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At least 1,639 records · Page 91

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NASA NTRS2011

System Oriented Runway Management: A Research Update

The runway configuration used by an airport has significant implications with respect to its capacity and ability to effectively manage surface and airborne traffic. Aircraft operators rely on runway configuration information because it can significantly affect an airline's operations and planning of their resources. Current practices in runway management are limited by a relatively short time horizon for reliable weather information and little assistance from automation. Wind velocity is the primary consideration when selecting a runway configuration; however when winds are below a defined threshold, discretion may be used to determine the configuration. Other considerations relevant to runway configuration selection include airport operator constraints, weather conditions (other than winds) traffic demand, user preferences, surface congestion, and navigational system outages. The future offers an increasingly complex landscape for the runway management process. Concepts and technologies that hold the potential for capacity and efficiency increases for both operations on the airport surface and in terminal and enroute airspace are currently under investigation. Complementary advances in runway management are required if capacity and efficiency increases in those areas are to be realized. The System Oriented Runway Management (SORM) concept has been developed to address this critical part of the traffic flow process. The SORM concept was developed to address all aspects of runway management for airports of varying sizes and to accommodate a myriad of traffic mixes. SORM, to date, addresses the single airport environment; however, the longer term vision is to incorporate capabilities for multiple airport (Metroplex) operations as well as to accommodate advances in capabilities resulting from ongoing research. This paper provides an update of research supporting the SORM concept including the following: a concept of overview, results of a TRCM simulation, single airport and Metroplex modeling effort and a benefits assessment.

Lohr, Gary W.↗

DOE OSTI2018

Pore-scale study of effects of macroscopic pores and their distributions on reactive transport in hierarchical porous media

For applications of reactive transport in porous media, optimal porous structures should possess both high surface area for reactive sites loading and low mass transport resistance. Hierarchical porous media with a combination of pores at different scales are designed for this purpose. In this paper, using the lattice Boltzmann method, pore-scale numerical studies are conducted to investigate diffusion-reaction processes in 2D hierarchical porous media generated by self-developed reconstruction scheme. Complex interactions between porous structures and reactive transport are revealed under different conditions. Simulation results show that adding macropores can greatly enhance the mass transport, but at the same time reduce the reactive surface, leading to complex change trend of the total reaction rate. Effects of gradient distribution of macropores within the porous medium are also investigated. It is found that a front-loose, back-tight (FLBT) hierarchical structure is desirable for enhancing mass transport, increasing total reaction rate, and improving catalyst utilization. Finally, on the whole, from the viewpoint of reducing cost and improving material performance, hierarchical porous structures, especially gradient structures with the size of macropores gradually decreasing along the transport direction, are desirable for catalyst application.

42 ENGINEERING↗

DOE OSTI2026

Maximizing machine learning interatomic potential transferability for the discovery of the novel stellated octadecagon Bi18-Pt24 cage structure

Achieving true transferability remains the central challenge for Machine Learning Interatomic Potentials (ML-IAPs) in modeling complex bimetallic nanoclusters across their vast potential energy surfaces. We systematically investigate data selection strategies to optimize the Chebyshev Interaction Model for Efficient Simulation (ChIMES) potential for the Bi-Pt nanoclusters by comparing three innovative sampling methods: Principal Component Analysis (PCA)/k-means (structural diversity), t-distributedStochasticNeighborEmbedding (t-SNE)/k-means (force-space diversity), and hierarchical clustering. Quantitatively, the PCA/k-means strategy proved most effective for global accuracy, yielding the lowest force errors and achieving energy root mean square errors (RMSE) values competitive with Density Functional Theory (DFT), demonstrating excellent accuracy (19.16meV/atom). Structural validation on 34 unique DFT-optimized isomers further confirmed the potential’s high fidelity, with the best model PCA/k-means reproducing structures with an average root mean square deviation (RMSD) of 0.10 Å. However, the t-SNE methods, by maximizing diversity in the force space, demonstrated superior extrapolative power, leading to the more precise prediction of a novel stellated octadecagon Bi18⁢Pt24 cage structure, demonstrating the potential for exploring previously unseen morphologies. Our results establish a clear methodology for strategic data sampling that successfully maximizes ML-IAP transferability, providing an accurate and computationally efficient tool that accelerates the theoretical discovery of complex bimetallic architectures.

