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At least 1,657 records · Page 92

First principles molecular dynamics maps out complete mineral surface acidity landscape

In “Interfacial structures and acidity constants (pKa) of goethite from first principles molecular dynamics simulations,” authors Y. Zhang, X. Lui, J. Cheng, and X. Lu apply First Principles molecular dynamics (FPMD, also called Density Functional Theory MD, DFT/MD, or ab initio MD, AIMD), to evaluable the complete set of acidity constants (pK a ) of the hydroxyl groups on the most prominent goethite crystal facets. The pK a of these OH and OH$^+_2$ groups are compared with available data from the multisite complexation (MUSIC) model traditionally used to estimate pK a on mineral surfaces. The authors have presented eloquent rationale for the importance and implications of understanding goethite acidity constants in room temperature geochemistry settings. In this paper, I focus on the computational aspects, the strengths of FPMD, and its possibilities.

58 GEOSCIENCES↗

Anomalous wind estimates from the Seasat scatterometer

The Seasat-A Satellite Scatterometer (SASS) measured the radar backscatter intensity from the sea surface using a four-beam microwave antenna. Estimates of wind speed and direction derived from these data agree well with surface measurements made during the Joint Air-Sea Interaction experiment, but there are occasions (3 out of 23 satellite passes) when the results are anomalous. One such occasion when the satellite measurements differed substantially from those at the surface of the sea has been studied, and it has been concluded that the interpretation of the SASS measurements may have been vitiated by a mid-level convective system deep enough to produce thunderstorms and lightning.

Guymer, T. H.↗

Humidity profiles over the ocean

The variabilities of atmospheric humidity profile over oceans from daily to interannual time scales were examined using 9 years of daily and semidaily radiosonde soundings at island stations extending from the Arctic to the South Pacific. The relative humidity profiles were found to have considerable temporal and geographic variabilities, contrary to the prevalent assumption. Principal component analysis on the profiles of specific humidity were used to examine the applicability of a relation between the surface-level humidity and the integrated water vapor; this relation has been used to estimate large-scale evaporation from satellite data. The first principal component was found to correlate almost perfectly with the integrated water vapor. The fractional variance represented by this mode increases with increasing period. It reaches approximately 90 percent at two weeks and decreases sharply, below one week, down to approximately 60 percent at the daily period. At low frequencies, the integrated water vapor appeared to be an adequate estimator of the humidity profile and the surface-level humidity. At periods shorter than a week, more than one independent estimator is needed.

Liu, W. T.↗

The electrical conductivity of the upper mantle as estimated from satellite magnetic field data

The electrical conductivity of the upper mantle is estimated from low-latitude magnetic field variations caused by large fluctuations in the equatorial ring current. The data base is derived from magnetic field magnitude data measured by satellites OGO 2, 4, and 6, which offer better global coverage than land-based observatories. The procedures of analysis consist of: (1) separation of the disturbance field into internal and external parts relative to the surface of the earth, (2) estimation of an electromagnetic response function Q(omega) which relates the internally generated magnetic field variations to the external variations due to the ring current, and (3) interpretation of the estimated response function using theoretical response functions for assumed conductivity profiles. Special consideration is given to possible oceanic and ionospheric effects. Best estimates of the geomagnetic response function Q(omega) for 0.2 to 2.0 cpd indicate an upper mantle conductivity of the order of 0.01 S/m.

Didwall, E. M.↗

Importance of Site Diversity and Connectivity in Electrochemical CO Reduction on Cu

