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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Curvature-induced hydrophobicity at imogolite–water interfaces

Imogolite, a nanotubular aluminosilicate mineral, is commonly found in volcanic soils, where it exerts a control on carbon dynamics. Synthetic imogolites are used for the removal of contaminants from industrial effluents and are considered for a range of other applications including gas adsorption and functionalised heterogeneous catalysts. In spite of their environmental and industrial relevance, the properties of imogolite–water interfaces remain poorly understood. In this work, an experimental and computational study is presented in which the structure and energetics of water are characterized on the curved external surface of imogolite and the hydrophilicity of this surface is contrasted with that of gibbsite, its planar counterpart. Atomic force spectroscopy experiments show that in spite of their identical surface structure, imogolite has a lower hygroscopicity than gibbsite. Molecular dynamics simulations provide an explanation for this observation: the curvature of imogolite prevents the formation of in-plane H-bonds along the directions of the nanotube circumference, lowering the enthalpy of adsorption of water molecules. The different arrangement of surface H-bonds and the resulting differences in hydration properties also affects the acidity constants of surface hydroxyl groups. This ‘nanotube effect’ may be relevant to other nanotubular systems with high curvatures, potentially impacting their wetting properties, their colloidal stability and their affinity towards hydrophobic organic moieties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Plasmonic formation mechanism of periodic 100-nm-structures upon femtosecond laser irradiation of silicon in water

The formation of laser-induced periodic surface structures (LIPSS) upon irradiation of silicon by multiple (N = 100) linearly polarized Ti:sapphire femtosecond laser pulses (duration τ = 30 fs, center wavelength λ{sub 0} ∼ 790 nm) is studied experimentally in air and water environment. The LIPSS surface morphologies are characterized by scanning electron microscopy and their spatial periods are quantified by two-dimensional Fourier analyses. It is demonstrated that the irradiation environment significantly influences the periodicity of the LIPSS. In air, so-called low-spatial frequency LIPSS (LSFL) were found with periods somewhat smaller than the laser wavelength (Λ{sub LSFL} ∼ 0.7 × λ{sub 0}) and an orientation perpendicular to the laser polarization. In contrast, for laser processing in water a reduced ablation threshold and LIPSS with approximately five times smaller periods Λ{sub LIPSS} ∼ 0.15 × λ{sub 0} were observed in the same direction as in air. The results are discussed within the frame of recent LIPSS theories and complemented by a thin film based surface plasmon polariton model, which successfully describes the tremendously reduced LIPSS periods in water.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Modeling Heterogeneity in UO 2 Nanoparticles Using X‐ray Absorption Spectroscopy

Abstract EXAFS provides the capability to interrogate nanoparticle (NP) structure in atomistic detail without relying on long‐range crystallinity. There is a limitation in that EXAFS provides averaged structural information, making it difficult to separate a small amount of heterogeneous structure from bulk. In this work, models were developed to extract surface‐specific information from conventional EXAFS measurements collected on UO 2 NPs of varying size. Specifically, the surface terminating species of UO 2 NPs was determined from comparison of coordination numbers with geometric models while the origin of static disorder was interrogated from user‐defined simulations. Results show that the degree of oxygenation on the NP surface does not significantly deviate from bulk surface and that static disorder is highly enhanced in NP surface layers but cannot be attributed to surface relaxation effects alone. The approach described herein has the potential to be adapted to a range of inorganic NP systems to interrogate surface structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Algebraic surface grid generation in three-dimensional space

An interactive program for algebraic generation of structured surface grids in three dimensional space was developed on the IRIS4D series workstations. Interactive tools are available to ease construction of edge curves and surfaces in 3-D space. Addition, removal, or redistribution of points at arbitrary locations on a general 3-D surface or curve is possible. Also, redistribution of surface grid points may be accomplished through use of conventional surface splines or a method called 'surface constrained transfinite interpolation'. This method allows the user to redistribute the grid points on the edges of a surface patch; the effect of the redistribution is then propagated to the remainder of the surface through a transfinite interpolation procedure where the grid points will be constrained to lie on the surface. The program was written to be highly functional and easy to use. A host of utilities are available to ease the grid generation process. Generality of the program allows the creation of single and multizonal surface grids according to the user requirements. The program communicates with the user through popup menus, windows, and the mouse.

