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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Bonds over Electrons: Proton Coupled Electron Transfer at Solid–Solution Interfaces

This Perspective argues that most redox reactions of materials at an interface with a protic solution involve net proton-coupled electron transfer (PCET) (or other cation-coupled ET). This view contrasts with the traditional electron-transferfocused view of redox reactions at semiconductors, but redox processes at metal surfaces are often described as PCET. Taking a thermodynamic perspective, transfer of an electron is typically accompanied by a stoichiometric proton, much as the chemistry of lithium-ion batteries involves coupled transfers of e – and Li + . The PCET viewpoint implicates the surface–H bond dissociation free energy (BDFE) as the preeminent energetic parameter and its conceptual equivalents, the electrochemical ne – /nH + potential versus the reversible hydrogen electrode (RHE) and the free energy of hydrogenation, ΔG° H . These parameters capture the thermochemistry of PCET at interfaces better than electronic parameters such as Fermi energies, electron chemical potentials, flatband potentials, or band-edge energies. A unified picture of PCET at metal and semiconductor surfaces is presented. Exceptions, limitations, implications, and future directions motivated by this approach are described.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Changes in high-latitude surface energy balance driven by snowpack and vegetation dynamics under warmer climate

With rapid climate warming, expected changes in snowpack and vegetation will alter the seasonal surface albedo of high-latitude ecosystems. The extent to which these albedo changes may affect surface energy balances and thus soil temperatures is uncertain, but represents a potentially important component of ecosystem feedbacks to climate change. Here, we apply a well-tested process-rich ecosystem model, ecosys , to examine changes in seasonal surface albedo and soil temperature driven by climate-induced snowpack and vegetation changes across Alaska under a warmer twenty-first century climate. Under the Representative Concentration Pathway 8.5 climate change scenario, the modeled changes in surface albedo exhibited large seasonal and spatial variations. We found spring albedo decreases driven by increases in snow-free periods (>20 d) and an extended growing season length that resulted in greater gains in leaf area index (LAI) in most parts of Alaska. In contrast, we modeled increases in summer and winter albedo (despite modeled increases in LAI) across much of the boreal forest due to an increased proportion of aspen, which has a higher leaf albedo than the currently dominant black spruce. Modeled latent heat fluxes generally increase across the twenty-first century, particularly during the spring and summer. Overall, climate warming and changes in surface energy fluxes resulted in a 3.5 ± 0.50 °C increase in spatial- and annual-averaged top 10 cm surface soil temperatures across Alaskan ecosystems by the year 2100, with larger increases in tundra than boreal forest regions. We conclude that under warmer climates, seasonal variations in albedo and surface energy fluxes are particularly pronounced during the spring and summer, driven by changes in snowpack and vegetation dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

GeoThermalCloud: Machine Learning for Geothermal Resource Exploration

Geothermal is a renewable energy source that can provide reliable and flexible electricity generation for the world. In the past decade, the U.S. Geological Survey's resource assessments, Play Fairway Analyses (PFA), and GeoVision report by the U.S. Department of Energy's Geothermal Technologies Office provided insights on enormous untapped potential for geothermal energy to contribute to the U.S. domestic energy needs. The past studies identified that geothermal resources without surface expression (e.g., blind/hidden hydrothermal systems) comprise a huge potential. These blind systems can significantly increase power generation. But a primary challenge is locating and quantifying these hidden resources, which do not have any thermal manifestations on the surface. PFA has successfully identified some blind systems in the western USA (e.g., specific locations in the Great Basin region within Nevada). However, a comprehensive search for these blind systems can be time-consuming, expensive, and resource-intensive with a low probability of success. Accelerated discovery of these blind resources is needed with growing energy needs and higher chances of exploration success. Recent advances in machine learning (ML) have shown promise in shortening the timeline for this discovery. This paper presents a novel ML-based methodology for geothermal exploration towards PFA applications. Our methodology is provided through our open-source ML framework called GeoThermalCloud \url{https://github.com/SmartTensors/GeoThermalCloud.jl}. GeoThermalCloud uses a series of unsupervised, supervised, and physics-informed ML methods available in SmartTensors AI platform \url{https://github.com/SmartTensors}. Here, the presented analyses are performed using our unsupervised ML algorithm called NMF$k$, which is available in the SmartTensors AI platform. Our ML algorithm facilitates the discovery of new phenomena, hidden patterns, and mechanisms that helps us to make informed decisions. Moreover, the GeoThermalCloud enhances the collected PFA data and discovers signatures representative of geothermal resources. Through GeoThermalCloud, we were able to identify hidden patterns in the geothermal field data needed for the efficient discovery of blind systems. Crucial geothermal signatures often overlooked in traditional PFA are extracted using GeoThermalCloud and analyzed by the subject matter experts to provide ML-enhanced PFA, which is informative for efficient exploration. We applied our ML methodology on various open-source geothermal datasets within the U.S. (some of these are collected by past PFA work), and the results provide valuable insights on resource types within those explored regions. This ML-enhanced workflow makes GeoThermalCloud attractive for the geothermal community to improve existing datasets and extract valuable information often unnoticed during geothermal exploration.

