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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Toward an Integrated Product of Higher Accuracy and Longer Time Span: Improvement of the Upcoming NASA GEWEX SRB Data Release 4 over Release 3 Based on Validation Against Surface-Based Measurements

The NASA Global Energy and Water Exchanges (GEWEX) Surface Radiation Budget (SRB) is moving toward its next generation, the Release 4 Integrated Product (Rel. 4-IP), and its shortwave algorithm preliminary results as of this writing span 34 years continuously from July 1983 to June 2017 on a quasi-equal-area grid system with 44,016 gridboxes ranging from 1 longitude times 1 latitude around the Equator to 120 longitude times 1 latitude. The data are in the form of 3-hourly, 3-hourly-monthly, daily and monthly means. The Baseline Surface Radiation Network (BSRN) is a project of the Data and Assessments Panel from the GEWEX under the umbrella of the World Climate Research Programme (WCRP). Currently in the archive there are data from 67 sites located in all seven continents spanning from 1992 to the very present. The original BSRN records are at 1-, 2-, 3- or 5-minute intervals, and sophisticated quality-control procedures have been developed to eliminate erroneous records before hourly, daily and monthly means are computed. The Pacific Marine Environmental Laboratory (PMEL) arrays of buoys in the tropical oceans, TAO/TRITON (Pacific Ocean), RAMA (Indian Ocean) and PITARA (Atlantic Ocean), measure shortwave downward fluxes using pyranometers. These buoys transmit measured data to shore in real-time via the Argos satellite system. And these buoys are major components of the CLIVAR climate analysis project and the GOOS, GCOS, and GEOSS observing systems. So far there are data from 64 buoys and the earliest data start from 2000. We have extensively validated the Rel. 4-IP preliminary results against the BSRN and PMEL 3-hourly, daily and monthly means. In this paper, we will show that the new results not only temporally span 10 years longer than its predecessor, Release 3, but agree significantly better with the BSRN data over the land and PMEL data over the ocean.

Taiping Zhang↗
NASA NTRS2009

Investigation of Liquid Metal Heat Exchanger Designs for Fission Surface Power

Fission surface power is an option for future Moon and Mars surface missions. High power nuclear reactor heated Stirling convertors are an option to provide reliable power for long duration outpost operations. This report investigates various design approaches for the liquid metal to acceptor heat exchange and clarifies the details used in the analysis.

Dyson, Rodger W.↗
DOE OSTI2025

Mitigating CaCO 3 crystal nucleation and growth through continuous ion displacement via alternating electric fields

Mineral crystal formation poses a challenge on surfaces (e.g., heat exchangers, pipes, membranes, etc.) in contact with super-saturated fluids. Applying alternating currents (AC) to such surfaces can prevent surface crystallization under certain conditions. Here, we demonstrate that ion displacement induced by periodic charging and discharging of the electrical double layer (EDL) inhibits both heterogeneous and homogeneous nucleation (and crystal growth) of CaCO 3 . Titanium sheets (meant to simulate metallic heat exchanger surfaces) are immersed in super-saturated CaCO 3 solutions with a saturation index >11. We show that at relatively high AC frequencies, incomplete EDL formation leads to an alternating electric field that propagates far into the bulk solution, inducing rapid ion migration that overwhelms the Brownian motion of ions. Electrochemical characterization reveals EDL charging/discharging under AC conditions that greatly inhibits precipitation. Operating at 4 V pp , 0.1–10 Hz reduces turbidity by over 96% and reduces CaCO 3 coverage on the metal plates by over 92%. Based on electrokinetic and crystallization models, the ion displacement velocity (exceeding the mean Brownian velocity) and displacement length disrupts ion collision and crystal nucleation. Overall, the technique has potential for preventing mineral crystal formation in heat exchangers and many other industrially relevant systems.

42 ENGINEERING↗
DOE OSTI2023

A chemistry-informed hybrid machine learning approach to predict metal adsorption onto mineral surfaces

Historically, surface complexation model (SCM) constants and distribution coefficients (K d ) have been employed to quantify mineral-based retardation effects controlling the fate of metals in subsurface geologic systems. Our recent SCM development workflow, based on the Lawrence Livermore National Laboratory Surface Complexation/Ion Exchange (L-SCIE) database, illustrated a community FAIR data approach to SCM development by predicting uranium(VI)-quartz adsorption for a large number of literature-mined data. Here, we present an alternative hybrid machine learning (ML) approach that shows promise in achieving equivalent high-quality predictions compared to traditional surface complexation models. At its core, the hybrid random forest (RF) ML approach is motivated by the proliferation of incongruent SCMs in the literature that limit their applicability in reactive transport models. Our hybrid ML approach implements PHREEQC-based aqueous speciation calculations; values from these simulations are automatically used as input features for a random forest (RF) algorithm to quantify adsorption and avoid SCM modeling constraints entirely. Named the LLNL Speciation Updated Random Forest (L-SURF) model, this hybrid approach is shown to have applicability to U(VI) sorption cases driven by both ion-exchange and surface complexation, as is shown for quartz and montmorillonite cases. The approach can be applied to reactive transport modeling and may provide an alternative to the costly development of self-consistent SCM reaction databases.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