Electrochemical CO 2 reduction on Cu is a promising approach to produce value-added chemicals using renewable feedstocks, yet various Cu preparations have led to differences in activity and selectivity toward single and multicarbon products. Here, we find, surprisingly, that the effective catalytic activity toward ethylene improves when there is a larger fraction of less active sites acting as reservoirs of *CO on the surface of Cu nanoparticle electrocatalysts. In an adaptation of chemical transient kinetics to electrocatalysis, we measure the dynamic response of a gas diffusion electrode (GDE) cell when the feed gas is abruptly switched between Ar (inert) and CO. When switching from Ar to CO, CO reduction (COR) begins promptly, but when switching from CO to Ar, COR can be maintained for several seconds (delay time) despite the absence of the CO reactant in the gas phase. A three-site microkinetic model captures the observed dynamic behavior and shows that Cu catalysts exhibiting delay times have a less active *CO reservoir that exhibits fast diffusion to active sites. The observed delay times and the estimated *CO reservoir sizes are affected by catalyst preparation, applied potential, and microenvironment (electrolyte cation identity, electrolyte pH, and CO partial pressure). Notably, we estimate that the *CO reservoir surface coverage can be as high as 88 ± 7% on oxide-derived Cu (OD-Cu) at high overpotentials (–1.52 V vs SHE) and this increases in reservoir coverage coincide with increased turnover frequencies to ethylene. We also estimate that *CO can travel substantial distances (up to 10s of nm) prior to desorption or reaction. It appears that active C–C coupling sites by themselves do not control selectivity to C 2+ products in electrochemical COR; the supply of CO to those sites is also a crucial factor. More generally, the overall activity of Cu electrocatalysts cannot be approximated from linear combinations of individual site activities. Future designs must consider the diversity of the catalyst network and account for intersite transportation pathways.

30 DIRECT ENERGY CONVERSION↗

Using Remotely-Sensed Estimates of Soil Moisture to Infer Soil Texture and Hydraulic Properties across a Semi-arid Watershed

Near-surface soil moisture is a critical component of land surface energy and water balance studies encompassing a wide range of disciplines. However, the processes of infiltration, runoff, and evapotranspiration in the vadose zone of the soil are not easy to quantify or predict because of the difficulty in accurately representing soil texture and hydraulic properties in land surface models. This study approaches the problem of parameterizing soils from a unique perspective based on components originally developed for operational estimation of soil moisture for mobility assessments. Estimates of near-surface soil moisture derived from passive (L-band) microwave remote sensing were acquired on six dates during the Monsoon '90 experiment in southeastern Arizona, and used to calibrate hydraulic properties in an offline land surface model and infer information on the soil conditions of the region. Specifically, a robust parameter estimation tool (PEST) was used to calibrate the Noah land surface model and run at very high spatial resolution across the Walnut Gulch Experimental Watershed. Errors in simulated versus observed soil moisture were minimized by adjusting the soil texture, which in turn controls the hydraulic properties through the use of pedotransfer functions. By estimating a continuous range of widely applicable soil properties such as sand, silt, and clay percentages rather than applying rigid soil texture classes, lookup tables, or large parameter sets as in previous studies, the physical accuracy and consistency of the resulting soils could then be assessed. In addition, the sensitivity of this calibration method to the number and timing of microwave retrievals is determined in relation to the temporal patterns in precipitation and soil drying. The resultant soil properties were applied to an extended time period demonstrating the improvement in simulated soil moisture over that using default or county-level soil parameters. The methodology is also applied to an independent case at Walnut Gulch using a new soil moisture product from active (C-band) radar imagery with much lower spatial and temporal resolution. Overall, results demonstrate the potential to gain physically meaningful soils information using simple parameter estimation with few but appropriately timed remote sensing retrievals.

Santanello, Joseph A.↗

On the transferability of residence time distributions in two 10-km long river sections with similar hydromorphic units

Quantifying hydrologic exchange fluxes (HEFs) at the stream-groundwater interface and their residence time distributions (RTDs) in the subsurface are important for managing the water quality and ecosystem health in dynamic river corridors. However, direct simulating high-spatial resolution HEFs and RTDs can be time-consuming, especially for watershed-scale modeling. Efficient surrogate models linking RTDs to hydromorphic units (HUs) can be alternatives for simulating RTDs in large-scale models. A common concern of these surrogate models, though, is the transferability of the relationship between the RTDs and HUs from one river corridor to another. To address this issue, this work evaluates the HEFs and resulting RTD-HU relationships for two 10-km long river corridors along the Columbia River leveraging a one-way coupled three-dimensional transient surface-subsurface water transport modeling framework we previously developed. Applying such a framework at the two river corridors with similar HUs allows for quantitative comparisons of HEFs and RTDs using both statistical tests and machine learning classification models. Finally, our comparison shows that the similarity and transferability of the RTD-HU relationship is very low for the two investigated river sections, which suggests that devising a general algorithm to estimate RTDs based solely on surface water hydrodynamics and short-distance river channel topography data, as well as HU classification, might be nearly impossible.