Vangheluwe, Raphaël [Université Paris-Saclay, CNRS↗

NASA NTRSDate not supplied

Skin Friction Measurement on a Swept NACA 0015 Wing Using Oil Film Interferometry

An application of oil film interferometry (OFI) to measure skin friction on the 3D flow over an NACA 0015 airfoil with 30° of sweep is presented. Local flow direction must be known to apply OFI to complex 3D flows such as this. A recently developed surface flow vector extraction method was integrated into the OFI analysis algorithm. Surface flow vectors were used to calculate the surface streamlines and hence provided local flow direction to the OFI analysis. After calibration using photogrammetry, the surface flow vectors also enabled decomposition of the skin friction coefficient into different components (such as chordwise and spanwise). The presented method successfully measured skin friction at locations with different flow characteristics such as high skin friction regions, strong spanwise flow regions, and 3D flow separated regions. In the current OFI analysis, multiple interferogram images acquired at different times were analyzed for the same location. The multiple interferogram analysis enabled averaging, which reduced the scatter the skin friction data. The results presented herein demonstrate the capability of the current approach, thereby extending OFI skin friction measurements to complex 3D flows.

Skin friction measurement↗

NASA NTRSDate not supplied

Skin Friction Measurement on a Swept NACA 0015 Wing Using Oil Film Interferometry

Skin friction measurement↗

DOE OSTI2018

Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes

Stability constants are central to the multi-scale modeling of the thermodynamic speciation, cycling, and transport of mercury (Hg) and other contaminants in aquatic environments. However, for Hg, experimental values for many relevant complexes are not available, and for others can span ranges in excess of 10 log units. The missing data and large uncertainties mean there are significant knowledge gaps in predictions of thermodynamic speciation. As an alternative to experimental measurements, thermodynamic quantities can be calculated with quantum chemical methods. Among these, density functional theory (DFT) with a polarizable continuum solvent combines accuracy with practicability. In this paper, we present an accurate and quick approach in which we use DFT with continuum solvation to calculate stability constants of Hg complexes with inorganic and low molecular-weight organic ligands in aqueous solution. Specifically, we use the M06/[SDD]6-31+G(d,p) level of theory in combination with a modified version of the SMD solvent model in which the solute radii are re-optimized with a scaled solvent-accessible surface (sSAS) approach. For the set of 37 Hg complexes used for optimization, which contain environmentally relevant functional groups and have reliable experimental stability constants, we obtain a mean unsigned error of 1.4 log units. Testing the method on an independent set of 12 Hg complexes reproduces the experimental stability constants to a mean unsigned error of 1.6 log units. Finally, this approach is a substantial step toward generally applicable rapid stability constant derivation for a wide range of Hg complexes, including those present in dissolved organic matter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

An installed nacelle design method using multiblock Euler solver

An efficient multiblock Euler design method was developed for designing a nacelle installed on geometrically complex airplane configurations. This approach employed a design module based on a direct iterative surface curvature method developed at NASA-Langley. A multiblock Euler flow solver was used for computing flow around complex geometries. The flow solver used a finite-volume formulation with explicit time-stepping to solve the Euler equations. It used a multiblock version of the multigrid method to accelerate the convergence of the calculations. The design module successively updated the surface geometry to reduce the difference between the computed and target pressure distributions. In the flow solver, the change in surface geometry was simulated by applying surface transpiration boundary conditions to avoid repeated grid generation during design iterations. Smoothness of the designed surface was ensured by alternate application of streamwise and circumferential smoothings.

