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DOE OSTI2025

Atomic-scale imaging of frequency-dependent phonon anisotropy

Directly visualizing vibrational anisotropy in individual phonon modes is essential for understanding a wide range of intriguing optical, thermal and elastic phenomena in materials. Although conventional optical and diffraction techniques have been used to estimate vibrational anisotropies, they fall short in achieving the spatial and energy resolution necessary to provide detailed information. Here, we introduce a new form of momentum-selective electron energy-loss spectroscopy, which enables the element-resolved imaging of frequency- and symmetry-dependent vibrational anisotropies with atomic resolution. Vibrational anisotropies manifest in different norms of orthogonal atomic displacements, known as thermal ellipsoids. Using the centrosymmetric strontium titanate as a model system, we observed two distinct types of oxygen vibrations with contrasting anisotropies: oblate thermal ellipsoids below 60 meV and prolate ones above 60 meV. In non-centrosymmetric barium titanate, our approach can detect subtle distortions of the oxygen octahedra by observing the unexpected modulation of q-selective signals between apical and equatorial oxygen sites near 55 meV, which originates from reduced crystal symmetry and may also be linked to ferroelectric polarization. These observations are quantitatively supported by theoretical modelling, which demonstrates the reliability of our approach. The measured frequency-dependent vibrational anisotropies shed new light on the dielectric and thermal behaviours governed by acoustic and optical phonons. Furthermore, the ability to visualize phonon eigenvectors at specific crystallographic sites with unprecedented spatial and energy resolution opens new avenues for exploring dielectric, optical, thermal and superconducting properties.

Ferroelectrics and multiferroics↗

NASA NTRS2010

Long-Term Time Series of Remote Sensing Observations for Development of Regulatory Water Quality Standards

Water quality standards in the U.S. consist of: designated uses (the services that a water body provides; e.g., drinking water, aquatic life, harvestable species, recreation) . criteria that define the environmental conditions that must be maintained to support the uses For estuaries and coastal waters in the Gulf of Mexico, there are no numeric (quantitative) criteria to protect designated uses from effects of nutrients. This is largely due to the absence of adequate data that would quantitatively link biological conditions to nutrient concentrations. The Gulf of Mexico Alliance, an organization fostering collaboration between the Gulf States and U.S. Federal agencies, has identified the development of the numeric nutrient criteria as a major step leading to reduction in MODIS Products Figure 6. Map of the Mobile Bay with a yellow patch indicating the Bon Secour Bay area selected in this study for averaging water clarity parameters retrieved from MODIS datasets. nutrient inputs to coastal ecosystems. Nutrient enrichment in estuaries and coastal waters can be quantified based on response variables that measure phytoplankton biomass and water clarity. Long-term, spatially and temporally resolved measurements of chlorophyll a concentration, total concentration of suspended solids, and water clarity are needed to establish reference conditions and to quantify stressor-response relationships.

Blonski, Slawomir↗

NASA NTRS2024

Starling Formation-Flying Optical Experiment: Initial Operations and Flight Results

