranyl ion exhibiting the classic dioxygenyl oxygens at 1.8 Å and between four and five equatorial oxygen atoms at distances between 2.28 and 2.35 Å from the central U absorber. These experimental data are wholly consistent with the adsorbate configuration predicted by the computational models. These findings suggest that, under the strongly alkaline conditions of a cementitious backfill engineered barrier, there would be significant uptake of uranyl by portlandite to inhibit the mobility of U(VI) from the near field of a geological disposal facility.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comparing the cooling effectiveness of operationalisable urban surface combination scenarios for summer heat mitigation

Extreme summer heat in cities exacerbates the vulnerability of urban communities to heatwaves. Vegetative and reflective urban surfaces can help reduce urban heat. This study investigated the impacts of urban trees, green roofs and cool roofs on heat mitigation during average and extreme summer conditions in temperate oceanic Melbourne, Australia. We simulated the city climate using ‘The Air Pollution Model’ (TAPM) at a 1 km spatial resolution over 10 years, which according to our review of the literature, was the most prolonged period for simulation in Melbourne. During a widespread heatwave event, some of the tested scenarios with combined surface parameters could reduce the extreme values of the energy budget components- sensible heat, latent heat, and storage heat fluxes up to seasonal averages compared to the existing situation for Melbourne (control). The scenario with the highest (reasonable maximum) ground-level vegetation, green roofs, and cool roofs could reduce air temperatures up to 2.4 °C. The simulations suggest that a combined strategy with vegetative and high-albedo surfaces will deliver higher effectiveness with maximum cooling benefits and cost-effectiveness than individual strategies in cities. These results suggest the importance of collaborative strategic planning of urban surfaces to make cities healthier, sustainable, and liveable.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Direct Geologic Constraints on the Timing of Late Holocene Ice Thickening in the Amundsen Sea Embayment, Antarctica

Abstract Constraining past West Antarctic Ice Sheet (WAIS) change helps validate numerical models simulating future ice sheet dynamics. Following rapid deglaciation during the mid‐Holocene, ice near Thwaites Glacier was ∼35 m thinner than present; however, the timing of ice regrowth to its present configuration remains unknown. To fill this knowledge gap, we present cosmogenic nuclide exposure ages of cobbles from the surface of a moraine situated between Thwaites and Pope glaciers. We infer that the moraine formed and stabilized in the Late Holocene (∼1.4 ka) when a small glacier thickened. We also present a novel reconstruction of WAIS volume constrained by sea‐level data, which demonstrates that moraine formation coincided with a large‐scale WAIS readvance. Our new geologic constraints will help inform models of the solid Earth response to surface mass loading, improving our understanding of ice sheet dynamics in a vulnerable part of WAIS.

Nichols, Keir A. [Imperial College London London U↗
DOE OSTI2023

In-situ transmission electron microscopy investigation on surface oxides thermal stability of niobium

Niobium is commonly used for superconducting quantum systems as readout resonators, capacitors, and interconnects. Structural defects at the Nb/Si and air/Nb interface may be a major source of two-level systems (TLS), which are detrimental to the device's coherence time. Thus, identifying and understanding the microscopic origin of possible TLS in Nb-based devices and their relationship to processing is key to superconducting qubit performance improvement. Here this work studied the structure and thermal stability of surface oxide on physical vapor deposited Nb films on Si wafers, using aberration-corrected (scanning) transmission electron microscopy and spectroscopy. Here, all Nb films exhibit columnar growth with strong [110] textures. After in-situ heating of the heterostructure at 360 °C inside the microscope, the initial amorphous niobium surface oxides decompose into face-centered cubic Nb nanograins in the amorphous Nb-O matrix, which may reduce microwave dissipation. Despite changes in the microstructure and chemistry of the niobium oxide surface layer due to heat treatment, the interface between the Nb and the surface oxide layer remains almost unchanged. Our comprehensive study of the Nb surface oxide decomposition mechanism may guide future superconducting qubit device optimization through interfacial scattering center and TLS minimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Public water supply infrastructure extensification and diversification in surface waters is insufficient to meet future demands in Texas