54 ENVIRONMENTAL SCIENCES↗

Characterizing the localization of organic C on mineral surfaces: a correlative microscopy/spectroscopy approach

It is estimated that organic carbon (OC) in soils exceeds the amount of OC in atmosphere and in vegetation pools combined.1 Given the current changes in climate and increasing temperatures in the environment, the fraction of OC sequestered in soils and sediments is more sensitive to decomposition and release as CO 2 in the atmosphere. Evidence implies that sorption and association of dissolved OC with inorganic soil components, i.e., soil minerals, is a key mechanism that contributes to stabilization and retention of OC in soil environment. Studies have shown a direct correlation between sorption of dissolved OC and soil mineral surface properties and their surface area. In addition, properties of organic compounds such as chemical structure and functional groups play a significant role in interaction of dissolved organic species with mineral surfaces. Association of OC with minerals via ligand exchange reactions, polyvalent tertiary bonding, or complexation with metal ions, is found to be preferential and dependent on the organic compounds’ functional groups.

54 ENVIRONMENTAL SCIENCES↗

Using the TIMS to estimate evapotranspiration from a forest

The main goals were: (1) to characterize the evapotranspiration (Et) of two forested watersheds using direct measurement techniques, and (2) to evaluate if remotely sensed surface temperatures could be used to estimate Et from the same watersheds. Two independent approaches for estimating the Et from watersheds were used. The first was derived using the Penman-Monteith Equation. This model requires the direct measurement of the microclimate of the site as well as biological measurements, i.e., stomatal conductance to water vapor and the leaf area of the stand. The primary limitation of this approach is that the measurement of stomatal conductance is time consuming, and in large trees, access to the foliage is difficult so the sample must be limited to the small number of trees. In the study, the sample was limited to the trees which could be measured from a single tower in each stand.

Teskey, Robert↗

Evaluation of SAGE II and Balloon-Borne Stratospheric Aerosol Measurements: Evaluation of Aerosol Measurements from SAGE II, HALOE, and Balloonborne Optical Particle Counters

Stratospheric aerosol measurements from the University of Wyoming balloonborne optical particle counters (OPCs), the Stratospheric Aerosol and Gas Experiment (SAGE) II, and the Halogen Occultation Experiment (HALOE) were compared in the period 1982-2000, when measurements were available. The OPCs measure aerosol size distributions, and HALOE multiwavelength (2.45-5.26 micrometers) extinction measurements can be used to retrieve aerosol size distributions. Aerosol extinctions at the SAGE II wavelengths (0.386-1.02 micrometers) were computed from these size distributions and compared to SAGE II measurements. In addition, surface areas derived from all three experiments were compared. While the overall impression from these results is encouraging, the agreement can change with latitude, altitude, time, and parameter. In the broadest sense, these comparisons fall into two categories: high aerosol loading (volcanic periods) and low aerosol loading (background periods and altitudes above 25 km). When the aerosol amount was low, SAGE II and HALOE extinctions were higher than the OPC estimates, while the SAGE II surface areas were lower than HALOE and the OPCS. Under high loading conditions all three instruments mutually agree to within 50%.

Hervig, Mark↗

Modified Hitschfeld-Bordan Equations for Attenuation-Corrected Radar Rain Reflectivity: Application to Nonuniform Beamfilling at Off-Nadir Incidence

As shown by Takahashi et al., multiple path attenuation estimates over the field of view of an airborne or spaceborne weather radar are feasible for off-nadir incidence angles. This follows from the fact that the surface reference technique, which provides path attenuation estimates, can be applied to each radar range gate that intersects the surface. This study builds on this result by showing that three of the modified Hitschfeld-Bordan estimates for the attenuation-corrected radar reflectivity factor can be generalized to the case where multiple path attenuation estimates are available, thereby providing a correction to the effects of nonuniform beamfilling. A simple simulation is presented showing some strengths and weaknesses of the approach.

nonuniform beamfilling↗

Percheron Power Archimedes Screw Turbine Analysis (Abstract)