Warsi, Saif↗
DOE OSTI2020

Stronger field-emission science via coupling novel nanoscale imaging techniques

We implemented a vacuum field emission electron microscope (FEM) using the electron optics of a low-energy /photoemission electron microscope (LEEM/PEEM). Historically, there have been other FEM hardware platforms, and the distinctive feature of our method is that it integrates with the LEEM/PEEM and associated techniques, enabling a powerful multi-capability toolset for studying fundamental materials properties underpinning field emission (FE) and vacuum arc initiation. Typically, LEEM is used to image surface structure, which influences both work function and electric field distribution near a surface, while PEEM is used to map photoelectric work function across a surface. Our FEM adds the capability for spatially-correlated coincident-site measurements of FE currents to go-along with structure and work function. LEEM, PEEM, and our FEM implementation achieve nanoscale spatial resolution relevant for materials studies in nanoscience/engineering. Our approach requires a straightforward calibration of the electron optics to enable focused FEM imaging under intentional electric field variation. We demonstrate the FEM approach by imaging field emitter arrays relevant for vacuum nanoelectronics. We demonstrate submicron spatial resolution and dynamic measurement of FE versus applied electric field. We anticipate this capability will enable fundamental structure-function studies of FE and arc initiation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Photocatalytic degradation of cooking fume on a TiO2-coated carbon nanotubes composite filter

Highlights: • The TiO{sub 2}-coated carbon nanotube composite filter was fabricated for treating cooking fume particles. • MWCNTs formed a network-like structure surface layer of composite filter. • The composite filter showed high surface area. • The composite filter was tested in oleic acid decomposition reaction. • Parallel reaction mechanism was attempted to describe oleic acid degradation. A TiO{sub 2}/MWCNTs/Al{sub 2}O{sub 3}/NF (TiO{sub 2} nanoparticles/multi-walled carbon nanotubes /Al{sub 2}O{sub 3}-modified nickel foams) composite filter was prepared through grown of MWCNTs upon Al{sub 2}O{sub 3}-modified nickel foams using chemical vapor deposition (CVD) method and then coated TiO{sub 2} nanoparticles onto MWCNTs using dip-coating method. The MWCNTs forms a network-like structure on the surface layer of composite filter. The BET surface area of TiO{sub 2}/MWCNTs/Al{sub 2}O{sub 3}/NF composite filter is more than 375 times higher than that of the pristine nickel foam. The degradation performance of oil particles was evaluated. Under optimized reaction conditions, 90% of the oleic acid on the filter was decomposed after 25 h. In addition, the effect of reaction temperature and light intensity were studied. Increased reaction temperature and light intensity were found to significantly improve the degradation rate and restrain the formation of refractory product. Furthermore, a parallel reaction kinetic model was adopted for degradation of oleic acid on the composite filter. The composite filter can reduces the accumulation of oil particles on the filter and the energy consumption of the filter. This approach proposes a new way to treat the cooking fume emission at residential building roofs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

In-situ thermodynamics measurements at metal oxides-solution interfaces using Flow Adsorption Microcalorimetry.

Mineral-fluid interfaces are the principal sites of geochemical processes near Earth’s surface, hosting chemical reactions that play a fundamental role in (bio)geochemical cycles and in the fate and transport of anthropogenic contaminants, and that effectively control the compositions of soil and water environments. These complex interfaces are critical for our energy and environmental future. The mineral-fluid interface has been studied in an unprecedented level of detail with both experimental and computational approaches, separately and in combination. However, conspicuously missing from studies of the mineral-fluid interface are direct measurements of the energies of ion sorption and exchange. The literature on energetics and enthalpies of exchange, adsorption, dissolution, precipitation, and surface protonation reactions, especially those directly supported by experimental data, remains scarce despite their fundamental nature. The overarching goal of this project is to complete a systematic study of the thermodynamics properties of interfacial reactions at four MO surfaces (Rutile (α-TiO2), Quartz (SiO2), boehmite (γ-AlOOH) and goethite (α-FeOOH)) through the application and construction of novel flow adsorption microcalorimetry techniques and instrumentations. These unique and specialized microcalorimeters will operate at various temperatures and solution chemical compositions allowing for in-situ measurements across metal oxides and ligands of various characteristics. The overall research goal will be accomplished by completing the following three specific objectives (O): O1) Determine the energetics of surface protonation and deprotonation, ion exchange and ligand sorption reactions; O2) Investigate the surface charge thermodynamic properties under a range of temperature and solution chemical compositions; and O3) Develop predictive trends of the interplay between MO structure, surface coverage and surface reactivity. In addition to key thermodynamics parameters, calorimetric measurements provide a wealth of mechanistic information about reactions energetics and kinetics, surface charge characteristics, and structure-reactivity or selectivity relationships, all obtained in-situ and in real-time. This report includes science highlights from various projects completed over the performance period of the project. Also listed are dissemination opportunities, people supported on the grant and the impact on available physical resources and the discipline as a whole.

