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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A transient site balance model for atomic layer etching

We present a transient site balance model of plasma-assisted atomic layer etching of silicon (Si) with alternating exposure to chlorine gas (Cl 2 ) and argon ions (Ar + ). Molecular dynamics (MD) simulation results are used to provide parameters for the model. The model couples the dynamics of a top monolayer surface region ('top layer') and a perfectly mixed subsurface region ('mixed layer'). The differential equations describing the rates of change of the Cl coverage in the two layers are transient mass balances. Model predictions include Cl coverages and rates of etching of various species from the surface as a function of Cl 2 or Ar + fluence. The simplified phenomenological model reproduces the MD simulation results well over a range of conditions. Comparing model predictions directly to experimental optical emission spectroscopy data, as reported in a previous paper, provides further evidence of the accuracy of the model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2001

Investigation of Nitride Morphology After Self-Aligned Contact Etch

Self-Aligned Contact (SAC) etch has emerged as a key enabling technology for the fabrication of very large-scale memory devices. However, this is also a very challenging technology to implement from an etch viewpoint. The issues that arise range from poor oxide etch selectivity to nitride to problems with post etch nitride surface morphology. Unfortunately, the mechanisms that drive nitride loss and surface behavior remain poorly understood. Using a simple langmuir site balance model, SAC nitride etch simulations have been performed and compared to actual etched results. This approach permits the study of various etch mechanisms that may play a role in determining nitride loss and surface morphology. Particle trajectories and fluxes are computed using Monte-Carlo techniques and initial data obtained from double Langmuir probe measurements. Etched surface advancement is implemented using a shock tracking algorithm. Sticking coefficients and etch yields are adjusted to obtain the best agreement between actual etched results and simulated profiles.

Hwang, Helen H.↗
DOE OSTI2024

The Water Balance Representation in Urban‐PLUMBER Land Surface Models

Abstract Urban Land Surface Models (ULSMs) simulate energy and water exchanges between the urban surface and atmosphere. However, earlier systematic ULSM comparison projects assessed the energy balance but ignored the water balance, which is coupled to the energy balance. Here, we analyze the water balance representation in 19 ULSMs participating in the Urban‐PLUMBER project using results for 20 sites spread across a range of climates and urban form characteristics. As observations for most water fluxes are unavailable, we examine the water balance closure, flux timing, and magnitude with a score derived from seven indicators expecting better scoring models to capture the latent heat flux more accurately. We find that the water budget is only closed in 57% of the model‐site combinations assuming closure when annual total incoming fluxes (precipitation and irrigation) fluxes are within 3% of the outgoing (all other) fluxes. Results show the timing is better captured than magnitude. No ULSM has passed all water balance indicators for any site. Models passing more indicators do not capture the latent heat flux more accurately refuting our hypothesis. While output reporting inconsistencies may have negatively affected model performance, our results indicate models could be improved by explicitly verifying water balance closure and revising runoff parameterizations. By expanding ULSM evaluation to the water balance and related to latent heat flux performance, we demonstrate the benefits of evaluating processes with direct feedback mechanisms to the processes of interest.

Jongen, H. J.↗
NASA NTRS1998

Modeling Climate-Biosphere Interactions in the Boreal Forest

The overall goal of this BOREAS Program was to develop, test, and apply a model of the carbon balance of boreal forest sites with a significant groundcover component (moss or lichen). The basic question addressed with this model was: What is the sensitivity of the boreal forest carbon balance to weather variability? More specifically: What are the differences in the sensitivities of carbon gains (photosynthesis) and carbon losses (respiration) of the various components of the ecosystem? Are there different seasonalities to their sensitivities (e.g., warmer springs will have one effect, warmer summers a different effect)? What are the effects of different patterns of successive weather years (wet/dry, warm/cool)? What, for example, would be the difference in effects of two "warmer than normal" months-one with each day warmer than normal, and the other with three normal weeks and one very hot week? Due to weather variability, how "noisy" will any carbon flux or carbon pool signal be that we might use to try to detect change? The project resulted in the development of a new boreal forest ecosystem model. This model was the first model in the BOREAS project to look closely at the role of mosses in the ecosystem carbon balance, and also was the first model in the BOREAS project to look closely at interannual variability in carbon fluxes. Along with the work of many other groups, TE-19 modeling analysis pointed to the need for a second, longer field season in 1996, with particular focus on the spring and fall transitions and on ground vegetation. BOREAS groups TE-19 (Frolking), TGB-1 (Crill) & TGB-3 (Moore & Roulet) analyzed BOREAS data and other published and unpublished data to develop a relationship between peatland ecosystem productivity and incoming radiation, which is quite distinct from the upland ecosystem relationships observed in other studies.