machine learning (ML), geothermal energy↗
DOE OSTI2021

Determining the Structure-Property Relationships of Quasi-Two-Dimensional Semiconductor Nanoplatelets.

We report a theoretical study of CdSe nanoplatelets aimed at identifying the main factors determining their photophysical properties. Using atomic configurations optimized with density functional theory calculations, we computed quasiparticle and exciton binding energies of nanoplatelets with two to seven monolayers. We employed many body perturbation theory at the GW level and solved the Bethe-Salpeter equation to obtain absorption spectra and excitonic properties. Our results, which agree well with recent experiments, were then used to design a model that allows us to disentangle the effects of quantum confinement, strain induced by passivating ligands, and dielectric environment on the electronic properties of nanoplatelets. We found that, for the model to accurately reproduce our first principle results, it is critical to account for surface stress and consider a finite potential barrier and energy-dependent effective masses when describing quantum confinement. Our findings call into question previous assumptions on the validity of an infinite barrier to describe carrier confinement in nanoplatelets, suggesting that it may be possible to optimize interfacial charge transfer and extraction by appropriately choosing passivating ligands. The model developed here is generalizable to core-shell platelets and enables the description of system sizes not yet directly treatable by first-principles calculations.

Greenwood, Arin R.↗
NASA NTRS2005

An Overview of Wind-Driven Rovers for Planetary Exploration

The use of in-situ propulsion is considered enabling technology for long duration planetary surface missions. Most studies have focused on stored energy from chemicals extracted from the soil or the use of soil chemicals to produce photovoltaic arrays. An older form of in-situ propulsion is the use of wind power. Recent studies have shown potential for wind driven craft for exploration of Mars, Titan and Venus. The power of the wind, used for centuries to power wind mills and sailing ships, is now being applied to modern land craft. Efforts are now underway to use the wind to push exploration vehicles on other planets and moons in extended survey missions. Tumbleweed rovers are emerging as a new type of wind-driven science platform concept. Recent investigations by the National Aeronautics and Space Administration (NASA) and Jet Propulsion Laboratory (JPL) indicate that these light-weight, mostly spherical or quasi-spherical devices have potential for long distance surface exploration missions. As a power boat has unique capabilities, but relies on stored energy (fuel) to move the vessel, the Tumbleweed, like the sailing ships of the early explorers on earth, uses an unlimited resource the wind to move around the surface of Mars. This has the potential to reduce the major mass drivers of robotic rovers as well as the power generation and storage systems. Jacques Blamont of JPL and the University of Paris conceived the first documented Mars wind-blown ball in 1977, shortly after the Viking landers discovered that Mars has a thin CO2 atmosphere with relatively strong winds. In 1995, Jack Jones, et al, of JPL conceived of a large wind-blown inflated ball for Mars that could also be driven and steered by means of a motorized mass hanging beneath the rolling axis of the ball. A team at NASA Langley Research Center started a biomimetic Tumbleweed design study in 1998. Wind tunnel and CFD analysis were applied to a variety of concepts to optimize the aerodynamic characteristics of the Tumbleweed Rovers. Bare structures, structures carrying sails and a tumbleweed plant (of the Salsola genus) were tested in Langley's wind tunnels. Thomas Estier of the Swiss Federal Institute of Technology developed a memory metal collapsible structure, the Windball. Numerous other researchers have also suggested spherical rovers.

