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DOE OSTI2021

Building Intelligent Cyberinfrastructure to Learn Iteratively from both Observations and Models for Understanding Watershed Dynamics

Focal Area(s): Predictive modeling through the use of AI techniques and AI-derived model components; the use of AI and other tools to design a prediction system comprising of a hierarchy of models (e.g., AI-driven model/component/parameterization selection). Science Challenge: Watershed processes, such as the fate and transport of sediment, carbon and nutrients across landscapes and their fluxes to water bodies (e.g., streams, rivers and lakes), have important implications for global and regional carbon and nutrient dynamics, biogeochemical functioning of terrestrial ecosystems, and soil functions. The magnitude of lateral surface/subsurface transport and fluxes of sediment, carbon and nutrients are key factors controlling the vulnerability of watersheds to climate extremes such as droughts, wildfires, and floods. Recent field observations and other scientific evidence suggest that the magnitudes of lateral transport and fluxes of sediment, carbon and nutrients are governed primarily by the spatial and vertical heterogeneity of landscape and soil properties and by pedogenic processes. However, the current generation of land surface and watershed models do not mechanistically couple the terrestrial and hydrologic systems, nor do they represent sufficiently the spatial and vertical heterogeneity of land surface and subsurface properties. On the other hand, increasing complexity of coupled watershed and land surface models requires more data to parameterize, calibrate and validate. Remote sensing (RS) provides a means to acquire spatial data and characterize their heterogeneity at the watershed scale, overcoming a major limitation associated with conventional point measurements. To improve the representation of land-surface and surface/subsurface process coupling and sub-grid heterogeneity in watershed models, it is essential to build our predictive understanding by learning from both the multi-scale multi-process modeling and diverse multi-scale data while leveraging powerful artificial intelligence (AI) techniques.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2007

Analysis of The Surface Radiative Budget Using ATLAS Data for San Juan, Puerto Rico

The additional beating of the air over the city is the result of the replacement of naturally vegetated surfaces with those composed of asphalt, concrete, rooftops and other man-made materials. The temperatures of these artificial surfaces can be 20 to 40 C higher than vegetated surfaces. This produces a dome of elevated air temperatures 5 to 8 C greater over the city, compared to the air temperatures over adjacent rural areas. Urban landscapes are a complex mixture of vegetated and nonvegetated surfaces. It is difficult to take enough temperature measurements over a large city area to characterize the complexity of urban radiant surface temperature variability. The NASA Airborne Thermal and Land Applications Sensor (ATLAS) operates in the visual and IR bands was used in February 2004 to collect data from San Juan, Puerto Rico with the main objective of investigating the Urban Heat Island (UHI) in tropical cities.

Luvall, Jeffrey C.↗

DOE OSTI2015

Co-GISAXS technique for investigating surface growth dynamics

Detailed quantitative measurement of surface dynamics during thin film growth is a major experimental challenge. Here X-ray Photon Correlation Spectroscopy with coherent hard X-rays is used in a Grazing-Incidence Small-Angle X-ray Scattering (i.e. Co-GISAXS) geometry as a new tool to investigate nanoscale surface dynamics during sputter deposition of a-Si and a-WSi2 thin films. For both films, kinetic roughening during surface growth reaches a dynamic steady state at late times in which the intensity autocorrelation function g2(q,t) becomes stationary. The g2(q,t) functions exhibit compressed exponential behavior at all wavenumbers studied. The overall dynamics are complex, but the most surface sensitive sections of the structure factor and correlation time exhibit power law behaviors consistent with dynamical scaling.