Frolking, Steve↗
NASA NTRS1987

Testing the Simple Biosphere model (SiB) using point micrometeorological and biophysical data

The suitability of the Simple Biosphere (SiB) model of Sellers et al. (1986) for calculation of the surface fluxes for use within general circulation models is assessed. The structure of the SiB model is described, and its performance is evaluated in terms of its ability to realistically and accurately simulate biophysical processes over a number of test sites, including Ruthe (Germany), South Carolina (U.S.), and Central Wales (UK), for which point biophysical and micrometeorological data were available. The model produced simulations of the energy balances of barley, wheat, maize, and Norway Spruce sites over periods ranging from 1 to 40 days. Generally, it was found that the model reproduced time series of latent, sensible, and ground-heat fluxes and surface radiative temperature comparable with the available data.

Sellers, P. J.↗
NASA NTRS1993

Simulations of the general circulation of the Martian atmosphere. II - Seasonal pressure variations

The CO2 seasonal cycle of the Martian atmosphere and surface is simulated with a hybrid energy balance model that incorporates dynamical and radiation information from a large number of general circulation model runs. This information includes: heating due to atmospheric heat advection, the seasonally varying ratio of the surface pressure at the two Viking landing sites to the globally averaged pressure, the rate of CO2 condensation in the atmosphere, and solar heating of the atmosphere and surface. The predictions of the energy balance model are compared with the seasonal pressure variations measured at the two Viking landing sites and the springtime retreat of the seasonal polar cap boundaries. The following quantities are found to have a strong influence on the seasonal pressures at the Viking landing sites: albedo of the seasonal CO2 ice deposits, emissivity of this deposit, atmospheric heat advection, and the pressure ratio.

Pollack, James B.↗
NASA NTRS1993

Carbon Isotope Biogeochemistry of Methane from Anoxic Sediments

The isotopic composition of naturally occurring methane was used to constrain the tropospheric budget of that radiatively active gas. Numerous studies have shown that the isotopic composition is not constant, even for a specific source, and may vary temporally and spatially. The objective was to develop a process-level model that reproduced the seasonal variations in the C-13/C-12 composition of methane observed at the coastal site, Cape Lookout Bight, NC. Details of the mass balance are provided. Experiments and models designed to determine what factors incluence C-13/C-12 ratio of dissolved CO2 are reported. All the factors described were combined in a model that faithfully reproduces the seasonal C-13/C-12 variations observed at Cape Lookout. The model is described.

Blair, Neal E.↗
DOE OSTI2025

Observed and Imputed Volumetric Soil Water Content Timeseries for the New Mexico Elevation Gradient

Reliable soil water content (SWC) data are essential for understanding dryland ecosystem dynamics, but high-frequency SWC sensors often fail, creating gaps in critical datasets. To address this, we developed a Bayesian mixture model that imputes missing SWC using both linear interpolation and an ecosystem water balance model (SOILWAT2), tested across six AmeriFlux eddy covariance tower sites in the New Mexico Elevation Gradient, demonstrating its effectiveness in reconstructing SWC patterns while providing insights into the factors driving SWC variability. Daily volumetric soil water content (SWC) data are provided as csv-formatted spreadsheets for the six AmeriFlux sites (US-Seg, US-Ses, US-Wjs, US-Mpi, US-Vcp, and US-Vcs). For each site there is an observed SWC file (site_SWC_gapfill.csv) and a file that contains imputed SWC (imputed_SWC_site.csv). The observed SWC files contain temperature corrected sensor values, tower precipitation data, as well as outputs from SOILWAT2 simulations that were used to impute SWC. The imputed files contain the original observed SWC values and the imputed missing SWC values. When SWC was missing from the original data, the missing value was imputed based on the Bayesian imputation mixture model. The posterior mean of all imputed values is reported as "mean_X". When the observed SWC was NOT missing, mean_X = observed SWC value (original data). The standard deviation, 2.5th percentile and the 97.5th percentile for the imputed values are also reported in the imputed files. There are readme text files for each file type explaining the contents of each column.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2000