Chen, H. C.↗

NASA NTRS2011

Liquid Methane Conditioning Capabilities Developed at the NASA Glenn Research Center's Small Multi- Purpose Research Facility (SMiRF) for Accelerated Lunar Surface Storage Thermal Testing

Glenn Research Center s Creek Road Cryogenic Complex, Small Multi-Purpose Research Facility (SMiRF) recently completed validation / checkout testing of a new liquid methane delivery system and liquid methane (LCH4) conditioning system. Facility checkout validation was conducted in preparation for a series of passive thermal control technology tests planned at SMiRF in FY10 using a flight-like propellant tank at simulated thermal environments from 140 to 350K. These tests will validate models and provide high quality data to support consideration of LCH4/LO2 propellant combination option for a lunar or planetary ascent stage.An infrastructure has been put in place which will support testing of large amounts of liquid methane at SMiRF. Extensive modifications were made to the test facility s existing liquid hydrogen system for compatibility with liquid methane. Also, a new liquid methane fluid conditioning system will enable liquid methane to be quickly densified (sub-cooled below normal boiling point) and to be quickly reheated to saturation conditions between 92 and 140 K. Fluid temperatures can be quickly adjusted to compress the overall test duration. A detailed trade study was conducted to determine an appropriate technique to liquid conditioning with regard to the SMiRF facility s existing infrastructure. In addition, a completely new roadable dewar has been procured for transportation and temporary storage of liquid methane. A new spherical, flight-representative tank has also been fabricated for integration into the vacuum chamber at SMiRF. The addition of this system to SMiRF marks the first time a large-scale liquid methane propellant test capability has been realized at Glenn.This work supports the Cryogenic Fluid Management Project being conducted under the auspices of the Exploration Technology Development Program, providing focused cryogenic fluid management technology efforts to support NASA s future robotic or human exploration missions.

Bamberger, Helmut H.↗

DOE OSTI2025

Fundamental Insights into Cathode Stability: Linking Compositional Tuning and Local Coordination in Complex Metal Oxides under Aqueous Transformations

Compositional tuning of complex metal oxides in Li-ion battery materials influences their performance as well as their end-of-life behavior, in particular, the tendency to release toxic metal cations in aqueous solution. We modeled ternary variants of a parent LiCoO 2 delafossite structure by varying the metal identity and relative amounts. This yielded ten model formulations of Li(A 4/6 B 1/6 C 1/6 )O 2 , where the material is enriched with the A metal and doped with B and C, with Ni, Mn, Co, Fe, Al, V, and Ti as constituent metals. To assess their stability in aqueous conditions, metal release energetics were calculated using a combination of Density Functional Theory calculations and thermodynamics. Metal release in ternary oxides is dictated by subtle variations in the coordination environment of the leaving group. To identify governing chemical features across diverse compositions with varying local coordination environments, we leverage random forest regression and descriptor importance analysis. A key result is that metal–oxygen orbital hybridization, quantified using a projected density-of-states-derived descriptor, H d/p , provides a physically grounded measure of interaction strength that governs metal release energetics. This refined perspective goes beyond conventional oxidation state considerations and offers more robust insights for materials science. Finally, we model defect surface-bound O 2 dimer formation as a proxy for reactive oxygen species (ROS) generation. The results show that Ni-rich compositions more readily stabilize spin-polarized O 2 dimers, corroborating experimental reports of an increased ROS-driven biological response. In conclusion, our results establish a compositional and electronic basis for metal release and surface oxygen reactivity that form a rationale for complex metal oxide design principles.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Growth of ZrO 2 films on mesoporous silica sieve via atomic layer deposition