Hajos, Gregory A.↗
DOE OSTI2023

Insights into solvent and surface charge effects on Volmer step kinetics on Pt (111)

Abstract The mechanism of pH-dependent hydrogen oxidation and evolution kinetics is still a matter of significant debate. To make progress, we study the Volmer step kinetics on platinum (111) using classical molecular dynamics simulations with an embedded Anderson-Newns Hamiltonian for the redox process and constant potential electrodes. We investigate how negative electrode electrostatic potential affects Volmer step kinetics. We find that the redox solvent reorganization energy is insensitive to changes in interfacial field strength. The negatively charged surface attracts adsorbed H as well as H + , increasing hydrogen binding energy, but also trapping H + in the double layer. While more negative electrostatic potential in the double layer accelerates the oxidation charge transfer, it becomes difficult for the proton to move to the bulk. Conversely, reduction becomes more difficult because the transition state occurs farther from equilibrium solvation polarization. Our results help to clarify how the charged surface plays a role in hydrogen electrocatalysis kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Catalytic resonance theory: Circumfluence of programmable catalytic loops

Chemical reactions on heterogeneous catalyst surfaces exhibit complex networks of elementary reactions with multiple pathways to fluid phase products, sometimes leading to surface reaction loops consisting of a closed cycle reaction pathway. While conventional catalysts at steady state exhibit zero net flux in either direction around a catalytic loop, the loop turnover frequency of three-species surface loops was evaluated in this work via microkinetic modeling to assess the reaction loop behavior resulting from a catalytic surface oscillating between two or more surface energy states. For dynamic heterogeneous catalysts undergoing applied oscillations of surface energy (i.e., programs), surface reaction loops of three species were shown to exhibit non-zero net flow of molecules around the loop, with the extent of loop turnover frequency varying with the applied frequency and amplitude of a sinusoidal or square wave oscillation. Alternatively, some dynamic surface reactions exhibited oscillations only between two surface species or resulted in surfaces covered by a single species at all times. Here, more complex behavior was observed for dynamic surface programs of three distinct electronic states, with the temporal order of applied states controlling the direction of flow of molecules within a three-molecule surface loop. Catalytic loops have the potential to limit overall catalytic reaction rates and use energy in programmable catalysts, while some applications could purposely impose non-zero loop turnover frequency for improved surface reaction control.

Catalysis↗
NASA NTRS1991

Application of physical adsorption thermodynamics to heterogeneous chemistry on polar stratospheric clouds

Laboratory isotherms for the binding of several nonheterogeneously active atmospheric gases and for HCl to water ice are translated into adsorptive equilibrium constants and surface enthalpies. Extrapolation to polar conditions through the Clausius Clapeyron relation yields coverage estimates below the percent level for N2, Ar, CO2, and CO, suggesting that the crystal faces of type II stratospheric cloud particles may be regarded as clean with respect to these species. For HCl, and perhaps HF and HNO3, estimates rise to several percent, and the adsorbed layer may offer acid or proton sources alternate to the bulk solid for heterogeneous reactions with stratospheric nitrates. Measurements are lacking for many key atmospheric molecules on water ice, and almost entirely for nitric acid trihydrate as substrate. Adsorptive equilibria enter into gas to particle mass flux descriptions, and the binding energy determines rates for desorption of, and encounter between, potential surface reactants.

Elliott, Scott↗
DOE OSTI2022

Surface Wave Based Non-conductor-contact Reflectometry Method for Insulation and Jacket Damage Detection in Multi-Conductor Cables

This paper presents a non-conductor-contact surface wave reflectometry technique to locate insulation and jacket damage on multi-conductor cables at a distant location from the sensor. Simulation studies were conducted using Ansys high frequency structure simulator (HFSS). A GHz range surface wave launcher was employed such that maximum surface wave energies were confined in the insulation layer while minimizing attenuation. The wave launcher can potentially be mounted on the outer surface of live cables or cable conduits and requires no physical connection to the conductors. Multiple simulations involving a 4 GHz wave launcher and a three-conductor cable with an 8 mm outer diameter were carried out demonstrating the efficacy of the proposed method. Water leak and different types of insulation/jacket damage were simulated and detected.

reflectometry, multi-conductor cable, frequency do↗
NASA NTRS1987

Thermal response of integral multicomponent composites to a high-energy aerothermodynamic heating environment with surface temperature to 1800 K

Laminated composite insulations developed for potential use on advanced spacecraft operating between GEO and LEO were tested in an aerothermodynamic environment simulating an AOTV aerobraking maneuver (altitude 82.3 km and velocity = 9.0 km/s). Comparisons are discussed between these data and predictions of in-depth temperature response using dynamical thermal conductivity values to 2000 K.