The development of the Percheron Power (Percheron) composite Archimedes screw turbine (AST) is based upon employing newly developed theoretical mathematical models for optimizing the water volume carried through the AST for a given diameter, combined with minimizing efficiency losses due to bypass flow and friction. The key feasibility issues associated with producing the composite blades will be to understand the strength, fatigue, and wear performance of the AST blades and associated components, and how these factors change along the length of the turbine. To get to this understanding of material property requirements, Percheron needs free-surface computational fluid dynamics (CFD) models of the AST designs and to perform interactive modeling between the turbine blade optimization and component design based on finite element method stress analysis (FEA). The workscope and analyses requested by Percheron in the Small Business Voucher (SBV) program are well aligned with PNNL capability and recent work experience in performing CFD and FEA analysis for hydropower and marine energy turbines. The CFD analysis will provide estimates of power, efficiency, and surface forces on the blades. The forces on the blade will be transferred to the FEA analysis that will be used to evaluate the material stresses. The CFD and FEA analyses will be repeated for different AST designs provided to PNNL by Percheron. The work conducted in this SBV project will complement the existing Percheron FOA project by providing better defined parameters for design and material selection for the turbine unit prior to manufacture of initial test units.

42 ENGINEERING↗

Assessment of Global Annual Atmospheric Energy Balance from Satellite Observations

Global atmospheric energy balance is one of the fundamental processes for the earth's climate system. This study uses currently available satellite data sets of radiative energy at the top of atmosphere (TOA) and surface and latent and sensible heat over oceans for the year 2000 to assess the global annual energy budget. Over land, surface radiation data are used to constrain assimilated results and to force the radiation, turbulent heat, and heat storage into balance due to a lack of observation-based turbulent heat flux estimations. Global annual means of the TOA net radiation obtained from both direct measurements and calculations are close to zero. The net radiative energy fluxes into the surface and the surface latent heat transported into the atmosphere are about 113 and 86 Watts per square meter, respectively. The estimated atmospheric and surface heat imbalances are about -8 ~ 9 Watts per square meter, values that are within the uncertainties of surface radiation and sea surface turbulent flux estimates and likely systematic biases in the analyzed observations. The potential significant additional absorption of solar radiation within the atmosphere suggested by previous studies does not appear to be required to balance the energy budget the spurious heat imbalances in the current data are much smaller (about half) than those obtained previously and debated at about a decade ago. Progress in surface radiation and oceanic turbulent heat flux estimations from satellite measurements significantly reduces the bias errors in the observed global energy budgets of the climate system.

Lin, Bing↗

Spectral Effects in Albedo and Rearside Irradiance Measurement for Bifacial Performance Estimation

We investigate the impact of spectral dependence of ground surface reflectivity on albedo and rearside irradiance measurements necessary for bifacial photovoltaic (PV) module performance estimation and monitoring. Because PV modules are spectrally selective, albedo and irradiance measurements performed with common irradiance sensors may require spectral mismatch corrections when used for performance prediction. We investigate via simulation the differences in spectrally responsive albedo measured with thermopile pyranometers and crystalline silicon PV reference cells in comparison to a typical crystalline-silicon bifacial PV module. Simulations are performed for nine different representative ground surface materials using simulated solar spectra together with spectral reflectivity data distributed with the SMARTS simulation software. For the materials considered, the results show that albedo spectral mismatch relative to the bifacial module is distributed over a range of ±9.2% for thermopile pyranometers versus only ±3.7% for a typical PV reference cell. We consider the impact of this spectrally-responsive albedo mismatch on bifacial PV module rearside irradiance measurements. Using synthesized rearside spectral irradiance distributions, we find that for the nine different ground surface materials the predicted rearside irradiance measurement deviates from the effective irradiance observed by the PV module by on the order of 16.5 W/m 2 for the pyranometer and 3.6 W/m 2 for the PV reference cell. We discuss the implications for bifacial albedo and irradiance measurement.

