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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Methanol Decomposition on Copper Surfaces under Ambient Conditions: Mechanism, Surface Kinetics, and Structure Sensitivity

Here, we study the adsorption of methanol vapor under ambient pressure and temperature conditions on low-index Cu surfaces using surface-sensitive infrared (IR) and X-ray spectroscopy techniques. The first step of methanol decomposition, i.e. , breaking of the O—H bond to form surface-bound methoxy, readily occurs under ambient conditions. Time-lapse IR spectra clearly indicate a gradually decreasing methoxy coverage, which does not obey well established kinetic models. We rationalize the initial temperature-independent, high, nonequilibrium coverage of methoxy by a H-bonded methanol assembly in the precursor state. A temperature-dependent equilibrium coverage is achieved as the excess methoxy is eliminated gradually via further dehydrogenation to CO that desorbs to the gas phase. The kinetics of this process displays a significant structure sensitivity with considerably faster kinetics on the Cu(110) surface compared to Cu(111) and Cu(100) surfaces.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Plasma-Catalyst Reactivity Control of Surface Nitrogen Species through Plasma-Temperature-Programmed Hydrogenation to Ammonia

Nonthermal plasma activation of N 2 can facilitate nitrogen adsorption on metal catalysts at low bulk temperatures and atmospheric pressure. Here, we apply a plasma-assisted temperature-programmed reaction (plasma-TPRxn) for ammonia (NH 3 ) synthesis using sequential exposure of a silica-supported metal catalyst to N 2 plasma followed by thermal hydrogen treatment while ramping the temperature to decouple the plasma activation of N 2 from surface catalyzed hydrogenation steps. This approach eliminates the effects from bulk plasma phase reactions, thereby allowing for direct interrogation of plasma activated nitrogen on the active metal surfaces. We confirm previously reported spectroscopic observations that show plasma-generated surface nitrogen can be converted to NH 3 through surface catalyzed pathways. Further, we demonstrate that the ammonia desorption peak temperature is sensitive to metal, with Pt desorbing NH 3 at the lowest temperature. Unsteady state microkinetic models of desorption kinetics as a function of initial N coverage and metal recover observed trends in NH 3 desorption temperatures and confirm that observed results reflect hydrogenation of plasma-induced N accommodation at each surface. In total, we show that the hydrogenation ability of the catalyst after plasma activation of N 2 is responsible for the reactivity trends observed in plasma-assisted NH 3 synthesis.

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

Influence of AA6061 surface preparation on the resistance to surface degradation of thermally grown boehmite films

Understanding substrate–coating interactions is crucial for designing durable, corrosion-resistant systems. This study investigates the effects of surface treatments— polishing, acid etching, and alkaline etching—on AA6061 aluminum alloy and its thermally grown boehmite coatings. Surface treatments were found to significantly alter boehmite film properties by modifying the alloy’s surface composition. X-ray photoelectron spectroscopy revealed a 10% alumina drop after acid etching alongside chemisorbed species formation in wet treatments. Structural analysis, including grazing incidence X-ray diffraction and TEM, showed α-Al 2 O 3 formation on polished surfaces, improving wear resistance but inducing cathodic E corr shifts, pointing to higher corrosion susceptibility. In contrast, acid and alkaline etching produced anodic E corr shifts with stable, pit-free films observed via potentiodynamic scans. Electrochemical impedance spectroscopy highlighted reduced oxide resistance with extended boehmite growth. The findings emphasize the role of surface pre-treatments and boehmite optimization in balancing durability and corrosion resistance for AA6061 substrates.