Stewart, David A.↗
NASA NTRS1981

Boundary conditions which lead to excitation of instabilities in plasma simulations

Two examples of two-dimensional electrostatic particle-code simulations are shown in which one exhibits characteristics of a stable plasma while the other exhibits unstable, long wavelength plasma oscillations. The only difference between the two simulations is a change in the boundary condition on the electrostatic potential. An energy theorem is derived which shows that the rate of change of field and particle energy within a closed volume is related to a surface integral involving the electrostatic potential and the normal component of the electric current. An analytic theory is developed for a one-dimensional plasma to show how boundary effects can excite spurious plasma instabilities. The theory is tested with a series of one-dimensional plasma simulations. Finally, practical considerations on means of avoiding the non-physical instabilities in simulation plasmas are given.

Swift, D. W.↗
NASA NTRS1991

Surface disordering of Pb(110)

A molecular dynamics simulation of Pb(110), using embedded atom method energy functional and two-body potential derived for the purpose, shows that near 400 K the three surface layers begin to disorder well before the bulk (interior) layers. Transfer of atoms from the first subsurface layer to the surface layer occurs. Disordering propagates beyond the top three layers above 550 K, accompanied by formation of an adlayer and vacancies in the top three layers. Behavior of the two-dimensional layer structure factors indicates that disordering is anisotropic. Simulation results are consistent with experimental observations of surface roughening near 400 K and more extensive surface ordering above 525 K. Results are consistent with simulations for Ni and Al.

Tibbits, P.↗
DOE OSTI2021

The role of surfaces in flexoelectricity

We develop the relationship between the strain derivative of the mean-inner potential and surface contributions to flexoelectricity, identifying the true surface-specific component of the flexoelectric response of finite samples. Density functional theory calculations on a range of experimentally observed, low energy SrTiO 3 , MgO, and Si surfaces demonstrate that the mean-inner potential and its contributions to flexoelectricity are sensitive to small differences in surface structure, chemistry, and adsorbates. We also introduce a method to estimate mean-inner potential contributions to flexoelectricity using electron scattering factors and use this approximation to predict total flexoelectric responses for a variety of insulators. Strategies to experimentally disentangle bulk and surface flexoelectric terms are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

A coupled channel study of HN2 unimolecular decay based on a global ab initio potential surface

The unimolecular decay lifetimes of several vibrational states of HN2 are determined on the basis of an accurate coupled channel dynamics study using a global analytical potential surface. The surface reproduces the ab initio points with an rms error of 0.08 kcal/mol for energies below 20 kcal/mol. Modifications to the potential that describe the effect of improving the basis set in the ab initio calculations are provided. Converged coupled channel calculations are performed for the ground rotational state of HN2 to determine the lifetimes of the lowest ten vibrational states. Only the ground vibrational state (000) and first excited bend (001) are found to have lifetimes longer than 1 ps. The lifetimes of these states are estimated at 3 x 10 to the -9th and 2 x 10 to the -10th s, respectively. Variation of these results with quality of the ab initio calculations is not more than a factor of 5.

Koizumi, Hiroyasu↗
NASA NTRS2001

Detection of Chamber Conditioning by CF4 in the GEC Cell

During oxide etch processes, buildup of fluorocarbon residues on reactor sidewalks can cause to drift and will necessitate time for conditioning and cleaning of the reactor. Various measurements in CF4 and Ar plasmas are made in an attempt to identify a metric able to indicate the chamber condition. Mass spectrometry and a Langmuir probe shows that the buildup of fluorocarbon films on the reactor surface causes a decrease in plasma floating potential, plasma potential, and ion energy in argon plasmas. This change in floating potential is also observed in CF4 plasma operation, and occurs primarily during the first hour and a half of plasma operation. A slight rise in electron density is also observed in the argon plasmas. Because the change is seen in an argon plasma, it is indicative of altered physical, not chemical, plasma-surface interactions. Specifically, the insulating films deposited on metal surfaces alter the electromagnetic fields seen by the plasma, affecting various parameters including the floating potential and electron density. An impedance probe placed on the inductive coil shows a slight reduction in plasma impedance due to this rising electron density. The optical emission of several species, including CF, C2, atomic Si and atomic C, is also monitored for changes in density resulting from the buildup of film on the chamber wall. Changes in the optical emission spectrum are comparable to the noise levels in their measurement.