BOREAS HYD-2 Estimated Snow Water Equivalent (SWE) from Microwave Measurements

The surface meteorological data collected at the Boreal Ecosystem-Atmosphere Study (BOREAS) tower and ancillary sites are being used as inputs to an energy balance model to monitor the amount of snow storage in the boreal forest region. The BOREAS Hydrology (HYD)-2 team used Snow Water Equivalent (SWE) derived from an energy balance model and in situ observed SWE to compare the SWE inferred from airborne and spaceborne microwave data, and to assess the accuracy of microwave retrieval algorithms. The major external measurements that are needed are snowpack temperature profiles, in situ snow areal extent, and SWE data. The data in this data set were collected during February 1994 and cover portions of the Southern Study Area (SSA), Northern Study Area (NSA), and the transect areas. The data are available from BORIS as comma-delimited tabular ASCII files. The SWE data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Powell, Hugh↗
NASA NTRS1992

Compositional variations in Apollo 17 soils and their relationship to the geology of the Taurus-Littrow site

New compositional data for major and trace elements in Apollo 17 solids are combined with data from the literature in order to constrain a mass-balance model that accounts for the compositions of most solids as mixtures of a small number of lithologic components observed at the site. Variation in the proportions of six chemical components accounts for most of the compositional variation in the solids. Each of the components is represented by lithological components observed in the regolith. Three of the chemical components are of mare origin: high-Ti mare basalt, LTV basalt, and pyroclastic orange glass. Three are of highland origin: noritic impact-melt breccia, anorthositic norite breccia, and high-Mg/Fe troctolites and norites. Results from a six-component mass-balance model indicate that VLT basalt composes only about 8 percent of the total basalt component, while orange glass composes up to 26 percent of some solids. The troctolite/norite component is only important in soils from the North Massif.

Korotev, Randy L.↗
DOE OSTI2026

Hydrogen Production Cost from Proton-Conducting Solid Oxide Electrolysis

Rigorous stakeholder-vetted techno-economic analysis (TEA) was conducted to estimate the cost of hydrogen (H 2 ) production using Proton-Conducting Solid Oxide (PSO) electrolysis. The analysis evaluates Current (2025) and Future (2035) technology cases at centralized plant scales of 50 and 500 metric tonnes per day (MTD), assuming electricity, water, and air as the only system inputs. Untaxed, unsubsidized levelized cost of hydrogen (LCOH) is projected to range from 2020 $\$$1.81 to $\$$2.47/kg H 2 at an electricity price of $\$$0.03/kWh and 97% capacity factor under Nth-of-a-kind (NOAK) deployment assumptions. Total installed capital cost was developed using bottom-up Design for Manufacture and Assembly (DFMA) stack cost modeling and detailed balance-of-plant estimates, including mechanical and electrical subsystems, installation, site preparation, engineering, and contingency. Stack performance assumptions include thermoneutral operation, degradation over time, and periodic replacement. LCOH was calculated using the Hydrogen Analysis (H2A) discounted cash flow model in constant 2020 dollars. Results indicate PSO electrolysis has potential for competitive hydrogen production costs under low-cost electricity and mature manufacturing conditions.