AA6061↗
DOE OSTI2022

Laser-based ultrasound interrogation of surface and sub-surface features in advanced manufacturing materials

Abstract Structures formed by advanced manufacturing methods increasingly require nondestructive characterization to enable efficient fabrication and to ensure performance targets are met. This is especially important for aerospace, military, and high precision applications. Surface acoustic waves (SAW) generated by laser-based ultrasound can detect surface and sub-surface defects relevant for a broad range of advanced manufacturing processes, including laser powder bed fusion (LPBF). In particular, an all-optical SAW generation and detection configuration can effectively interrogate laser melt lines. Here we report on scattered acoustic energy from melt lines, voids, and surface features. Sub-surface voids are also characterized using X-ray Computed Tomography (CT). High resolution CT results are presented and compared with SAW measurements. Finite difference simulations inform experimental measurements and analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces

Hydriding corrosion of plutonium leads to surface cracking, pitting, and ultimately structural failure. Laboratory experiments demonstrate that hydriding begins on the surface or near the subsurface of plutonium. However, there has not yet been a systematic evaluation of hydrogen surface coverage on plutonium. In this work, we compute the surface energies of the low facet surfaces of face-centered cubic δ-Pu. The adsorption free energies of expected hydrogen structures at low and high coverage are presented along with the likely progression for filling sites as the H 2 partial pressure increases. Implications for near-equilibrium pressure hydride nucleation and non-equilibrium millibar pressure hydriding are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Investigation of Gas Turbine Internal Cooling Using Supercritical CO 2 —Effect of Surface Roughness and Channel Aspect Ratio

In this paper, an experimental and numerical investigation of internal cooling channels with rib turbulators is presented with sCO 2 as the working fluid at process conditions (pressure-20.7 MPa and temperature up to 150 °C). The effect of channel aspect ratio up to 2:1 on thermal-hydraulic performance is explored in additively manufactured rectangular channels and square channels, both with and without 60 deg ribs on the top and bottom sides. The Wilson-plot method is employed to experimentally measure channel-averaged Nusselt number over a Reynolds number range up to 370,000. The friction factor is calculated from pressure drop and mass flow rate and additionally, the overall thermal performance factor (TPF) is reported. A companion computational fluid dynamics (CFD) simulation is performed for the rib turbulated cooling configurations reported in the experiments using the Reynolds average Navier–Stokes-based turbulence model. The objective of the numerical study is to gain insight into the local heat transfer augmentation in the ribbed channels as a result of varying the aspect ratio, channel configuration (square versus rectangular), operating conditions (Reynolds number) and the surface roughness, an inherent outcome of the additive manufacturing process. Surface roughness is simulated using sand grain roughness height (K S ) calculated from the experimental data, and a comparison is presented with the corresponding channel configuration with varying surface roughness heights starting from smooth surfaces (K S = 0). Experimental results indicate that the heat transfer augmentation is negligible in the rectangular channels with ribs on the long side compared to the square channel. However, it is enhanced by 60% in comparison to placing ribs on the shorter side. The TPF remains constant at around 1 for the entire range of Reynolds numbers consistent with prior work at the National Energy Technology Laboratory (NETL). Here, the simulation results highlight that increased surface roughness can have a favorable considerable influence on Nusselt number and overall thermal performance enhancement.

42 ENGINEERING↗
DOE OSTI2020

Surface reservoirs dominate dynamic gas-surface partitioning of many indoor air constituents

Human health is affected by indoor air quality. One distinctive aspect of the indoor environment is its very large surface area that acts as a poorly characterized sink and source of gas-phase chemicals. In this work, air-surface interactions of 19 common indoor air contaminants with diverse properties and sources were monitored in a house using fast-response, on-line mass spectrometric and spectroscopic methods. Enhanced-ventilation experiments demonstrate that most of the contaminants reside in the surface reservoirs and not, as expected, in the gas phase. They participate in rapid air-surface partitioning that is much faster than air exchange. Phase distribution calculations are consistent with the observations when assuming simultaneous equilibria between air and large weakly polar and polar absorptive surface reservoirs, with acid-base dissociation in the polar reservoir. Chemical exposure assessments must account for the finding that contaminants that are fully volatile under outdoor air conditions instead behave as semivolatile compounds indoors.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2024

Economic assessment of a multistage surface-heated vacuum membrane distillation process for the treatment of hypersaline produced water