The atomic layer deposition of ZrO 2 thin films over the mesopores of a mesoporous silica sieve, SBA-15 (Santa Barbara Amorphous-15), using the tetrakis(dimethylamino)zirconium(IV) (TDMAZ) as ZrO 2 precursor was tested and characterized using N 2 adsorption-desorption isotherms, taking advantage of the well-defined shape and size distribution of the pores in the SBA-15. Three samples were prepared, using 2, 4, and 6 deposition cycles to control the thickness of the films. It was determined that, as the average size of the pores decreased (with the increasing number of cycles), their size distribution remained narrow, indicating a homogeneous distribution of the ZrO 2 throughout the surfaces of the SBA-15 pores. This conclusion was confirmed by transmission electron microscopy and X-ray photoelectron spectroscopy. Further, the deposition rate appears to slow down after 4 cycles, an observation that we explain by different chemisorption properties of TDMAZ molecules over SBA-15 and ZrO 2 surface and by relating the kinetic diameter of TDMAZ with the pore diameter of SBA-15 after 4 deposition cycles: mass transport limitations have become significant at this point. They may be affected by complex factors like electronic effects caused by exposed ZrO 2 surface and the multi-directional adsorption of precursor molecules in the pore walls.

36 MATERIALS SCIENCE↗

DOE OSTI2017

“1$k_F$” singularities and finite density ABJM theory at strong coupling

We study non-analytic behavior in the static charge susceptibility in finite density states of the ABJM theory using its holographic dual. Emphasis is placed on a particular state characterized by vanishing entropy density at zero temperature, and Fermi surface-like singularities in various fermionic correlation functions. The susceptibility exhibits branch points in the complex momentum plane, with a real part quantitatively very similar to the location of the Fermi surface singularities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

MXenoids: Generalization of MXene-Inspired Covalent Surface Modifications Across Two-Dimensional Materials

The ability to perform versatile covalent surface modifications in two-dimensional (2D) inorganic materials marks a significant advance in the functionalization of this broad family of materials. One particularly successful example of 2D materials with chemically modifiable surfaces are 2D transition metal carbides and nitrides (MXenes). MXenes' strong in-plane metal-carbon bonds and labile surface metal-halide bonds create altogether unprecedented opportunities for versatile postsynthetic modifications and assembling complex materials, including various organic-inorganic hybrids. Here, we demonstrate the general applicability of this surface modification strategy to non-MXene halide-terminated 2D materials, termed MXenoids. These surface modifications enable compositional and electronic structure engineering, introduce chiral hybrid organic-inorganic structures, and photoluminescence ranging from near-IR to blue. This study highlights the avenue of surface chemistry-driven materials design, enhancing the functional capabilities of 2D materials.

Zhou, Chenkun [University of Chicago, IL (United S↗

DOE OSTI2018

Effects of Fulvic Acid on Uranium(VI) Sorption Kinetics

Many studies by Dr. James A. Davis and others have demonstrated the influence of natural organic matter (NOM) on metal sorption and transport behavior in subsurface environments. Overall, NOM effects on metal sorption have been ascribed to: (1) different sorption affinities of metal-ligand solution complexes compared to ‘free’ metals in solution, and (2) NOM sorption onto minerals leading to competitive sorption behavior and/or changes in mineral surface characteristics. All of these processes have the potential to decrease metal sorption onto mineral surfaces, and alter the pH-dependence of metal sorption characteristics. Maybe even more importantly, a change in metal sorption mechanisms in the presence of NOM may lead to differences in metal surface speciation and affect the potential for later metal desorption and remobilization. Furthermore, it is well-known that overall reaction rates change if the series of elemental reactions comprising a reaction pathway has been altered. In the presence of NOM, metal-ligand dissociation reactions occurring prior to the sorption of ‘free’ metal ions may slow down overall metal sorption kinetics. In addition, a competition between metals and organic ligands binding to the same reactive surface sites may potentially decrease metal sorption rates based on mass action principles. Last, the sorption kinetics of metal-ligand solution complexes may be controlled by the rates of NOM surface reactions, which could be either faster or slower than ‘free’ metal sorption depending on ligand sorption mechanisms. In this presentation, we will use a uranium(VI)-fulvic acid-silica sand system to demonstrate how kinetic sorption experiments – combined with modeling strategies – can provide a powerful tool to study changes in metal sorption mechanisms as a function of organic ligand concentrations. Based on our kinetic sorption data and modeling-based data interpretation, U(VI) sorption onto silica sand can be either faster or slower in the presence of fulvic acid compared to a ligand-free system, depending on the relative concentrations of metals, organic ligands and mineral surface sites. Supporting simulations of U(VI) solution speciation and mineral surface characterization data further allowed us to conclude that a shift occurred from competitive sorption behavior to strong influences of uranium(VI)-fulvic acid complexes with increasing ligand concentrations in this system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Soil Investigation of Lower East Fork Poplar Creek