08 HYDROGEN↗
DOE OSTI2024

Using an Isotope Enabled Mass Balance to Evaluate Existing Land Surface Models

Abstract Land surface models (LSMs) play a crucial role in elucidating water and carbon cycles by simulating processes such as plant transpiration and evaporation from bare soil, yet calibration often relies on comparing LSM outputs of landscape total evapotranspiration ( ET ) and discharge with measured bulk fluxes. Discrepancies in partitioning into component fluxes predicted by various LSMs have been noted, prompting the need for improved evaluation methods. Stable water isotopes serve as effective tracers of component hydrologic fluxes, but data and model integration challenges have hindered their widespread application. Leveraging National Ecological Observation Network measurements of water isotope ratios at 16 US sites over 3 years combined with LSM‐modeled fluxes, we employed an isotope‐enabled mass balance framework to simulate ET isotope values ( δET ) within three operational LSMs (Mosaic, Noah, and VIC) to evaluate their partitioning. Models simulating δET values consistent with observations were deemed more reflective of water cycling in these ecosystems. Mosaic exhibited the best overall performance (Kling‐Gupta Efficiency of 0.28). For both Mosaic and Noah there were robust correlations between bare soil evaporation fraction and error (negative) as well as transpiration fraction and error (positive). We found the point at which errors are smallest ( x ‐intercept of the multi‐site regression) is at a higher transpiration fraction than is currently specified in the models. Which means that transpiration fraction is underestimated on average. Stable isotope tracers offer an additional tool for model evaluation and identifying areas for improvement, potentially enhancing LSM simulations and our understanding of land‐surface hydrologic processes.

58 GEOSCIENCES↗
DOE OSTI2025

Filling the Gaps: A Bayesian Mixture Model for Imputing Missing Soil Water Content Data

ABSTRACT Soil water content (SWC) data are central to evaluating how soil moisture varies over time and space and influences critical plant and ecosystem functions, especially in water‐limited drylands. However, sensors that record SWC at high frequencies often malfunction, leading to incomplete timeseries and limiting our understanding of dryland ecosystem dynamics. We developed an analytical approach to impute missing SWC data, which we tested at six eddy flux tower sites along an elevation gradient in the southwestern United States. We impute missing data as a mixture of linearly interpolated SWC between the observed endpoints of a missing data gap and SWC simulated by an ecosystem water balance model (SOILWAT2). Within a Bayesian framework, we allowed the relative utility (mixture weight) of each component (linearly interpolated vs. SOILWAT2) to vary by depth, site and gap characteristics. We explored “fixed” weights versus “dynamic” weights that vary as a function of cumulative precipitation, average temperature, and time since the start of the gap. Both models estimated missing SWC data well ( R 2 = 0.70–0.88 vs. 0.75–0.91 for fixed vs. dynamic weights, respectively), but the utility of linearly interpolated versus SOILWAT2 values depended on site and depth. SOILWAT2 was more useful for more arid sites, shallower depths, longer and warmer gaps and gaps that received greater precipitation. Overall, the mixture model reliably gap‐fills SWC, while lending insight into processes governing SWC dynamics. This approach to impute missing data could be adapted to accommodate more than two mixture components and other types of environmental timeseries.

Ogle, Kiona [School of Informatics, Computing, and↗
NASA NTRS1972

Dynamic stability test results on an 0.024 scale B-1 air vehicle

Dynamic longitudinal and lateral-directional stability characteristics of the B-1 air vehicle were investigated in three wind tunnels at the Langley Research Center. The main rotary derivatives were obtained for an angle of attack range of -3 degrees to +16 degrees for a Mach number range of 0.2 to 2.16. Damping in roll data could not be obtained at the supersonic Mach numbers. The Langley 7 x 10 foot high speed tunnel, the 8 foot transonic pressure tunnel, and the 4 foot Unitary Plan wind tunnel were the test sites. An 0.024 scale light-weight model was used on a forced oscillation type balance. Test Reynolds number varied from 474,000/ft to 1,550,000/ft. through the Mach number range tested. The results showed that the dynamic stability characteristics of the model in pitch and roll were generally satisfactory up to an angle attack of about +6 degrees. In the wing sweep range from 15 to 25 degrees the positive damping levels in roll deteriorated rapidly above +2 degrees angle of attack. This reduction in roll damping is believed to be due to the onset of separation over the wing as stall is approached.

Beeman, R. R.↗
DOE OSTI2026

Thermodynamics-guided machine learning model for predicting convective boundary layer height and its multi-site applicability