In Situ Ion‐Exchange Metathesis Induced Conformal LiF Surface Films on Cathode (NMC811) as a Cathode Electrolyte Interphase

High-capacity cathodes (LiNi 0.8 Mn 0.1 Co 0.1 O 2 , NMC811) are promising for vehicle electrification because of their high gravimetric energy density. However, their electrochemical performance still relies upon the stability of the cathode electrolyte interphase (CEI). A highly reactive cathode interface leads to parasitic side reactions with electrolytes, resulting in accelerated capacity fading. Well-developed LiF and LiF-like inorganic compounds are believed to be good CEI components for stabilizing such reactive electrode interfaces. However, it is challenging to form an optimal surface sub-nanolayer of LiF on the cathode surfaces because of the complexity of the electrochemical reaction during battery cycling. Herein, the formation of a conformal LiF layer on the NMC811 electrode surface via an in situ ion-exchange metathesis process is reported, demonstrating a promising electrochemical performance because of a LiF-stabilized CEI. In situ generated LiF-coated NMC811 electrodes exhibit ≈97% capacity retention up to 100 cycles at a 0.3 C rate with average coulombic efficiency of ≈99.9% and ≈80% capacity retention up to 200 cycles at a 1 C rate with average coulombic efficiency of >99.6%. This finding may pave the way for reengineering the CEI to enhance the electrochemical performances and cycling stability of the high-capacity cathodes.

25 ENERGY STORAGE↗
NASA NTRS1998

A Method to Access Absolute fIPAR fo Vegetation in Spatially Complex Ecosystems

Arid and semi-arid lands compose a large fraction of the earth's terrestrial vegetation, and thereby contribute significantly to global atmospheric-biospheric interactions. The thorny shrubs and small trees in these semi-arid shrub lands have counterparts throughout much of the world's tropical and subtropical zones and have captured substantial areas of the world's former grasslands. The objective of our field and remotely sensed measurements in the semi-arid shrublands of Texas is to monitor interannual variability and directional change in landscape structure, ecosystem processes and atmosphere-biosphere exchanges. To understand the role ecosystems play in controlling the composition of the atmosphere, it is necessary to quantify processes such as photosynthesis and primary production, decomposition and soil carbon storage, and trace gas exchanges. Photosynthesis is the link whereby surface-atmosphere exchanges such as the radiation balance and exchange of heat, moisture, and gas can be inferred. It also describes the efficiency of carbon dioxide exchange and is directly related to the primary production of vegetation. Our efforts in this paper focus on the indirect, quantification of photosynthesis, and thereby carbon flux and net primary production, via remote sensing and direct measurements of intercepted photosynthetically active radiation (IPAR).

Wessman, Carol A.↗
DOE OSTI2024

Amorphous K–Co–Mo–S x Chalcogel: A Synergy of Surface Sorption and Ion-Exchange

Chalcogel represents a unique class of meso- to macroporous nanomaterials that offer applications in energy and environmental pursuits. We report the synthesis of an ion-exchangeable amorphous chalcogel using a nominal composition of K 2 CoMo 2 S 10 (KCMS) at room temperature is reported. Synchrotron X-ray pair distribution function (PDF), X-ray absorption near-edge structure (XANES), and extended X-ray absorption fine structure (EXAFS) reveal a plausible local structure of KCMS gel consisting of Mo 5+ 2 and Mo 4+ 3 clusters in the vicinity of di/polysulfides which are covalently linked by Co 2+ ions. The ionically bound K + ions remain in the percolating pores of the Co–Mo–S covalent network. XANES of Co K-edge shows multiple electronic transitions, including quadrupole (1s→3d), shakedown (1s→4p + MLCT), and dipole allowed 1s→4p transitions. Remarkably, despite a lack of regular channels as in some crystalline solids, the amorphous KCMS gel shows ion-exchange properties with UO 2 2+ ions. Additionally, it also presents surface sorption via [S∙∙∙∙UO 2 2+ ] covalent interactions. Overall, this study underscores the synthesis of quaternary chalcogels incorporating alkali metals and their potential to advance separation science for cations and oxo-cationic species by integrating a synergy of surface sorption and ion-exchange.