This paper presents initial flight results for angles-only navigation of a swarm of small spacecraft, conducted during the Starling Formation-Flying Optical Experiment (StarFOX). StarFOX is one of four experiments aboard the NASA Starling mission, which consists of four CubeSats launched in July 2023. Angles-only methods apply inter-satellite bearing angles obtained by on-board cameras for navigation, increasing satellite autonomy and enabling new mission concepts. Nevertheless, prior flight demonstrations have only featured one observer and target and have relied upon a-priori target orbit knowledge for initialization, translational maneuvers to resolve target range, and external absolute orbit updates to maintain convergence. StarFOX overcomes these limitations by applying the angles-only Absolute and Relative Trajectory Measurement System (ARTMS), which integrates three novel algorithms. Image Processing detects and tracks multiple targets in images, using multi-hypothesis methods and domain-specific kinematic modeling, and computes target bearing angles. Batch Orbit Determination computes initial swarm orbit estimates from bearing angle batches, via iterative batch least squares and sampling of the weakly observable target range. Sequential Orbit Determination leverages an adaptive, efficient unscented Kalman filter with nonlinear models to refine swarm state estimates over time. Multi-observer measurements shared over an intersatellite link are seamlessly fused to enable robust absolute and relative orbit determination. Initial StarFOX experiments are the first demonstrations of autonomous angles-only navigation for a satellite swarm, including multi-target and multi-observer relative navigation; autonomous initialization of navigation for unknown targets; and simultaneous absolute and relative orbit determination. Relative navigation accuracy of 1% (single observer) and 0.2% (multi-observer) of the inter-satellite range is achieved under challenging measurement conditions. Results demonstrate promising performance with regards to ongoing StarFOX campaigns and the application of angles-only navigation to future distributed missions.

Relative Navigation↗

NASA NTRS2001

Microphysics, Radiation and Surface Processes in the Goddard Cumulus Ensemble (GCE) Model

The response of cloud systems to their environment is an important link in a chain of processes responsible for monsoons, frontal depression, El Nino Southern Oscillation (ENSO) episodes and other climate variations (e.g., 30-60 day intra-seasonal oscillations). Numerical models of cloud properties provide essential insights into the interactions of clouds with each other, with their surroundings, and with land and ocean surfaces. Significant advances are currently being made in the modeling of rainfall and rain-related cloud processes, ranging in scales from the very small up to the simulation of an extensive population of raining cumulus clouds in a tropical- or midlatitude-storm environment. The Goddard Cumulus Ensemble (GCE) model is a multi-dimensional nonhydrostatic dynamic/microphysical cloud resolving model. It has been used to simulate many different mesoscale convective systems that occurred in various geographic locations. In this paper, recent GCE model improvements (microphysics, radiation and surface processes) will be described as well as their impact on the development of precipitation events from various geographic locations. The performance of these new physical processes will be examined by comparing the model results with observations. In addition, the explicit interactive processes between cloud, radiation and surface processes will be discussed.

Tao, Wei-Kuo↗

NASA NTRS2021

Hydrogen Abundance and Distribution on (101955) Bennu

Asteroids were likely a major source of volatiles and water to early Earth. Quantifying the hydration of asteroids is necessary to constrain models of the formation and evolution of the Solar System and the origin of Life on Earth. The OSIRIS-REx (Origins, Spectral Interpretation, Resource Identification, and Security–Regolith Explorer) mission showed that near-Earth asteroid (101955) Bennu contains widespread, abundant hydrated phyllosilicates, indicated by a ubiquitous absorption at ~ 2.7 μm. The objective of this work is to quantify the hydration—that is, the hydrogen content—of phyllosilicates on Bennu's surface and investigate how this hydration varies spatially. We analyse spectral parameters (normalized optical path length, NOPL; effective single-scattering albedo, ESPAT; and Gaussian modeling) computed from the hydrated phyllosilicate absorption band of spatially resolved visible–near-infrared spectra acquired by OVIRS (the OSIRIS-REx Visible and InfraRed Spectrometer). We also computed the same spectral parameters using laboratory-measured spectra of meteorites including CMs, CIs, and the ungrouped C2 Tagish Lake. We estimate the mean hydrogen content of water and hydroxyl groups in hydrated phyllosilicates on Bennu's surface to be 0.71 ± 0.16 wt%. This value is consistent with the hydration range of some aqueously altered meteorites (CMs, C2 Tagish Lake), but not the most aqueously altered group (CIs). The sample collection site of the OSIRIS-REx mission has slightly higher hydrogen content than average. Spatial variations in hydrogen content on Bennu's surface are linked to geomorphology, and may have been partially inherited from its parent body.