Rainville, Meliha G.↗

NASA NTRSDate not supplied

Determination of Percent Area Coverage of Lunar Simulant on a Surface and Observations of Fairy Castle Structures

With NASA’s goal of returning humans to the Moon, it has become increasingly important to understand the impact of lunar regolith on spacecraft systems. The ability to measure the level of dust coverage on a surface is essential. Developing an accurate technique to determine percent area coverage is challenging due to the unique and complex layering of the dust particles on the surface, creating fairy castle structures that form complex towers, bridges, and buttresses using the smallest of dust particles as building blocks. For this study, these structures have been simulated using a unique dust distributor device and imaged with a scanning electron microscope. The results show the dusted surface’s complex topology, thus demonstrating the difficulty with determining the percent area of dust coverage. Implications for dust buildup on spacecraft, even at the microscopic level, can include degraded heat transfer and altered optical properties, making continuation of this research critical to support future human exploration of the Moon.

lunar dust↗

NASA NTRSDate not supplied

Lunar Dust level sensor & Effects on Surfaces (LDES): Percent Area Coverage of Lunar Simulant on a Surface and Fairy Castle Structures

percent area coverage↗

DOE OSTI2020

Excited Carrier Dynamics in a Dye-Sensitized Niobate Nanosheet Photocatalyst for Visible-Light Hydrogen Evolution

Dye-sensitized photocatalysts that consist of a light-absorbing dye and a wide gap oxide semiconductor have been studied extensively as components of solar energy conversion systems. Although surface modification by a metal and/or metal oxide has a significant impact on the photocatalytic efficiency, the mechanism by which these modifications increase the activity has not been fully understood. Here a dye-sensitized H 2 evolution system was constructed by using Pt-intercalated HCa 2 Nb 3 O 10 nanosheets, Ru(II) complex photosensitizers ([Ru(4,4’-(CH 3 ) 2- bpy) 2 (4,4’-(PO 3 H 2 ) 2- bpy)] 2+ and [Ru(4,4’-(CH 3 ) 2- bpy) 2 (4,4’-(CH 2 PO 3 H 2 ) 2- bpy)] 2+ , abbreviated as RuP 2+ and RuCP 2+ ; bpy = 2,2'-bipyridine), and amorphous Al 2 O 3 as building blocks. In the presence of iodide as the electron donor, the H 2 evolution rate from Pt/HCa 2 Nb 3 O 10 nanosheets sensitized by RuP 2+ was increased by modification of the nanosheets with Al 2 O 3 . On the other hand, Al 2 O 3 had a negative impact on the H 2 evolution rate when RuCP 2+ was employed. These hybrid materials were studied by transient diffuse reflectance spectroscopy and steady-state emission spectroscopy. A detailed analysis of the transient absorption profiles of the adsorbed Ru(II) complexes revealed that there are at least three states of the complexes on the nanosheet surface. The transient bleaching of the ground state absorbance had different lifetime components ranging from a few μs to several hundred μs, which mainly reflect back electron transfer rates from HCa 2 Nb 3 O 10 to the oxidized Ru(II) complexes. Here, the Al 2 O 3 modifier could inhibit not only the back electron transfer events but also electron injection from the excited state photosensitizer. Interestingly, the negative effect of Al 2 O 3 on the electron injection rate was negligible in the case of RuP 2+ , which also had a higher H 2 evolution rate. This work highlights that suppressing fast back electron transfer from Pt/HCa 2 Nb 3 O 10 to the oxidized Ru(II) complex, which occurs on a time scale of a few μs, and maximizing the electron injection efficiency are both necessary for improving dye-sensitized H 2 evolution.

14 SOLAR ENERGY↗

DOE OSTI2022

Preface for the special collection commemorating the career of Pat Thiel

This Special Collection in the Journal of Vacuum Science and Technology A (JVST A) has been compiled to commemorate the career of Professor Patricia (Pat) Thiel as a scientific leader in the international surface science community. Pat passed away in September 2020 due to breast cancer. This Collection includes 26 articles from colleagues, collaborators, and former Thiel group members. The topics overlap Pat’s scientific interests and advances in areas that include chemisorption, reconstruction, and complex formation on metal surfaces; submonolayer nucleation and growth and kinetic roughening of epitaxial thin films; coarsening of surface nanostructures; intercalation; surface phenomena for intermetallics including quasicrystals; and atomic-scale friction. We wish to thank the authors for their contributions towards producing this impressive Special Collection.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS1992

Spacecraft-plasma interaction codes: NASCAP/GEO, NASCAP/LEO, POLAR, DynaPAC, and EPSAT