Accurate estimation of convective boundary layer height (CBLH) is vital for weather, climate, and air quality modeling. Machine learning (ML) shows promise in CBLH prediction, but input parameter selection often lacks physical grounding, limiting generalizability. This study introduces a novel ML framework for CBLH prediction, integrating thermodynamic constraints and the diurnal CBLH cycle as an implicit physical guide. Boundary layer growth is modeled as driven by surface heat fluxes and atmospheric heat absorption represented with the low tropospheric stability, using the diurnal cycle as input and output. TPOT and AutoKeras are employed to select optimal models, validated against Doppler lidar-derived CBLH data, achieving an R 2 of 0.84 across untrained years. Comparisons of eddy covariance (ECOR) and energy balance Bowen ratio (EBBR) flux measurements show the same prediction capability. Models trained on the ARM SGP C1 site with ECOR data and tested at E37 and E39 yield R 2 values of 0.79 and 0.81, respectively, demonstrating their adaptability. The ML model trained with all sites' data slightly enhances the performance compared with ML models trained over single-site data. The interquartile range for predicted CBLH is consistently narrower than that for DL-derived CBLH, reflecting lower variability in predicted CBLH compared to DL-derived CBLH, which is influenced by additional factors, which are not well represented with the model inputs. The model's generalizability across multiple sites at the ARM SGP site demonstrates its potential for transfer to greater distances, offering a scalable approach for enhancing boundary layer parameterization in atmospheric models.

Chu, Yufei [Stony Brook Univ., NY (United States)]↗
DOE OSTI2024

Engineering Active Sites of Metal/Metal Oxide Catalysts by Oxide Ligand Overlayers

Abstract Engineering sites of supported metal catalysts is essential to enhancing activity and selectivity. Such enhancement is typically achieved by particle size modification, surface alloying, or attaching molecular ligands. Yet, control strategies for complex, multifunctional molecules and catalysts, where selectivity is crucial, are lacking. Here, we demonstrate that submonolayer WO x with tunable coverage preferentially decorates well‐coordinated Pt terrace sites as a stable ligand. By combining experimental kinetics with probe molecules, in situ spectroscopies, and first‐principles modeling, we show that the WO x coverage on Pt modifies the metal‐to‐acid site balance while retaining the acid strength intact and results in optimal reactivity for metal‐acid catalyzed reactions at a specific metal, size, and support‐dependent WO x coverage. The oxide can also alter the reactant adsorption mode, reversing selectivity and pathways from terrace‐ to step‐dominated, as evidenced in furfural decarbonylation and hydrogenation. The insights open avenues for improving metal/metal oxide catalysts beyond the specific system.

Zhou, Jiahua↗
NASA NTRS1992

Estimating reflected and emitted components of the radiation balance using remotely-sensed spectral data from KUREX-91

The estimation of incoming and outgoing radiation streams using bidirectional spectral reflectances and bidirectional thermal emittances is described. Good agreement between measured and modeled estimates of the radiation balance is obtained. The data used were collected over selected grassland sites on the Streletskaya Steppe Reserve in Russia in July 1991. Results from this study compare well with results obtained during the first ISLSCP field experiment (FIFE) study in Kansas in 1987-89.

Blad, B. L.↗
NASA NTRS1990

Measuring and modeling near-surface reflected and emitted radiation fluxes at the FIFE site

Information is presented pertaining to the measurement and estimation of reflected and emitted components of the radiation balance. Information is included about reflectance and transmittance of solar radiation from and through the leaves of some grass and forb prairie species, bidirectional reflectance from a prairie canopy is discussed and measured and estimated fluxes are described of incoming and outgoing longwave and shortwave radiation. Results of the study showed only very small differences in reflectances and transmittances for the adaxial and abaxial surfaces of grass species in the visible and infrared wavebands, but some differences in the infrared wavebands were noted for the forbs. Reflectance from the prairie canopy changed as a function of solar and view zenith angles in the solar principal plane with definite asymmetry about nadir. The surface temperature of prairie canopies was found to vary by as much as 5 C depending on view zenith and azimuth position and on the solar azimuth. Aerodynamic temperature calculated from measured sensible heat fluxes ranged from 0 to 3 C higher than nadir-viewed temperatures. Models were developed to estimate incoming and reflected shortwave radiation from data collected with a Barnes Modular Multiband Radiometer. Several algorithms for estimating incoming longwave radiation were evaluated and compared to actual measures of that parameter. Net radiation was calculated using the estimated components of the shortwave radiation streams, determined from the algorithms developed, and from the longwave radiation streams provided by the Brunt, modified Deacon, and the Stefan-Boltzmann models. Estimates of net radiation were compared to measured values and found to be within the measurement error of the net radiometers used in the study.

Blad, Blaine L.↗