A. Praet↗

NASA NTRS2006

Mechanically Strong, Polymer Cross-linked Aerogels (X-Aerogels)

Aerogels comprise a class of low-density, high porous solid objects consisting of dimensionally quasi-stable self-supported three-dimensional assemblies of nanoparticles. Aerogels are pursued because of properties above and beyond those of the individual nanoparticles, including low thermal conductivity, low dielectric constant and high acoustic impedance. Possible applications include thermal and vibration insulation, dielectrics for fast electronics, and hosting of functional guests for a wide variety of optical, chemical and electronic applications. Aerogels, however, are extremely fragile materials, hence they have found only limited application in some very specialized environments, for example as Cerenkov radiation detectors in certain types of nuclear reactors, aboard spacecraft as collectors of hypervelocity particles (refer to NASA's Stardust program) and as thermal insulators on planetary vehicles on Mars (refer to Sojourner Rover in 1997 and Spirit and Opportunity in 2004). Along these lines, the X-Aerogel is a new NASA-developed strong lightweight material that has resolved the fragility problem of traditional (native) aerogels. X-Aerogels are made by applying a conformal polymer coating on the surfaces of the skeletal nanoparticles of native aerogels (see Scanning Electron Micrographs). Since the relative amounts of the polymeric crosslinker and the backbone are comparable, X-Aerogels can be viewed either as aerogels modified by the templated accumulation of polymer on the skeletal nanoparticles, or as nanoporous polymers made by remplated casting of polymer on a nanostructured framework. The most striking feature of X-Aerogels is that for a nominal 3-fold increase in density (still a ultralighweight material), the mechanical strength can be up to 300 times higher than the strength of the underlying native aerogel. Thus, X-Aerogels combine a multiple of the specific compressive strength of steel, with the the thermal conductivity of styrofoam. X-Aerogels have been demonstrated with several polymers such as polyurethanes/polyureas, epoxies and polyolefins, while crosslinking of approximately 35 different oxide aerogels yields a range of dimensionally stable, porous lightweight materials with unique combinations of structural, magnetic and optical properties. The main theme in materials development for space exploration is multifunction. For example, use of one material for thermal insulation/structural component will free weight for useful payload. In that regard, X-aerogels are evaluated at NASA for cryogenic fuel storage tanks and for spacesuits. Along the same lines, major impact fro X-Aerogels is also expected in commercial applications for thermal/acoustic insulation, in catalytic reformers and converters, in filtration membranes and membranes for fuel cells, as platforms for optical, electrical and magnetic sensors, and as lightweight structural component for aircraft and satellites.

Leventis, Nicholas↗

DOE OSTI2026

Reconstruction and Dissolution of Copper Catalysts during Electrocatalytic Nitrate Reduction

Copper-based electrocatalysts are widely explored for electrochemical nitrate remediation, yet their stability under operating conditions remains poorly understood. While nanoscale and subnanoscale Cu motifs are known to restructure during the nitrate reduction reaction (NO 3 RR), how these transformations translate into irreversible material loss remains unclear. Here, we quantify Cu dissolution during NO 3 RR as a function of catalyst architecture and electrolyte chemistry using two model systems: single-atom Cu (Cu 1 ) and Cu nanoparticles (Cu NP ). Time-resolved leaching measurements, integrated with in situ X-ray absorption spectroscopy (XAS), reveal measurable Cu loss for both catalysts during NO 3 RR. Dissolution is concentrated at the initiation of electrolysis, coinciding with rapid restructuring, and depends strongly on morphology, with Cu NP consistently exhibiting greater Cu loss than Cu 1 . In situ XAS reveals that Cu 1 forms transient metallic clusters under reduction that largely redisperse upon returning to open-circuit voltage, whereas Cu NP undergoes reduction of an oxidized surface layer accompanied by sustained Cu loss during electrolysis. Notably, the presence of nitrate significantly intensifies restructuring and Cu loss, highlighting the critical role of electrolyte composition. Furthermore, these findings establish a direct link between electrochemical restructuring and Cu dissolution, unveiling electrolyte-dependent interactions as key determinants of catalyst durability in electrochemical nitrate conversion.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Sensitivity of Middle Atmospheric Temperature and Circulation in the UIUC Mesosphere-Stratosphere-Troposphere GCM to the Treatment of Subgrid-Scale Gravity-Wave Breaking