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

Shrub Expansion Simulations at Trail Valley Creek Tundra site using E3SM Land Model (ELM) Arctic-focused Version

The warming of the Arctic is causing substantial compositional, structural, and functional changes in tundra vegetation including shrub and densification in parts of the Arctic. Assessing the impact of these changes in vegetation composition on the Arctic’s carbon and energy budgets is important to constrain projected local and global surface-atmosphere exchanges. We conduct a sensitivity analysis of the projected surface energy fluxes, soil carbon pools, and carbon dioxide fluxes (net ecosystem exchange, gross primary production, and ecosystem respiration) between present day and 2100 to different shrub expansion rates and air temperature increases under future emission scenarios (intermediate – RCP4.5, and high – RCP8.5) using the Arctic-focused version of the Energy Exascale Earth System Model (E3SM) Land Model (ELM). We focus on Trail Valley Creek (TVC), a mineral upland tundra site located in the western Canadian Arctic, which is experiencing tall shrub densification and expansion. In this study, we run TVC under two different warming scenarios RCP4.5 and RCP 8.5 and simulate different shrubification rates projected until year 2100. In this repository, we include all the forcing, input, parameters, and output data corresponding to all the simulations performed. flmd.csv includes a detailed description of the datasets files.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1979

Modelled and measured energy exchange at a snow surface

Results of a model developed at JPL for the energy interchange between the atmosphere and the snow are compared with measurements made over a snowfield during a warm period of March, 1978. Both model and measurements show that turbulent fluxes are considerably smaller than the radiative fluxes, especially during the day. The computation of turbulent fluxes for both model and data is apparently lacking because of problems inherent in the stable atmosphere.

Halberstam, I.↗
DOE OSTI2022

Hyporheic Exchange Due to Cobbles on Sandy Beds

Hyporheic exchange induced by riverbed topography and roughness provides important ecosystem functions. We investigated how cobble clusters embedded in a finer-grained sand bed affect the near-bed channel flow and the exchange of surface and subsurface water. We tested how the spacing and embeddedness of cobbles altered hyporheic exchange through a three-dimensional fully coupled surface-subsurface model. The 3D modeling framework captured the full physics of the exchange process locating the lateral position of upwelling zones on the side of the cobble. As the cobbles protrude more into the channel, eddies appear downstream, with smaller vortices where cobbles are closer together. In our simulations, hyporheic exchange increased with the spacing and protrusion ratio. The travel time in the hyporheic zone also increased with the protrusion ratio because the hyporheic flow paths are longer when the cobble is more protruded. With different spacings at the highest protrusion ratio, the average slope of early time breakthrough curve was steeper for large spacing settings: the travel time increases as the spacing decreases.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

The Surface Longwave Downward Fluxes of the NASA GEWEX SRB Release 4.0 IP Products: Validation Against the Surface-Based BSRN and PMEL Observed Data

Since the NASA Global Energy Water Exchanges (GEWEX) Surface Radiation Budget (SRB) project released its 3rd version of products in 2010, the GEWEX Data Assessments Panel (GDAP) has been working on integrating various data products to address issues in the closing of the global energy and water cycles. The 4th version of the SRB products, Rel. 4.0-IP, has integrated data products from the cloud, aerosol, atmosphere, ocean surface, and land surface projects, coordinating within GDAP, to produce a long-term time series of TOA and surface radiative estimates. The Rel. 4-IP shortwave products span 34 years continuously from July 1983 to June 2017 on a quasi-equal-area 1degree longitude by 1degree latitude grid system. The longwave products are for land only from 1983-07 to 1987-12; for both land and ocean from 1988-01 to 2009-12; and ocean only from 2010-01 to 2017-06. The data are provided at 3 hourly, 3-hourly-monthly, daily and monthly means. The ISCCP HXS clouds and radiances are the key cloud input of the current GEWEX SRB algorithms. In addition, the longwave algorithm has also made changes in cloud microphysical property, surface skin temperature input, surface emissivity, atmospheric profile, adding longwave aerosol optical properties, revising cloud overlap procedure, and so on. Details of changes in both inputs and algorithms are documented in a NASA Algorithm Theoretical Basis Document (ATBD). We have validated the surface longwave downward fluxes against the surface-based Baseline Surface Radiation Network (BSRN) and the Pacific Marine Environmental Laboratory (PMEL) buoy data. As of 2020, the BSRN archive has 12,116 site-months of observed records from 73 stations on all seven continents, and as of 2017, PMEL archive has 4389 buoy months of observed records from 64 buoys deployed in the tropics of Pacific, Atlantic and Indian Oceans. This paper presents how the SRB Rel. 4.0-IP surface longwave downward fluxes compare with these surface-based measurements and how the comparison statistics differ from that of Rel. 3.0.