Cruden, Brett A.↗
DOE OSTI2022

Nanostructures evolution assessment and spectroscopic properties modification induced by electronic energy loss in KTaO 3 crystal

Modifications of micro/nanostructure and photoelectric properties under swift ion irradiation (645 MeV Xe 35+ ) of KTaO 3 crystal with varying electronic energy losses (7.2–31.4 keV/nm) and ion velocities (0.18–5.00 MeV/u) have been studied by combining experimental and calculated approaches. The i-TS calculations combined with molecular dynamics simulations are compared with the experimental observations, revealing the inner track fine structures from individual spherical defects to continuous ion tracks with core–shell morphologies, and a quantitative relationship, including the melting (0.42 eV/atom), damage (0.75 eV/atom), and amorphous (1.71 eV/atom) thresholds, is established to successfully predict the inner disorder/amorphous proportions and track damage morphologies. The surface nanostructures of nanohillocks (isolated or partial overlaps) and nanopits (serious overlaps) directly depend on the combined action of the deposited potential and kinetic energies of incident ions, which induce local melting and sublimation in the near-surface region. Owing to the decreased recombination and the increased separation efficiency between electrons and holes, the higher photogenerated charge carrier mobility enhanced the photocurrent effect, further optimizing the photoconductivity performance in Xe 35+ -irradiated KTaO 3 . Therefore, controlled defect engineering using the ion irradiation technique, as an effective strategy, could design tailored nanostructure systems and regulate photoelectric properties, further promoting the development of novel technological applications.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Charging characteristics of silica fabrics

The charge dissipation mechanism of silica fabrics and silica fabric/Aluminum composites was studied by means of various sample configurations tested under monoenergetic electron beams at energies between 5 and 20 keV. Grounding of the aluminum rear face of the composite is necessary in order to ensure a good electrostatic performance. The surface potentials are dependent on the flux rate in the range 10 pA -cm(2-) to 3 nA cm(-2); they are the highest at the lowest flux rate. Strong discharges have been evidenced at 20 keV but do not occur under 15 keV electrons. A substantial decrease in the surface potential of the sample is observed every time that an irradiation by low energy electrons ( 2 to 4 keV) is performed simultaneously with the irradiation by medium-energy electrons (10 to 20 keV). Silica fabrics and composites are very sensitive of contamination or contamination-plus-irradiation effects.

Levy, L.↗
DOE OSTI2025

Design, optimization, and validation of a triply periodic minimal surface based heat exchanger for extreme temperature applications

Heat exchanger (HX) innovation offers potential for significant improvements in energy efficiency for a host of applications including but not limited to aviation and power generation cycles. Triply Periodic Minimal Surfaces (TPMS) have received significant attention in recent years due to their incredibly high surface area density, which makes them very attractive from a heat transfer point of view. Recent efforts have largely focused on thermal-hydraulic characterization of the many available TPMS and the testing of small-scale HX prototypes. However, practical implementation remains largely unexplored, partially due to the extreme computational cost associated with accurately simulating these complex structures. In this work, we present the design, simulation, and optimization of a TPMS-HX for high temperature (900 °C) and pressure (25 MPa) applications. Detailed analysis of HX sub-sections is conducted to define the smallest repeatable section which may be used to characterize the thermal-hydraulic performance of the entire HX, enabling rapid design and iteration with significantly reduced computational cost. Compared to preliminary results for a water-to-water experiment, calibrated heat transfer and pressure drop predictions were within ±5 % and ±10 %, respectively. Optimization results show a 10x increase in volumetric power density over the initial design, which is verified against a parametric exhaustive search of the HX design space. Furthermore, it was found that reducing the unit cell hydraulic diameter cell plays the largest role in increasing heat transfer, increasing the surface area density and enabling a more compact and efficient HX.

42 ENGINEERING↗