The sensitivity of the middle atmospheric temperature and circulation to the treatment of mean- flow forcing due to breaking gravity waves was investigated using the University of Illinois at Urbana-Champaign 40-layer Mesosphere-Stratosphere-Troposphere General Circulation Model (MST-GCM). Three GCM experiments were performed. The gravity-wave forcing was represented first by Rayleigh friction, and then by the Alexander and Dunkerton (AD) parameterization with weak and strong breaking effects of gravity waves. In all experiments, the Palmer et al. parameterization was included to treat the breaking of topographic gravity waves in the troposphere and lower stratosphere. Overall, the experiment with the strong breaking effect simulates best the middle atmospheric temperature and circulation. With Rayleigh friction and the weak breaking effect, a large warm bias of up to 60 C was found in the summer upper mesosphere and lower thermosphere. This warm bias was linked to the inability of the GCM to simulate the reversal of the zonal winds from easterly to westerly crossing the mesopause in the summer hemisphere. With the strong breaking effect, the GCM was able to simulate this reversal, and essentially eliminated the warm bias. This improvement was the result of a much stronger meridional transport circulation that possesses a strong vertical ascending branch in the summer upper mesosphere, and hence large adiabatic cooling. Budget analysis indicates that 'in the middle atmosphere the forces that act to maintain a steady zonal-mean zonal wind are primarily those associated with the meridional transport circulation and breaking gravity waves. Contributions from the interaction of the model-resolved eddies with the mean flow are small. To obtain a transport circulation in the mesosphere of the UIUC MST-GCM that is strong enough to produce the observed cold summer mesopause, gravity-wave forcing larger than 100 m/s/day in magnitude is required near the summer mesopause. In the tropics, only with the AD parameterization can the model produce realistic semiannual oscillations.

Yang, Fanglin↗

NASA NTRS1982

Satellite observations of suprathermal electron bursts

Data from the ISIS 2 satellite are used to study the spatial distribution of the suprathermal electron bursts discovered by high-altitude sounding rockets. It is found that the bursts form an integral part of the boundary plasma sheet and are linked with the formation of discrete auroral arcs. The maximum energy of the bursts is always below the peak energy in neighboring discrete forms, and it appears that if the bursts fail to reach the minimum energy found to be necessary to sustain a discrete arc they collapse within a few seconds. It is suggested that in a pass across the auroral oval the overall envelope of the maximum energy in bursts and the peak energy in discrete auroral forms reflect the variation of the available acceleration (perhaps a parallel electric potential) across the auroral oval while the energy structure in individual forms is a function of the nonlinear processes which sustain them. This explanation appears to resolve the apparent discrepancy in scale thickness between rocket and satellite inverted V's.

Johnstone, A. D.↗

NASA NTRS2004

Aviation Communications Emulation Testbed

Aviation related applications that rely upon datalink for information exchange are increasingly being developed and deployed. The increase in the quantity of applications and associated data communications will expose problems and issues to resolve. NASA s Glenn Research Center has prepared to study the communications issues that will arise as datalink applications are employed within the National Airspace System (NAS) by developing an aviation communications emulation testbed. The Testbed is evolving and currently provides the hardware and software needed to study the communications impact of Air Traffic Control (ATC) and surveillance applications in a densely populated environment. The communications load associated with up to 160 aircraft transmitting and receiving ATC and surveillance data can be generated in realtime in a sequence similar to what would occur in the NAS. The ATC applications that can be studied are the Aeronautical Telecommunications Network s (ATN) Context Management (CM) and Controller Pilot Data Link Communications (CPDLC). The Surveillance applications are Automatic Dependent Surveillance - Broadcast (ADS-B) and Traffic Information Services - Broadcast (TIS-B).