The data were developed to evaluate the capacity of existing and potential new surface water supply infrastructure to meet projected public water demands across districts in Texas under multiple future socioeconomic and climate scenarios. The database integrates hydrologic, water quality, infrastructure, energy, cost, demographic, and demand-projection information for candidate surface water supply locations. Candidate sites include stream reaches, waterbodies, reservoir surplus locations, and potential new reservoir sites. Water availability is characterized using historical and projected flow conditions, while site suitability is evaluated using five indicators: Water Availability Index (WAI), Water Quality Index (WQI), Energy Requirement Index (ERI), Water Treatment Cost (WTC), and Water Infrastructure Cost (WIC). The datasets include statewide candidate-site information, district-level demand projections under Shared Socioeconomic Pathways (SSPs), runoff-based allocation constraints, climate-stress metrics, and optimization outputs evaluating alternative infrastructure planning strategies. Optimization results compare Business-as-Usual (BAU) and All Surface Water (AllSW) demand-management approaches under both scaled and fixed cost-cap strategies. Associated validation datasets provide district-level feasibility assessments, infrastructure selection outcomes, cost-cap utilization, demand satisfaction metrics, and constraint diagnostics. Additional datasets quantify projected changes in storage and flow conditions as well as water availability stress for both existing and newly selected intake locations under the SSP5 scenario for mid-century and late-century climate conditions. Together, these datasets support assessment of the extent to which surface-water infrastructure expansion and diversification strategies can satisfy future public water demands while accounting for hydrologic, economic, and planning constraints across Texas. Dataset(s) Description Dataset_preoptimization.xlsx Comprehensive pre-optimization dataset containing candidate water-supply sites and associated hydrologic, water-quality, infrastructure, climate, demographic, runoff, and demand-projection variables used as inputs to the optimization analyses. Includes variable descriptions and the full statewide candidate-site database. District_level_site_selection.zip - Compressed archive containing all SSP-specific district-level optimization result files MESIO_ssp1_results.xlsx District-level site selection results for SSP1 (MESIO). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. MESID_ssp2_results.xlsx District-level site selection results for SSP2 (MESID). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. LCMRD_ssp3_results.xlsx District-level site selection results for SSP3 (LCMRD). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. IRDev-Low_ssp4l_results.xlsx District-level site selection results for SSP4-Low (IRDev-Low). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. IRDev-High_ssp4h_results.xlsx District-level site selection results for SSP4-High (IRDev-High). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. RSIM_ssp5_results.xlsx District-level site selection results for SSP5 (RSIM). Includes variable descriptions, BAU and AllSW site-selection results under scaled and fixed cost strategies, and district-level validation diagnostics. tx_hydrological_stress.xlsx Hydrological stress dataset for existing and newly selected intake locations. Includes projected mid-century and late-century changes, gain/loss classifications, planning strategy information, and accompanying variable descriptions. Also includes water-stress metrics derived from historical and projected low-flow conditions.

Okoye, Perpetua I. (ORCID:0000000215545033)↗
DOE OSTI2025

Role of Metal Cocatalysts in the Photocatalytic Production of Hydrogen from Water Revisited