41 EE - Solar Energy Technologies Office (EE-4S)↗

CHESS 2025: Crown polygons and extracted reflectance for field sampling sites

This dataset contains (1) crown polygons for each tree, meadow, and shrub site sampled in the 2025 Colorado Headwaters Ecological Spectroscopy Study (CHESS) campaign (in geojson format, .geojson) and (2) extracted reflectance, uncertainty, and shade estimates for each crown polygon from the 2018 National Ecological Observatory Network (NEON) and 2025 CHESS campaigns. (in CSV format, .csv). Additional metadata are provided in a data dictionary describing column names and definitions (dd.csv), and in a file-level metadata file (flmd.csv). Crown polygons were manually delineated for each site in the 2025 campaign using a combination of field-collected GPS data (doi:10.15485/3022418), RGB (red, green, blue) and false color reflectance mosaics (doi:10.15485/3013535), and LiDAR-derived (Light Detection and Ranging) canopy height (CHM) and digital surface (DSM) models (DOI and citation to be added upon publication). Where there was misalignment between the spectrometer- and LiDAR-derived data products, polygons prioritized alignment with the spectrometer-derived data products. Polygons were delineated conservatively to only select pixels representative of vegetation samples collected in the field. Crown polygons for 2018 are published at (doi:10.15485/1618130) and were developed using the same protocol. For each polygon, all pixels from all flightlines were extracted where the pixel centroid was contained within the polygon. For each pixel, we extracted the surface reflectance, uncertainty, and shade estimates. Details on the extracted datasets are available at (doi:10.15485/3013527, doi:10.15485/3013535). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgment: This research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (80NM0018D0004) and was funded by EMIT Extended Mission Phase E Science.

2018 NEON and 2025 CHESS Campaigns↗

Assimilation of Freeze - Thaw Observations into the NASA Catchment Land Surface Model

The land surface freeze-thaw (F-T) state plays a key role in the hydrological and carbon cycles and thus affects water and energy exchanges and vegetation productivity at the land surface. In this study, we developed an F-T assimilation algorithm for the NASA Goddard Earth Observing System, version 5 (GEOS-5) modeling and assimilation framework. The algorithm includes a newly developed observation operator that diagnoses the landscape F-T state in the GEOS-5 Catchment land surface model. The F-T analysis is a rule-based approach that adjusts Catchment model state variables in response to binary F-T observations, while also considering forecast and observation errors. A regional observing system simulation experiment was conducted using synthetically generated F-T observations. The assimilation of perfect (error-free) F-T observations reduced the root-mean-square errors (RMSE) of surface temperature and soil temperature by 0.206 C and 0.061 C, respectively, when compared to model estimates (equivalent to a relative RMSE reduction of 6.7 percent and 3.1 percent, respectively). For a maximum classification error (CEmax) of 10 percent in the synthetic F-T observations, the F-T assimilation reduced the RMSE of surface temperature and soil temperature by 0.178 C and 0.036 C, respectively. For CEmax=20 percent, the F-T assimilation still reduces the RMSE of model surface temperature estimates by 0.149 C but yields no improvement over the model soil temperature estimates. The F-T assimilation scheme is being developed to exploit planned operational F-T products from the NASA Soil Moisture Active Passive (SMAP) mission.

GEOS5↗

Color rendering of color camera data

Conditions under which a computational procedure can be applied to arbitrary camera sensors to permit estimation of the human photoreceptor response are considered. The adopted procedures recover the effective surface reflectance at the time of measurement, and the reflectance estimates depend not only on the surface, but upon the viewing geometry. The present method for color rendering assumes that the observer's state of adaptation at the time of viewing the original and the rendered images is the same. The analysis aids in specifying which classes of surfaces are required to be accurately rendered, and for which surfaces some error can be tolerated.

Wandell, Brian A.↗

Attitude angle effects on Nimbus-7 Scanning Multichannel Microwave Radiometer radiances and geophysical parameter retrievals

The attitude of the Nimbus-7 spacecraft has varied significantly over its lifetime. A summary of the orbital and long-term behavior of the attitude angles and the effects of attitude variations on Scanning Multichannel Microwave Radiometer (SMMR) brightness temperatures is presented. One of the principal effects of these variations is to change the incident angle at which the SMMR views the Earth's surface. The brightness temperatures depend upon the incident angle sensitivities of both the ocean surface emissivity and the atmospheric path length. Ocean surface emissivity is quite sensitive to incident angle variation near the SMMR incident angle, which is about 50 degrees. This sensitivity was estimated theoretically for a smooth ocean surface and no atmosphere. A 1-degree increase in the angle of incidence produces a 2.9 C increase in the retrieved sea surface temperature and a 5.7 m/sec decrease in retrieved sea surface wind speed. An incident angle correction is applied to the SMMR radiances before using them in the geophysical parameter retrieval algorithms. The corrected retrieval data is compared with data obtained without applying the correction.

Macmillan, Daniel S.↗