GEWEX SRB↗
NASA NTRS1996

Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

Stallcop, James R.↗
NASA NTRS2002

Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface

The N + N2 exchange rate is calculated using a time-dependent quantum dynamics method on a newly determined ab initio potential energy surface (PES) for the ground A" state. This ab initio PES shows a double barrier feature in the interaction region with the barrier height at 47.2 kcal/mol, and a shallow well between these two barriers, with the minimum at 43.7 kcal/mol. A quantum dynamics wave packet calculation has been carried out using the fitted PES to compute the cumulative reaction probability for the exchange reaction of N + N2(J=O). The J - K shift method is then employed to obtain the rate constant for this reaction. The calculated rate constant is compared with experimental data and a recent quasi-classical calculation using a LEPS PES. Significant differences are found between the present and quasiclassical results. The present rate calculation is the first accurate 3D quantal dynamics study for N + N2 reaction system and the ab initio PES reported here is the first such surface for N3.

Wang, Dunyou↗
DOE OSTI2023

Challenges in atomic layer etching of gallium nitride using surface oxidation and ligand-exchange

Two atomic layer etching (ALE) methods were studied for crystalline GaN, based on oxidation, fluorination, and ligand exchange. Etching was performed on unintentionally doped GaN grown by hydride vapor phase epitaxy. For the first step, the GaN surfaces were oxidized using either water vapor or remote O 2 -plasma exposure to produce a thin oxide layer. Removal of the surface oxide was addressed using alternating exposures of hydrogen fluoride (HF) and trimethylgallium (TMG) via fluorination and ligand exchange, respectively. Several HF and TMG super cycles were implemented to remove the surface oxide. Each ALE process was monitored in situ using multiwavelength ellipsometry. X-ray photoelectron spectroscopy was employed for the characterization of surface composition and impurity states. Additionally, the thermal and plasma-enhanced ALE methods were performed on patterned wafers and transmission electron microscopy (TEM) was used to measure the surface change. The x-ray photoelectron spectroscopy measurements indicated that F and O impurities remained on etched surfaces for both ALE processes. Ellipsometry indicated a slight reduction in thickness. TEM indicated a removal rate that was less than predicted. In conclusion, we suggest that the etch rates were reduced due to the ordered structure of the oxide formed on crystalline GaN surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular-Scale Understanding of Sulfate Exchange from Schwertmannite by Chromate Versus Arsenate

Schwertmannite effectively sorbs chromate (Cr(VI)), yet the sorption mechanisms remain elusive. We determined the Cr(VI) sorption mechanisms on schwertmannite at pH 3.2 and 5 using combined macroscopic sorption experiments with molecularscale characterization and by comparing them to arsenate (As(V)) sorption. Cr(VI) adsorbs as bidentate-binuclear (BB) inner-sphere complexes through exchanging more sulfate and less >Fe–OH/OH 2 , with 0.59–0.71 sulfate released per Cr(VI) sorbed. While As(V) also forms BB complexes, it exchanges sulfate and >Fe–OH/OH 2 equally with 0.49–0.52 sulfate released per As(V) sorbed. At high As(V) loadings, As(V) precipitates as amorphous FeAsO 4 , particularly at low pH. The abovementioned differences between Cr(VI) and As(V) can be related to their different ionic radii and binding strength. Moreover, Cr(VI) and As(V) preferentially exchange sulfate innersphere complexes, increasing the proportion of sulfate outer-sphere complexes in schwertmannite. In turn, the concentration of sulfate outer-sphere complexes increases and then decreases with increasing Cr(VI) loading. Results suggest that an oxyanion, which would form inner-sphere complexes on a mineral surface, preferentially exchanges inner-spherically bound oxyanions than outerspherically bound ones on the surface, even though both are exchanged. Furthermore, this study improves our understanding of the sorption of oxyanions on schwertmannite and their capabilities to template schwertmannite formation and stabilize its structure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Community Based Data of Uranium Adsorption onto Quartz

This data upload includes a compilation of experiments for quantifying uranium adsorption onto quartz. The provided .csv file has been compiled from the literature in a findable, accessible, interoperable, reusable (FAIR) data format. This was accomplished using the Lawrence Livermore National Laboratory Surface Complexation Database Converter (SCDC) code written in the R programming language (free licensing available at https://ipo.llnl.gov/technologies/software/llnl-surface-complexation-database-converter-scdc). This constitutes all current data compiled on uranium-quartz interactions in the L-SCIE (LLNL Surface Complexation/Ion Exchange) database (as of 02/28/2022). This data was used to develop surface complexation models that fit the global community dataset (https://doi.org/10.1021/acs.est.1c07109). The FAIR-formatted dataset also enables the implementation of alternative machine-learning approaches that can be explored in the future.

54 ENVIRONMENTAL SCIENCES↗