Mercury is regarded by the US Department of Energy (DOE) Oak Ridge Office of Environmental Management as a priority contaminant on the Oak Ridge Reservation because of the environmental risks associated with substantial losses from buildings, soils, and surface waters at the Y-12 National Security Complex (Y-12). As a result of historical releases of mercury from Y-12 primarily in the 1950s and early 1960s, the lower East Fork Poplar Creek (LEFPC) stream channel and bank soil margins are contaminated with mercury (Brooks and Southworth 2011; Tennessee Valley Authority 1985b, a). A Mercury Remediation Technology Development project is underway to evaluate the nature of downstream mercury contamination and to develop targeted site-specific remedial technologies that can mitigate mercury release and biological uptake. It is known that mercury concentration varies longitudinally and with depth in LEFPC bank soils; however, soil types and soil physical properties are not well known, especially relative to the zones of mercury contamination. Moreover, there are no soil maps for the downstream reaches of LEFPC in Roane County (i.e. from the Chestnut Hill Road downstream) and this work represents the first ever soil mapping along this section of LEFPC.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Effects of surface species and homogeneous reactions on rates and selectivity in ethane oxidation on oxide catalysts

Selective alkane oxidations on metal oxide catalysts involve complex mechanisms with multiple reactions in series and parallel, different types of reduced and oxidized surface species, and potential contributions from gas-phase reactions. We report kinetics and thermodynamics of elementary steps involved in C 2 H 6 -O 2 reactions on SiO 2 -supported small vanadium oxide domains are determined using density functional theory. These surface reactions together with gas-phase mechanisms are incorporated in kinetic simulations to determine how surface and gaseous reactions interact and contribute to rates and selectivity. The results show that gas-phase reactions within pore volumes in contact with the catalyst contribute significantly to C 2 H 6 activation rates, even at conditions where gas-phase reactions in empty volumes without catalyst are negligible. The majority of C 2 H 6 activations occur on the surface, via H abstraction by vanadium oxo species present at terminal lattice oxygens. The gas-phase activations via H-abstraction by OH radicals also exhibit significant contributions. The reduced centers formed by reactions at vanadium oxo species are re-oxidized rapidly and, therefore, are present in very small concentrations at reaction conditions. The re-oxidation steps lead to the formation of HO 2 radicals and surface peroxo species that are also rapidly consumed and are present in small concentrations. The peroxo species preferentially convert C 2 H 4 to its epoxide product and influence selectivity even at low concentrations. The gas-phase reactions decrease the concentrations of peroxo species and improve selectivity slightly. The effects of reaction conditions and catalyst site density provide further insights into how factors beyond conversions at lattice oxygens influence rates and selectivity in alkane oxidation reactions of significant industrial importance.