The use of photocatalysts to promote the production of molecular hydrogen from water, following the so-called water splitting reaction, continues to be a promising route for the green production of fuels. The molecular basis of this photocatalysis is the photoexcitation of electrons from the valence band of semiconductors to their conduction band, from which they can be transferred to chemical reactants, protons in the case of water, to promote a reduction reaction. The mechanism by which such a process takes place has been studied extensively using titanium oxide, a simple material that fulfills most requirements for water splitting. However, photocatalysis with TiO 2 tends to be highly inefficient; a cocatalyst, commonly a late transition metal (Au, Pt) in nanoparticle form, needs to be added to facilitate the production of H 2 . The metal is widely believed to help with the scavenging of the excited electrons from the conduction band of the semiconductor in order to prevent their recombination with the accompanying hole formed in the valence band, a step that cancels the initial photon absorption and competes with the photolytic chemical reduction. Here we review and analyze the molecular basis for that mechanism and argue for an alternative explanation, that the role of the metal is to help with the recombination of the atomic hydrogen atoms produced by proton reduction on the semiconductor surface instead. First, we summarize what is known about the electronic structure of these photocatalysts and how the electronic levels need to line up for the reduction of protons in water to be feasible. Next, we review the current understanding of the dynamics of the steps associated with the absorption of photons, the de-excitation via electron–hole pair recombination and fluorescence decay, and the electronic transitions that lead to proton reduction, and contrast those with the rates of the chemical steps required to produce molecular hydrogen. The following section addresses the changes introduced by the addition of the metal cocatalyst, comparatively evaluating its role as either an electron scavenger or a promoter of the recombination of hydrogen atoms. A discussion of the viable chemical mechanisms for the latter pathway is included. Finally, we briefly mention other associated aspects of this photocatalysis, including the possible promotion of H 2 production with visible light via resonant excitation of the surface plasmon of Au nanoparticles, the use of single-metal (Au, Pt) atom catalysts and of yolk–shell nanostructures, and the reduction of organic molecules. We end with a brief personal perspective on the possible generality of the concepts introduced in this Critical Review.

08 HYDROGEN↗
DOE OSTI2025

Pan-Pacific low-frequency modes of sea level and climate variability

Tide gauges provide a long observational record that can inform the nature of satellite-era basin-scale sea level trends. However, common signals must be extracted from geographically sparse records. Here, by applying low-frequency component analysis (LFCA) to tide gauge records and surface climate reconstructions, we isolate three coherent modes of Pacific Ocean variability that we ascribe to: a secular, greenhouse gas–driven climate change (LFC1); a nonlinear mode of variability with a reversal around 1980, potentially linked to aerosols (LFC2); and the Interdecadal Pacific Oscillation (LFC3). Although sea level trend patterns reflect the superimposed contribution of all modes, satellite-era trends are dominated by an increasing phase of LFC2: They are thus potentially unrepresentative of both longer-term historical patterns and those expected in the future.

Science & Technology - Other Topics↗
DOE OSTI2026

Estimating Fine-Resolution Shortwave Broadband Albedo of Croplands from Harmonized Landsat and Sentinel-2 Data

Altered surface albedo due to land-cover conversions and management is a significant driver of global climate change. Albedo can be directly measured at ground stations, and remote sensing data can be used to scale-up albedo values to regional and global levels. Some previous studies have retrieved fine-resolution (10–30 m) instantaneous albedo and coarse-resolution (500–1000 m) daily mean albedo from remote sensing data, but they all required the input of Moderate Resolution Imaging Spectroradiometer (MODIS) albedo information at 500-m resolution, and none have assembled both instantaneous and daily albedo based exclusively on fine-resolution satellite data. Here, to address this issue, we compiled 387 instantaneous and 346 daily albedo records using field net radiometer measurements from the bioenergy croplands at the W. K. Kellogg Biological Station in southwest Michigan. We then connected these albedo records with a suite of variables derived from harmonized Landsat and Sentinel-2 data through two machine learning algorithms (random forest regression and extreme gradient boosting) to retrieve clear-sky instantaneous and daily shortwave broadband albedo. The performance statistics indicate reasonable accuracy of model results [root-mean-square error (RMSE)] around or below 0.03 except for snow-covered surfaces), suggesting that the retrieval of both instantaneous and daily albedo based exclusively on fine-resolution satellite data is promising. To facilitate the use of fine-resolution albedo products at the global level, future efforts need to include more albedo records of diverse surface cover types, as well as to accurately model daily albedo for cloudy days to address the “clear-sky bias.”