58 GEOSCIENCES↗
DOE OSTI2019

Long-Lived Photocatalysis Centers Created in ZnO via Resonant Exciton Excitation

ZnO together with TiO{sub 2} is a main photocatalyst for various redox reactions to convert light energy into a chemical one and to purify the environment. Intrinsic surface defects in ZnO—the vacancies in anionic and cationic sublattices (F-type and V-type centers)—allow creation of long-lived (up to 10{sup 3} s) photocatalysis centers and, therefore, tenfold increase in quantum yield of reactions. Slow surface states—the photocatalysis centers—appear via diffusion of electrons and holes generated during the interband transitions in the bulk of a photoactivated sample. The transfer efficiency, however, decreases sharply because of recombination of charge carriers and losses during overcoming the surface Schottky barrier. Neutral energy carriers—excitons—were used in this work to decrease these losses during the energy transfer to a surface. High exciton binding energy in ZnO (60 meV) allows it to move at room temperature without decay. The exciton energy loss for radiation is effectively decreased in our experiments via formation of a 2D surface structure. The results confirm high efficiency of exciton channel to form surface long-lived photocatalysis F-centers and V‑centers during the photoadsorption and photodesorption processes of oxygen, which simulate full cycle of a redox photocatalytic reaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Extensional tectonics on continents and the transport of heat and matter

Intracontinental zones of extensional tectonic style are commonly of finite width and length. Associated sedimentary troughs are fault-controlled. The evolution of those structures is accompanied by volcanic activity of variable intensity. The characteristic surface structures are usually underlaid by a lower crust of the transitional type while deeper subcustal areas show delayed travel times of seismic waves especially at young tectonic provinces. A correspondence between deep-seated processes and zones of continental extension appears obvious. A sequential order of mechanisms and their importance are discussed in the light of modern data compilations and quantitative kinematic and dynamic approaches. The Cenozoic exensional tectonics related with the Rhine River are discussed.

Neugebauer, H. J.↗
DOE OSTI2019

A Mono-cuboctahedral Series of Gold Nanoclusters: Photoluminescence Origin, Large Enhancement, Wide Tunability, and Structure–Property Correlation

The origin of the near-infrared photoluminescence (PL) from thiolate-protected gold nanoclusters (Au NCs, <2 nm) has long been controversial, and the exact mechanism for the enhancement of quantum yield (QY) in many works remains elusive. Meanwhile, based upon the sole steady-state PL analysis, it is still a major challenge for researchers to map out a definitive relationship between the atomic structure and the PL property and understand how the Au(0) kernel and Au(I)–S surface contribute to the PL of Au NCs. Herein, we provide a paradigm study to address the above critical issues. By using a correlated series of “mono-cuboctahedral kernel” Au NCs and combined analyses of steady-state, temperature-dependence, femtosecond transient absorption, and Stark spectroscopy measurements, we have explicitly mapped out a kernel-origin mechanism and clearly elucidate the surface–structure effect, which establishes a definitive atomic-level structure–emission relationship. A ~100-fold enhancement of QY is realized via suppression of two effects: (i) the ultrafast kernel relaxation and (ii) the surface vibrations. Furthermore the new insights into the PL origin, QY enhancement, wavelength tunability, and structure–property relationship constitute a major step toward the fundamental understanding and structural-tailoring-based modulation and enhancement of PL from Au NCs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Facet-dependent structure and dissociation of water at pristine IrO 2 /water interfaces

Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO 2 , specifically, has shown exceptional activity for electrochemical water oxidation, but we currently lack a fundamental understanding of how the surface structure of IrO 2 impacts water reactivity. In this work, we developed a machine learning potential trained to first-principles accuracy for modeling IrO 2 /water interfaces across different facets: (110), (100), (101), and (001). Using extensive machine learning molecular dynamics simulations, we investigated the spontaneous dissociation of water molecules at these interfaces. Our results reveal a distinct dissociation probability trend: (110) > (100) ≈ (101) > (001), which we attribute primarily to the reaction thermodynamics of surface water dissociation. A strong correlation is observed between the surface Ir–O bond distances and the dissociation probabilities, highlighting the role of surface geometry in modulating reactivity. As a consequence, the interfacial solvation structures and hydrogen bonding environments are dynamically tuned by the varying water dissociation capabilities across facets. This work elucidates how water dissociation energetics depend on surface orientation and interfacial structure, offering atomistic insights into manipulating reaction chemistry at electrocatalytic interfaces.