Here, the treatment and disposal of hypersaline produced water remains a challenge, particularly for oil and gas producers in the Permian basin where production wells generate significant amounts of wastewater, and the traditional method of injecting wastewater into disposal wells is coming under increasing scrutiny. Here we investigate the viability of using solar energy to power a multi-stage, surface heated, vacuum membrane distillation (SHVMD) with energy recovery to treat hypersaline produced wastewater from Midland, Texas. Membrane distillation is a process that can desalinate waters with high total dissolved solids concentration, and when incorporated into a system with surface heating and energy recovery can achieve high water recovery rates. Model results show that a 6-stage SHVMD system with a 54.4 % water recovery rate and a gained output ratio (GOR) of 3.28 has the potential to be economically viable when used to treat hypersaline produced water in the Permian basin. Assuming energy costs of $\$0.03$/kWh thermal and $\$0.12$kWh electric , we estimate a project net present value (NPV) of $\$225,525$ and an internal rate of return (IRR) of 13.5 % when an air cooled condensor is used to cool the distillate and a NPV of $\$570,791$ and IRR of 24.52 % when a liquid coooling source is available.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Atomic-Site-Specific Surface Valence-Band Structure from X-Ray Standing-Wave Excited Photoemission

X-ray standing-wave (XSW) excited photoelectron emission was used to measure the site-specific valence band (VB) for ½ monolayer (ML) Pt grown on a SrTiO 3 (001) surface. The XSW induced modulations in the core level (CL), and VB photoemission from the surface and substrate atoms were monitored for three ℎ⁡kl substrate Bragg reflections. The XSW CL analysis shows the Pt to have a face-centered-cubic-like cube-on-cube epitaxy with the substrate. The XSW VB information compares well to a density functional theory calculated projected density of states from the surface and substrate atoms. Altogether, this Letter represents a novel method for determining the contribution to the density of states by valence electrons from specific atomic surface sites.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Effects of Surface Hydrophobicity on Catalytic Transfer Hydrogenation of Styrene with Formic Acid in a Biphasic Mixture

Transfer hydrogenation (TH) of unsaturated hydrocarbons with formic acid (FA) is an attractive processing pathway for the reduction of lignocellulosic pyrolysis oils. The low solubility of hydrophobic bio-oil species in water and FA in oil necessitates the use of a biphasic system as the reaction environment. Here, we report the effects of Pd/silica catalyst surface wettability on the TH reaction rate. Modification of the surface with short chain (C1–C4) alkyl silanes resulted in an increase in the reaction rate as compared to the unmodified catalyst. In contrast, modification of the surface with sulfonate (hydrophilic) and C18 alkyl silanes (hydrophobic) resulted in a decrease in the reaction rate as compared to the unmodified catalyst. Here, the results are discussed in terms of the catalyst interfacial activity and relative affinity of the reagents to the Pd active sites. An observed change in the apparent reaction order in styrene for a hydrophilic catalyst suggests that changing catalyst surface wettability from hydrophilic to hydrophobic resulted in a switch from a transport-limited to a kinetic-limited reaction regime.

09 BIOMASS FUELS↗
DOE OSTI2024

Effects of Surface Turbulence Flux Parameterizations on the MJO: The Role of Ocean Surface Waves

This study investigates the sensitivity of the Madden–Julian oscillation (MJO) to changes to the bulk flux parameterization and the role of ocean surface waves in air–sea coupling using a fully coupled ocean–atmosphere–wave model. The atmospheric and ocean model components of the Energy Exascale Earth System Model (E3SM) are coupled to a spectral wave model, WAVEWATCH III (WW3). Two experiments with wind speed–dependent bulk algorithms (NCAR and COARE3.0a) and one experiment with wave-state-dependent flux (COR3.0a-WAV) were conducted. We modify COARE3.0a to include surface roughness calculated within WW3 and also account for the buffering effect of waves on the relative difference between air-side and ocean-side momentum flux. Differences in surface fluxes, primarily caused by discrepancies in drag coefficients, result in significant differences in MJO’s properties. While COARE3.0a has better convection–circulation coupling than NCAR, it exhibits anomalous MJO convection east of the date line. The wave-state-dependent flux (COR3.0-WAV) improves the MJO representation over the default COARE3.0 algorithm. Strong easterlies over the Pacific Ocean in COARE3.0a enhance the latent heat flux (LHFLX). This is responsible for the anomalous MJO propagation after the date line. In COR3.0a-WAV, waves reduce the anomalous easterlies, leading to a decrease in LHFLX and MJO dissipation after the date line. These findings highlight the role of surface fluxes in MJO simulation fidelity. Most importantly, we show that the proper treatment of wave-induced effects in bulk flux parameterization improves the simulation of coupled climate variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Microstructural basis for improved corrosion resistance of laser surface processed AZ31 Mg alloy