Harmonized Landsat and Sentinel-2↗
DOE OSTI2022

Dry Season Transpiration and Soil Water Dynamics in the Central Amazon

With current observations and future projections of more intense and frequent droughts in the tropics, understanding the impact that extensive dry periods may have on tree and ecosystem-level transpiration and concurrent carbon uptake has become increasingly important. Here, we investigate paired soil and tree water extraction dynamics in an old-growth upland forest in central Amazonia during the 2018 dry season. Tree water use was assessed via radial patterns of sap flow in eight dominant canopy trees, each a different species with a range in diameter, height, and wood density. Paired multi-sensor soil moisture probes used to quantify volumetric water content dynamics and soil water extraction within the upper 100 cm were installed adjacent to six of those trees. To link depth-specific water extraction patterns to root distribution, fine root biomass was assessed through the soil profile to 235 cm. To scale tree water use to the plot level (stand transpiration), basal area was measured for all trees within a 5 m radius around each soil moisture probe. The sensitivity of tree transpiration to reduced precipitation varied by tree, with some increasing and some decreasing in water use during the dry period. Tree-level water use scaled with sapwood area, from 11 to 190 L per day. Stand level water use, based on multiple plots encompassing sap flow and adjacent trees, varied from ∼1.7 to 3.3 mm per day, increasing linearly with plot basal area. Soil water extraction was dependent on root biomass, which was dense at the surface (i.e., 45% in the upper 5 cm) and declined dramatically with depth. As the dry season progressed and the upper soil dried, soil water extraction shifted to deeper levels and model projections suggest that much of the water used during the month-long dry-down could be extracted from the upper 2–3 m. Results indicate variation in rates of soil water extraction across the research area and, temporally, through the soil profile. These results provide key information on whole-tree contributions to transpiration by canopy trees as water availability changes. In addition, information on simultaneous stand level dynamics of soil water extraction that can inform mechanistic models that project tropical forest response to drought.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Topological electronic structure of YbMg 2 Bi 2 and CaMg 2 Bi 2

Zintl compounds have been extensively studied for their outstanding thermoelectric properties, but their electronic structure remains largely unexplored. Here, we present a detailed investigation of the electronic structure of the isostructural thermopower materials YbMg 2 Bi 2 and CaMg 2 Bi 2 using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT). The ARPES results show a significantly smaller Fermi surface and Fermi velocity in CaMg 2 Bi 2 than in YbMg 2 Bi 2 . Our ARPES results also reveal that in the case of YbMg 2 Bi 2 , Yb- 4 f states reside well below the Fermi level and likely have a negligible impact on transport properties. To properly model the position of 4f-states, as well as the overall electronic structure, a Hubbard U at the Yb sites and spin-orbit coupling (SOC) have to be included in the DFT calculations. The theoretical results reveal that both materials belong to a Z 2 topological class and host topological surface states around EF. Due to the intrinsic hole doping, the topological states reside above the Fermi level, inaccessible by ARPES. Our results also suggest that in addition to SOC, vacancies and the resulting hole doping play an important role in the transport properties of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Si-based materials for lithium-ion batteries II. Surface-modified Si/C/polyethylene glycol powder

X-ray photoelectron spectroscopy was used to analyze Si/C/polyethylene glycol powder obtained from Paraclete Energy, Inc. The spectra were obtained using incident monochromatic Al K α radiation at 1486.6 eV (0.834 01 nm). An initial survey spectrum together with O 1s, C 1s, and Si 2p are presented. A final survey spectrum was collected to ascertain the amount of beam-induced damage, which appears to be minimal. Finally, the spectra indicate the principal core level photoelectron and Auger electron signals, with only minor calcium and nitrogen signal, and show the expected silicon-carbon species related to the surface modification process in addition to oxidized carbon and silicon due to atmospheric exposure.

25 ENERGY STORAGE↗