Sheehe, Charles↗

NASA NTRS2008

Compliance and Functional Testing of IEEE 1451.1 for NCAP-to-NCAP Communications in a Sensor Network

Distributed control in a networked environment is an irreplaceable feature in systems with remote sensors and actuators. Although distributed control was not originally designed to be networked, usage of off-the-shelf networking technologies has become so prevalent that control systems are desired to have access mechanisms similar to computer networks. However, proprietary transducer interfaces for network communications and distributed control overwhelmingly dominate this industry. Unless the lack of compatibility and interoperability among transducers is resolved, the mature level of access (that computer networking can deliver) will not be achieved in such networked distributed control systems. Standardization of networked transducer interfaces will enable devices from different manufacturers to talk to each other and ensure their plug-and-play capability. One such standard is the suite of IEEE 1451 for sensor network communication and transducer interfaces. The suite not only provides a standard interface for smart transducers, but also outlines the connection of an NCAP (network capable application processor) and transducers (through a transducer interface module TIM). This paper presents the design of the compliance testing of IEEE 1451.1 (referred to as Dot1) compatible NCAP-to-NCAP communications on a link-layer independent medium. The paper also represents the first demonstration of NCAP-to-NCAP communications with Dot1 compatibility: a tester NCAP and an NCAP under test (NUT).

Figueroa, Jorge↗

DOE OSTI2024

Whole nervous system expression of glutamate receptors reveals distinct receptor roles in sensorimotor circuits

A goal of connectomics is to reveal the links between neural circuits and behavior. Larvae of the primitive chordateCionaare well-suited to make contributions in this area. In addition to having a described connectome,Cionalarvae have a range of readily-quantified behaviors. Moreover, the small number of neurons in the larval CNS (∼180) holds the promise of a comprehensive characterization of individual neurons. We present single-neuron predictions for glutamate receptor (GlutR) expression based onin situhybridization. Included are both ionotropic receptors (AMPA, NMDA, and Kainate), and metabotropic receptors. The predicted glutamate receptor expression dataset is discussed in the context of known circuits driving behaviors such as phototaxis, mechanosensation, and looming shadow response. The predicted expression of AMPA and NMDA receptors may help to resolve issues regarding the co-production of GABA and glutamate by a subset of photoreceptors. The targets of these photoreceptors in the midbrain appear to express NMDA receptors, but not AMPA receptors. This is in agreement with previous results indicating that GABA is the primary neurotransmitter from the photoreceptors evoking a swimming response through a disinhibition mechanism, and that glutamate may, therefore, have only a modulatory action in this circuit. Other findings reported here are more unexpected. For example, many of the targets of glutamatergic epidermal sensory neurons (ESNs) do not express any of the ionotropic receptors, yet the ESNs themselves express metabotropic receptors. Thus, we speculate that their production of glutamate may be for communication with neighboring ESNs, rather than to their interneuron targets. Significance StatementSimple invertebrates offer a tractable alternative to complex vertebrate brains, facilitating holistic understanding of brain function. One such invertebrate is the marine chordateCiona, which has the benefit of a complete synaptic wiring diagram for its swimming larva. This “connectome” allowed identification of putative neural circuits driving defined behaviors. Fuller understanding of neural circuits, however, requires a description of the attributes of individual neurons. This study focuses on the excitatory neurotransmitter glutamate, which signals via a complex set of both ionotropic and metabotropic receptors. Here, we present a nervous system-wide prediction of GlutR expression inCionaat the individual neuron level, considered in the context of neural circuits, with emphasis on how GlutR expression accounts for function of neural circuits.