Development of a computer code to simulate interactions between the surfaces of a geometrically complex spacecraft and the space plasma environment involves: (1) defining the relevant physical phenomena and formulating them in appropriate levels of approximation; (2) defining a representation for the 3-D space external to the spacecraft and a means for defining the spacecraft surface geometry and embedding it in the surrounding space; (3) packaging the code so that it is easy and practical to use, interpret, and present the results; and (4) validating the code by continual comparison with theoretical models, ground test data, and spaceflight experiments. The physical content, geometrical capabilities, and application of five S-CUBED developed spacecraft plasma interaction codes are discussed. The NASA Charging Analyzer Program/geosynchronous earth orbit (NASCAP/GEO) is used to illustrate the role of electrostatic barrier formation in daylight spacecraft charging. NASCAP/low Earth orbit (LEO) applications to the CHARGE-2 and Space Power Experiment Aboard Rockets (SPEAR)-1 rocket payloads are shown. DynaPAC application to the SPEAR-2 rocket payloads is described. Environment Power System Analysis Tool (EPSAT) is illustrated by application to Tethered Satellite System 1 (TSS-1), SPEAR-3, and Sundance. A detailed description and application of the Potentials of Large Objects in the Auroral Region (POLAR) Code are presented.

Mandell, M. J.↗

NASA NTRSDate not supplied

Lithological Diversity of a C-Complex Asteroid Recorded in LON 94101

CMs are the most common carbonaceous chondrite type, providing a wealth of information about the formation and aqueous alteration of primitive asteroids. Owing to their brecciated nature and possible rubble pile heritage, CMs host many lithologies. Indeed, recent results from Hayabusa2 and OSIRIS-REx have revealed a plethora of boulder types on the surface of C-complex asteroids, from which most carbonaceous chondrites are likely derived, attesting to the complex history individual asteroids have experienced. Deciphering the relationships between lithologies, particularly when drawing upon multiple meteorites remains challenging, as C-complex asteroids are very common, and multiple asteroids could be providing similar materials.

R Findlay↗

DOE OSTI2020

Reduction of uranyl and uranyl-organic complexes mediated by magnetite and ilmenite: A combined electrochemical AFM and DFT study

Reduction of mobile aqueous uranyl complexes can be hindered by the strength of the uranyl-ligand complex and the resistivity of the complexes to electron transfer. Semiconducting solids, such as magnetite (Fe 3 O 4 ) and ilmenite (FeTiO 3 ), can facilitate otherwise-slow electron transfer between the reductant and oxidant, especially if these species are adsorbed on their surfaces as inner-sphere complexes. Electrons can then be shuttled through the surface or the structure. This process can be facilitated by either finding a new electron transfer path or by weakening or destroying the ligand-uranyl complex. Using in situ electrochemical atomic force microscopy (EC-AFM), we imaged reduction products of uranyl as mediated by magnetite and ilmenite in the absence or presence of the organic ligands, ethylenediaminetetraacetate (EDTA) and oxalate. In situ images of uranyl reduction show gradual nucleation and growth of reduced uranium on the mineral surfaces with decreasing reduction potentials. X-ray photoelectron spectroscopy (XPS) measurements indicate pentavalent uranium as the dominant uranium species resulting from uranyl reduction mediated by magnetite and ilmenite. The reduction potentials of uranyl-organic species relevant to our reaction system, (U VI O 2 ∙oxalate) 0 and (U VI O 2 ∙HEDTA) - , are derived using quantum–mechanical modeling and compared with the midpoint potentials obtained from cyclic voltammetry measurements. The spectroscopic, electrochemical, and computational data suggest that the catalysis of Fe-bearing minerals facilitates the reduction of uranyl-organic complexes. U(VI)-oxalate complexes are redox-active and participate directly in the reduction mediated by magnetite. In the presence of EDTA, reduction of uranyl may proceed in concert with ligand exchange between metals (i.e., U and Fe) on the mineral surface. Finally, the proposed mechanism is the breaking of uranyl-organic bonds upon interaction with the mineral surface followed by the formation of Fe-organic bonds, thereby allowing the reduction of hexavalent uranyl to pentavalent one.