Despite their excellent strength to weight ratio, wider use of Mg alloys for light weighting applications is limited by their poor corrosion resistance, especially in chloride ion-containing environments. The present study shows improved corrosion resistance imparted by laser surface processing (LSP) of a commercial AZ31 (Mg-3Al-1Zn) alloy. Nanosecond laser processing at three different power settings was carried out on the surface of a 1 mm thick rolled AZ31 sheet. Corrosion testing based on ASTM B117 method and several other electrochemical tests indicates substantial enhancement of corrosion resistance in LSP-treated AZ31. The underlying reason behind improved corrosion resistance of LSP-AZ31 surface has been identified using a variety of characterization tools (SEM, TEM, XPS). Formation of a ~0.5 µm thick mixed metal (Mg, Al) oxide surface film together with refinement in the size and number density of Al-Mn intermetallic particles appear to be playing a major role towards improved corrosion resistance after LSP treatment of AZ31 alloy.

Jana, Saumyadeep↗
DOE OSTI2026

Systematic Evaluation of Atmospheric Forcing, Surface Datasets, and Mesh Effects on Kilometer-Scale Land Surface and River Modeling

Earth system models are advancing toward kilometer-scale resolution to capture local climate impacts and extremes. High-resolution land and river modeling depends on multiple factors, including mesh, surface datasets, and atmospheric forcing, but their relative effects at kilometer scales remain unquantified. We evaluated five Energy Exascale Earth System Model land and river configurations over the Mid-Atlantic region using two mesh (1/8° structured versus variable-resolution unstructured mesh), two surface datasets (default versus newly developed), and three atmospheric forcings (NLDAS2, MSWX, GSWP). Evaluation against satellite, reanalysis, and in situ benchmarks across water, energy, and carbon cycles quantifies how these factors affect model performance. Forcing selection produces the largest bias reductions (12-99% across variables), followed by surface datasets (7-75%) and mesh (up to 21%). Forcing effects vary by variable, with MSWX reducing biases for snow water equivalent, evapotranspiration, albedo, temperature, and gross primary productivity, GSWP for snow cover and runoff, and NLDAS for soil moisture and streamflow. The use of newly developed surface datasets improves gross primary productivity (58% bias reduction) and evapotranspiration but increase soil moisture and albedo biases due to current modeling limitations. Variable-resolution unstructured mesh improves the simulation of small-basin streamflow through better capturing drainage networks, though mesh minimally affects other land variables. These findings provide important guidance for high-resolution modeling development and actionable science.

Land and River modeling↗
DOE OSTI2024

Dynamic Surface Incorporation of Pb 2+ Ions at the Actively Dissolving Calcite (104) Surface

The reaction of dissolved Pb 2+ with calcite surfaces at near-equilibrium conditions involves adsorption of Pb 2+ and precipitation of secondary heteroepitaxial Pb-carbonate minerals. A more complex behavior is observed under far-from-equilibrium conditions, including strong inhibition of calcite dissolution, development of microtopography, and near-surface incorporation of multiple monolayers (ML) of Pb 2+ without precipitation of secondary phases [where 1 ML ≡ 1 Ca/20.2 Å 2 , the crystallographic site density of the calcite (104) lattice plane]. However, the mechanistic controls governing far-from-equilibrium reactivity are not well understood. Here, in this study, we observe the interfacial incorporation of dissolved Pb 2+ during the dissolution of calcite (104) surfaces at pH ~3.7 in a flow-through reaction cell, revealing the formation of a ~1 nm thick Pb-rich calcite layer with a total Pb coverage of ~1.4 ML. These observations of the sorbed Pb distribution used resonant anomalous X-ray reflectivity, X-ray fluorescence, and nanoinfrared atomic force microscopy. We propose that this altered surface layer represents a novel sorption mode that is stabilized by conditions of sustained disequilibrium. This behavior may significantly impact the transport of dissolved metals during disequilibrium processes occurring in acid mine drainage and subsurface CO 2 injection and, if appropriately accounted for, could improve the predictive capability of geochemical reactive-transport models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Pynta-An Automated Workflow for Calculation of Surface and Gas-Surface Kinetics

Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest, it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can be used to efficiently consider many catalysts and conditions. However, these microkinetic models require accurate estimation of many thermochemical and kinetic parameters. Manually calculating these parameters is tedious and error prone, involving many interconnected computations. Here, we present Pynta, a workflow software for automating the calculation of surface and gas–surface reactions. Pynta takes the reactants, products, and atom maps for the reactions of interest, generates sets of initial guesses for all species and saddle points, runs all optimizations, frequency, and IRC calculations, and computes the associated thermochemistry and rate coefficients. It is able to consider all unique adsorption configurations for both adsorbates and saddle points, allowing it to handle high index surfaces and bidentate species. Pynta implements a new saddle point guess generation method called harmonically forced saddle point searching (HFSP). HFSP defines harmonic potentials based on the optimized adsorbate geometries and which bonds are breaking and forming that allow initial placements to be optimized using the GFN1-xTB semiempirical method to create reliable saddle point guesses. This method is reaction class agnostic and fast, allowing Pynta to consider all possible adsorbate site placements efficiently. We demonstrate Pynta on 11 diverse reactions involving monodenate, bidentate, and gas-phase species, many distinct reaction classes, and both a low and a high index facet of Cu. Our results suggest that it is very important to consider reactions between adsorbates adsorbed in all unique configurations for interadsorbate group transfers and reactions on high index surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Understanding the Effect of Single Atom Cationic Defect Sites in an Al 2 O 3 (012) Surface on Altering Selenate and Sulfate Adsorption: An Ab Initio Study

Adsorption is a promising under-the-sink selenate remediation technique for distributed water systems. Recently it was shown that adsorption induced water network rearrangement control adsorption energetics on the α-Al 2 O 3 (012) surface. Here, we aim to elucidate the relative importance of the water network effects and surface cation identity on controlling selenate and sulfate adsorption energy using density functional theory calculations. Density functional theory (DFT) calculations predicted the adsorption energies of selenate and sulfate on nine transition metal cations (Sc–Cu) and two alkali metal cations (Ga and In) in the α-Al 2 O 3 (012) surface under simulated acidic and neutral pH conditions. We find that the water network effects had a larger impact on the adsorption energy than the cationic identity. However, cation identity secondarily controlled adsorption. Most cations decreased the adsorption energy, weakening the overall performance, the larger Sc and In cations enabled inner-sphere adsorption in acidic conditions because they relaxed outward from the surface, providing more space for adsorption. Additionally, only Ti induced Se selectivity over S by reducing the adsorbing selenate to selenite but not reducing the sulfate. Altogether, this study indicates that tuning water network structure will likely have a larger impact than tuning cation–selenate interactions for increasing adsorbate effectiveness.

Adsorption↗
DOE OSTI2021

Preparation of Ultrathin Gold Films with Subatomic Surface Roughness

Nanoscale device fabrication requires control over film growth at the atomic scale. Growth conditions must be tuned in consideration of interface parameters like chemical bonding, surface free energy, and lattice matching. In metals, electronic properties may also be utilized for control of physical parameters. Quantum size effects can induce metals to spontaneously form specific shapes and sizes according to their electronic structure. Unfortunately, such electronic growth is generally known only for a few systems and is typically only stable under cryogenic conditions. In this work, we explore a recently discovered class of electronic growth systems in which metal films are grown upon the relatively inert surfaces of van der Waals crystals. In this class of materials, the electronic growth is highly stable at room temperature and actually requires higher temperature annealing to achieve proper equilibrium. We work with the Au/MoS 2 system, which shows excellent stability and can readily form discrete and atomically flat nanostructures. Here, we show how the electronic growth modes facilitate the formation of atomically flat films with nanometer scale thickness. Here, the surface roughness of these films was found to be less than a single atom over several square microns, creating nearly perfect surfaces for studies of self-assembled monolayers or other applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