Neurosciences & Neurology↗

DOE OSTI2024

Chemical screening by time-resolved X-ray scattering to discover allosteric probes

Abstract Drug discovery relies on efficient identification of small-molecule leads and their interactions with macromolecular targets. However, understanding how chemotypes impact mechanistically important conformational states often remains secondary among high-throughput discovery methods. Here, we present a conformational discovery pipeline integrating time-resolved, high-throughput small-angle X-ray scattering (TR-HT-SAXS) and classic fragment screening applied to allosteric states of the mitochondrial import oxidoreductase apoptosis-inducing factor (AIF). By monitoring oxidized and X-ray-reduced AIF states, TR-HT-SAXS leverages structure and kinetics to generate a multidimensional screening dataset that identifies fragment chemotypes allosterically stimulating AIF dimerization. Fragment-induced dimerization rates, quantified with time-resolved SAXS similarity analysis ( k VR ), capture structure–activity relationships (SAR) across the top-ranked 4-aminoquinoline chemotype. Crystallized AIF–aminoquinoline complexes validate TR-SAXS-guided SAR, supporting this conformational chemotype for optimization. AIF–aminoquinoline structures and mutational analysis reveal active site F482 as an underappreciated allosteric stabilizer of AIF dimerization. This conformational discovery pipeline illustrates TR-HT-SAXS as an effective technology for targeting chemical leads to important macromolecular states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Orbital-selective time-domain signature of nematicity dynamics in the charge-density-wave phase of La 1.65 Eu 0.2 Sr 0.15 CuO 4

Understanding the interplay between charge, nematic, and structural ordering tendencies in cuprate superconductors is critical to unraveling their complex phase diagram. Using pump–probe time-resolved resonant X-ray scattering on the (0 0 1) Bragg peak at the Cu L 3 and O K resonances, we investigate nonequilibrium dynamics of Q a = Q b = 0 nematic order and its association with both charge density wave (CDW) order and lattice dynamics in La 1.65 Eu 0.2 Sr 0.15 CuO 4 . The orbital selectivity of the resonant X-ray scattering cross-section allows nematicity dynamics associated with the planar O 2 p and Cu 3 d states to be distinguished from the response of anisotropic lattice distortions. A direct time-domain comparison of CDW translational-symmetry breaking and nematic rotational-symmetry breaking reveals that these broken symmetries remain closely linked in the photoexcited state, consistent with the stability of CDW topological defects in the investigated pump fluence regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2006

The NASA Beyond Einstein Program

Einstein's legacy is incomplete, his theory of General relativity raises -- but cannot answer --three profound questions: What powered the big bang? What happens to space, time, and matter at the edge of a black hole? and What is the mysterious dark energy pulling the Universe apart? The Beyond Einstein program within NASA's Office of Space Science aims to answer these questions, employing a series of missions linked by powerful new technologies and complementary approaches towards shared science goals. The Beyond Einstein program has three linked elements which advance science and technology towards two visions; to detect directly gravitational wave signals from the earliest possible moments of the BIg Bang, and to image the event horizon of a black hole. The central element is a pair of Einstein Great Observatories, Constellation-X and LISA. Constellation-X is a powerful new X-ray observatory dedicated to X-Ray Spectroscopy. LISA is the first spaced based gravitational wave detector. These powerful facilities will blaze new paths to the questions about black holes, the Big Bang and dark energy. The second element is a series of competitively selected Einstein Probes, each focused on one of the science questions and includes a mission dedicated resolving the Dark Energy mystery. The third element is a program of technology development, theoretical studies and education. The Beyond Einstein program is a new element in the proposed NASA budget for 2004. This talk will give an overview of the program and the missions contained within it.

White, Nicholas E.↗

DOE OSTI2026

Quasi‐Steady State Supersaturation: Do High Values Derived From ESCAPE Represent Real High Supersaturations and the Potential for Condensational Invigoration?