organic↗
DOE OSTI2022

A new route to obtain fluorescence X-ray absorption spectra of compounds and to remove the self-absorption induced nonlinearity in the spectra

A new route to obtain fluorescence X-ray absorption spectra of compounds and to remove the self-absorption induced nonlinearity in the spectra is described. The fluorescent intensity If is linearly proportional to the absorption coefficient μ. For studies of surface structures around an element (κ) the fluorescence detection is often the mode of choice. However, the measurement may suffer from a self-absorption (SA) effect which nonlinearly distorts the spectra. The effect is severe when κ is concentrated or the measurements are carried out in certain geometries. Here, the correlations among emission events in compounds are examined following resonance X-ray core-electron excitation within κ. Under conditions leading to SA, If emitted from κ apparently has a conjugated relationship with the fluorescent intensities simultaneously emitted from other elements (ξ). Normalizing the former (κ) by the latter (ξ) will largely remove SA effects and reduce this nonlinear problem to a tractable linear problem. This does result in a moderate reduction of the spectral amplitude due to the so-called secondary emission from ξ excited by the emission from κ. Nonetheless, the resulting spectra will allow one to accurately determine bond distances and disorder and, in some respects, can be superior to spectra obtained via the absorption channel. For μξ < μκ and grazing incidence geometry, the amplitude reduction can be small and simple normalization is sufficient to restore the spectral integrity with remarkable accuracy. This has been instrumental in unravelling the surface and subsurface structures around cations in amorphous Ga–In–O and Zn–Sn–O films which are otherwise inaccessible due to severe SA effects. This method has also been applied to several samples with μξ ≃ μκ to examine its applicability. For these samples, the amplitude reduction is 12 ± 4% versus their standards for the data measured with the classical 45°/45° geometry. This experimental method is easy to implement. Since If from κ and ξ are measured by the same detector system, it is also superior to other methods in removing systematic errors such as detector system nonlinearity, electronic noise, and some beam instabilities, and in removing spectral imperfections due to, for example, SA effects, diffraction effects and sample inhomogeneity. The distortions resulting from the latter can be severe in the spectra measured in transmission mode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Surface phases of the transition-metal dichalcogenide IrTe 2

Transition-metal dichalcogenide IrTe 2 has attracted attention because of its striped lattice, charge ordering, and superconductivity. We have investigated the surface structure of IrTe 2 , using low-energy electron diffraction and scanning tunneling microscopy. A complex striped lattice modulation as a function of temperature is observed, which shows hysteresis between cooling and warming. While the bulk 5 × 1 and 8 × 1 phases appear at high temperatures, the surface ground state has the 6 × 1 phase, not seen in the bulk, and the surface transition temperatures are distinct from the bulk. Here, the broken symmetry at the surface creates a quite different phase diagram, with the coexistence of several periodicities resembling devil's staircase behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermodynamic and Kinetic Roles of H2 in Structure Evolution of Urchin-like Co: A density functional theory study

Small gas molecules working as good capping agents play important roles in controlling the morphologies and surface structures of the metal nanocrystals. In present work, the thermodynamic and kinetic roles of H2 molecule played on the morphology of Co nanocrystal were systematically studied based on density functional theory (DFT). The Gibbs surface free energies (?) of Co(100), Co(110) and Co(111) under different hydrogen surface coverages were investigated by ab initio thermodynamics, based on which i) the phase diagrams of stable H coverage on each plane were obtained; ii) the morphology evolutions of the Co nanocrystals with various surface hydrogen coverages were further predicted by Wulff construction. It was revealed that addition of H2 could change the facet stability generating diverse morphological Co nucleus. The kinetic role of H2 was further explored by DFT during adatom Co surface diffusions under different H coverages (?H), which suggested that except for Co(100) at ?H of 0.56 ML, the surface H would hinder Co surface diffusions. The projected density of state (PDOS) gave a deeper insight that the electronic structures of the Co adatom could be alerted by addition of the surface H, which thereby affected its surface diffusion ability. X. Wang, N. Liu, Q. Zhang, X. Liang, and B. Chen were financially supported by the National Natural Science Foundation of China (No. 21476012, 21571012, and 91534201). D. Mei was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the facility user proposal grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research.

Nanocrystal Co, Surface free energy, Surface diffu↗