58 GEOSCIENCES↗

DOE OSTI2014

MATERIALS, FABRICATION, AND MANUFACTURING OF MICRO/NANOSTRUCTURED SURFACES FOR PHASE-CHANGE HEAT TRANSFER ENHANCEMENT

This article describes the most prominent materials, fabrication methods, and manufacturing schemes for micro- and nanostructured surfaces that can be employed to enhance phase-change heat transfer phenomena. The numerous processes include traditional microfabrication techniques such as thin-film deposition, lithography, and etching, as well as template-assisted and template-free nanofabrication techniques. The creation of complex, hierarchical, and heterogeneous surface structures using advanced techniques is also reviewed. Additionally, research needs in the field and future directions necessary to translate these approaches from the laboratory to high-performance applications are identified. Particular focus is placed on the extension of these techniques to the design of micro/nanostructures for increased performance, manufacturability, and reliability. The current research needs and goals are detailed, and potential pathways forward are suggested.

McCarthy, M↗

DOE OSTI2017

Learning surface molecular structures via machine vision

Recent advances in high resolution scanning transmission electron and scanning probe microscopies have allowed researchers to perform measurements of materials structural parameters and functional properties in real space with a picometre precision. In many technologically relevant atomic and/or molecular systems, however, the information of interest is distributed spatially in a non-uniform manner and may have a complex multi-dimensional nature. One of the critical issues, therefore, lies in being able to accurately identify (‘read out’) all the individual building blocks in different atomic/molecular architectures, as well as more complex patterns that these blocks may form, on a scale of hundreds and thousands of individual atomic/molecular units. Here we employ machine vision to read and recognize complex molecular assemblies on surfaces. Specifically, we combine Markov random field model and convolutional neural networks to classify structural and rotational states of all individual building blocks in molecular assembly on the metallic surface visualized in high-resolution scanning tunneling microscopy measurements. We show how the obtained full decoding of the system allows us to directly construct a pair density function—a centerpiece in analysis of disorder-property relationship paradigm—as well as to analyze spatial correlations between multiple order parameters at the nanoscale, and elucidate reaction pathway involving molecular conformation changes. Here, the method represents a significant shift in our way of analyzing atomic and/or molecular resolved microscopic images and can be applied to variety of other microscopic measurements of structural, electronic, and magnetic orders in different condensed matter systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

MXene/graphene oxide nanocomposites for friction and wear reduction of rough steel surfaces

Development of solid lubricant materials that render reliable performance in ambient conditions, are amenable to industrial size and design complexities, and work on engineered surfaces is reported. These coatings are composed of Ti 3 C 2 T x -Graphene Oxide blends, spray-coated onto bearing steel surfaces. The tribological assessment was carried out in ambient environmental conditions and high contact pressures in a ball-on-disc experimental set-up. The evaluation yielded that the use of Ti 3 C 2 T x -Graphene-Oxide coatings led to substantial reduction in friction down to 0.065 (at 1 GPa contact pressure and 100 mm/s) in comparison to the uncoated of single-component-coated surfaces, surpassing the state-of-the-art. The coatings also provided excellent protection against wear loss of the substrate and counter-face. The results were explained based on the observations from Raman spectroscopy, scanning electron microscopy, transmission electron microscopy, and nanoindentation measurements. In operando formation of a dense, hard and stiff, dangling-bond-saturated tribolayer was observed to be the reason for the sustained lubricity even at high test loads and sliding speeds. This report presents the holistic exploration and correlation of structure-property-processing pertaining to the advancement of solid lubrication science.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Amplified detection of single base mismatches with the competing-strand assay reveals complex kinetic and thermodynamic behavior of strand displacement at the electrode surface