Deep convective clouds were intensively sampled during the Experiment of Sea Breeze Convection, Aerosols, Precipitation, and Environment (ESCAPE) with coordinated flights of the NRC Convair-580 and SPEC Learjet. A total of 219 updraft core segments were sampled over coastal Texas and Louisiana under diverse meteorological conditions. Median updraft properties included widths of ∼1 km, velocities of 4.8 m s −1 , droplet number concentrations of ∼400 cm −3 , and liquid water contents of 0.9 g m −3 . The limitations of using the quasi-steady state approximation to derive supersaturations were explored. Supersaturation (S QSS ) estimated from in situ observations under a quasi-steady state assumption averaged 0.4% but occasionally exceeded 2%, with values >1% (high supersaturations) identified as statistical outliers. Two case studies illustrated the conditions linked to high supersaturations. In a storm over the Gulf, median core S QSS reached 2.46% in the developing stage compared to 2.17% in the mature stage under similar thermodynamic conditions. In a storm over coastal Louisiana, S QSS peaked near 11% within a 13.7-m s −1 updraft, accompanied by predominantly supercooled liquid droplets at −13°C and exceptionally low diameter concentrations of 0.29 mm cm −3 . Bootstrap analysis of all sampled cores showed that high supersaturations are most probable in cold and mixed-phase regimes with moderate to strong updrafts and are strongly influenced by vertical velocity and droplet number concentrations. In conclusion, while extreme supersaturations (∼10%) were rare, their occurrence underscores the need for targeted multiplatform observations to resolve their spatiotemporal variability and assess their potential role in deep convective invigoration.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2003

Evaluation of Trajectory Errors in an Automated Terminal-Area Environment

A piloted simulation experiment was conducted to document the trajectory errors associated with use of an airplane's Flight Management System (FMS) in conjunction with a ground-based ATC automation system, Center-TRACON Automation System (CTAS) in the terminal area. Three different arrival procedures were compared: current-day (vectors from ATC), modified (current-day with minor updates), and data link with FMS lateral navigation. Six active airline pilots flew simulated arrivals in a fixed-base simulator. The FMS-datalink procedure resulted in the smallest time and path distance errors, indicating that use of this procedure could reduce the CTAS arrival-time prediction error by about half over the current-day procedure. Significant sources of error contributing to the arrival-time error were crosstrack errors and early speed reduction in the last 2-4 miles before the final approach fix. Pilot comments were all very positive, indicating the FMS-datalink procedure was easy to understand and use, and the increased head-down time and workload did not detract from the benefit. Issues that need to be resolved before this method of operation would be ready for commercial use include development of procedures acceptable to controllers, better speed conformance monitoring, and FMS database procedures to support the approach transitions.

Oseguera-Lohr, Rosa M.↗

DOE OSTI2025

Infrared spectral signatures of interfacial water at TiO 2 –electrolyte interfaces from deep potential molecular dynamics

Vibrational spectroscopy is a powerful tool for probing water at oxide–electrolyte interfaces, but its molecular interpretation can be challenging. Here, we employ deep potential long-range molecular dynamics simulations with layer-resolved spectral analysis to investigate the microscopic origins of the infrared (IR) response of water at the interface with anatase TiO 2 (101), a prototypical oxide surface. The calculated interfacial spectra exhibit characteristic modifications compared to bulk water IR spectra, including enhanced intensities, a red shifted and broadened stretching band, and a higher-frequency shoulder, in qualitative agreement with experiments. Spectral decomposition shows that these signatures originate mainly from the first interfacial water layer, dominated by surface-bound H 2 O at Ti 5C sites, with secondary contributions from the second layer. A moderate salt concentration (0.4 M NaCl) leaves both the interfacial structure and the spectra essentially unchanged, while tuning the pH strongly modulates the spectral intensity. We establish a scaling relation linking the spectral intensity to the surface water dissociation fraction and the dipole moment, both governed by interfacial electric fields. These findings provide a microscopic framework for interpreting IR spectra of oxide–electrolyte interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