42 ENGINEERING↗

DOE OSTI2019

Exploring the use of novel programming models in land surface models

A wide range of programming models are currently under rapid development to meet the needs of application developers looking to work on more complex machines. These models fill a variety of roles. Some look to abstract supercomputer architecture, including both processors and memory, to present a strategy for portable performance across a wide range of machines. Others look to expose concurrency by explicitly constructing task-driven dependency graphs that allow a scheduler to find parallelism. Here we explore the implications for application codes of adopting two such programming models, Kokkos and Legion, one from each class of models. We specifically focus on the software design implications on refactoring existing applications, rather than the performance and performance tuning of these models. We identify a strategy for refactoring the Energy Exascale Earth System Model's Land Surface Model, an extremely complex code for climate applications, and prototype a series of mini-apps that explore the adoption of Kokkos and Legion. In doing this, we identify commonalities across the models, leading to a series of conclusions about application software design and refactoring for the adoption of novel programming models.

Coon, Ethan↗

DOE OSTI2020

Identification of highly active surface iron sites on Ni(OOH) for the oxygen evolution reaction by atomic layer deposition

Atomic layer deposition (ALD) has become a versatile tool in catalysis, allowing for precise synthesis of catalysts useful for gaining fundamental understanding of complex systems. In this work, ALD was used to perform surface-directed modification of Ni(OH) 2 /Ni(OOH) electrocatalysts for the oxygen evolution reaction (OER) to elucidate the different roles of iron as a surface dopant and as iron distributed throughout the NiOOH structure. Electrochemical and material characterization of FeO x ALD-modified Ni(OH) 2 indicates that iron is deposited on the surface of Ni(OH) 2 sheets without modifying its bulk properties. Sub-monolayer amounts of iron were deposited on the surface of Ni(OH) 2 using low cycle numbers of ALD. This surface iron results in high OER activity, characteristic of Ni-Fe(OOH) catalysts. Ni(OH) 2 /Ni(OOH) catalysts modified to incorporate iron throughout the structure were prepared by depositing large cycle numbers of FeO x ALD, which results in the deposition of a Fe 2 O 3 overlayer. Corrosion of this Fe 2 O 3 overlayer during electrochemical cycling in alkaline electrolyte leads to the incorporation of iron throughout the structure of Ni(OH) 2 /Ni(OOH) while leaving some Fe at the surface. Incorporation of iron throughout the Ni(OH) 2 /Ni(OOH) structure was found to increase OER geometric activity for thick, high surface area Ni(OH) 2 /Ni(OOH) catalysts. Lastly, NiFeO x electrocatalysts synthesized fully by ALD were investigated for the OER; these catalysts demonstrated high OER activity and potential for photocatalysis applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

A unified approach to Plasmon–Polariton and Brewster mode dynamics in media with interfacial surface-admittance

In this article we develop an ab-initio formulation for the analysis of certain solutions to the macroscopic Maxwell equations in bulk homogeneous materials that are separated by a planar interface that may sustain field-dependent electric currents induced by a surface admittance tensor. Based on Clemmow’s description of complex inhomogeneous plane time-harmonic waves, a systematic procedure is given that yields particular global solutions in terms of solutions to a system of bivariate polynomial and linear eigen-value equations for a set of six complex dimensionless scalars. This algebraic system is amenable to rapid numerical analysis using Maple or Matlab on a laptop. From the resulting solutions, analytic formulae for the electromagnetic fields can be expressed in terms of values for these six scalars and the electromagnetic phenomenological properties of the bulk media and their interface. We show explicitly how general properties of Surface Plasmon–Polariton (SPP) and Brewster modes follow from this unified viewpoint without appeal to any reflections in a Fresnel formulation. In particular we emphasise that endowing the material interface with (in general) anisotropic admittance properties can lead to new global electromagnetic field characteristics offering new possibilities for the control of surface characteristics by using recent advances in the fabrication of meta-materials. We illustrate our results by showing how a mono-layer of graphene in a normal magneto-static field can be used to construct a tunable meta-surface for SPP generation and how a simple conducting Ohmic interface can be used to excite both transverse electric and transverse magnetic Brewster modes as a function of the interface admittance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