Detection of single-base mismatches with respect to a probe strand has been a predominant pursuit in electrochemical biosensor efforts, due to links found between single nucleotide polymorphisms (SNPs) and the predisposition to various diseases. We report an osmium tetroxide bipyridine-based, thermally-controlled, competitive-strand electrochemical assay to allow amplified detection of single-base mismatches. Optimally designed competitive-strand displacement and hybridization temperature allows us to distinguish the single-mismatched-target from the fully complementary sequence with unambiguous, highly reproducible, robust signal differences of over 90%. Furthermore, we find a complex interplay between the position of the redox label, variations in strand displacement kinetics due to mismatches incorporated into the competitive strand, and alterations in the melting temperature of DNA duplexes tethered on the gold surface, when probed by square-wave voltammetry. Furthermore, these insights will apply to any surface-tethered DNA-based electrochemical biosensor, and can help with understanding complex phenomena involved in these types of assays.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Average Surface Mapping Model Calibration L3:THM.DEMO.P17.01

This milestone presents a demonstration of an average surface mapping model that maps single-phase average wall temperatures from STAR-CCM+ to Cobra-TF using a multiplier that is linearly dependent on axial and azimuthal coordinates of the Cobra-TF mesh. The work presented herein lays the foundation for adding greater complexity to the average surface mapping model such as fluid property dependence. This average surface mapping model will be incorporated into the surface mapping model developed by Lindsay Gilkey to map fluctuations from the mean surface temperatures.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Controlling Oxidation of Nb in Oxygen Abundant Environments.

Superconducting Radio Frequency (SRF) cavities, the core of modern particle accelerators, rely on high-purity niobium (Nb) to achieve high quality factors and accelerating gradients. However, native oxidation in ambient conditions introduces a complex oxide layer with increased surface defects and contamination, particularly from carbon. This research explores a controlled oxidation processes in an oxygen-abundant environment to try to control this complex oxide stack, with the goal of improving surface purity and uniformity. Using standard surface preparation techniques—including electropolishing, vacuum baking, and sonication—followed by a custom oxidation protocol, we compared structural and chemical changes through Confocal Microscopy, Scanning Electron Microscopy (SEM), and X-Ray Photoelectron Spectroscopy (XPS). Results show that iterative oxidation cycles can significantly reduce carbon-related defects, even without baking. Aditionally, baked samples with a specific oxidation technique demonstrated a measurable 25\% decrease in carbide formation.

Romero, Juan [Fermilab]↗

DOE OSTI2015

Stepwise vs concerted excited state tautomerization of 2-hydroxypyridine: Ammonia dimer wire mediated hydrogen/proton transfer

The stepwise and concerted excited state intermolecular proton transfer (PT) and hydrogen transfer (HT) reactions in 2-hydroxypyridine-(NH{sub 3}){sub 2} complex in the gas phase under Cs symmetry constraint and without any symmetry constraints were performed using quantum chemical calculations. It shows that upon excitation, the hydrogen bonded in 2HP-(NH{sub 3}){sub 2} cluster facilitates the releasing of both hydrogen and proton transfer reactions along ammonia wire leading to the formation of the 2-pyridone tautomer. For the stepwise mechanism, it has been found that the proton and the hydrogen may transfer consecutively. These processes are distinguished from each other through charge translocation analysis and the coupling between the motion of the proton and the electron density distribution along ammonia wire. For the complex under Cs symmetry, the excited state HT occurs on the A″({sup 1}πσ{sup ∗}) and A′({sup 1}nσ{sup ∗}) states over two accessible energy barriers along reaction coordinates, and excited state PT proceeds mainly through the A′({sup 1}ππ{sup ∗}) and A″({sup 1}nπ{sup ∗}) potential energy surfaces. For the unconstrained complex, potential energy profiles show two {sup 1}ππ{sup ∗}-{sup 1}πσ{sup ∗} conical intersections along enol → keto reaction path indicating that proton and H atom are localized, respectively, on the first and second ammonia of the wire. Moreover, the concerted excited state PT is competitive to take place with the stepwise process, because it proceeds over low barriers of 0.14 eV and 0.11 eV with respect to the Franck-Condon excitation of enol tautomer, respectively, under Cs symmetry and without any symmetry constraints. These barriers can be probably overcome through tunneling effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2014

Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.

Power Systems↗