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At least 649 records · Page 36

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Between the molecular and reactor scales, which are familiar to the chemical engineering community, lies an intermediate regime, here termed the “mesoscale,” where transport phenomena and reaction kinetics compete on similar time scales. Bioenergy and catalytic processes offer particularly important examples of mesoscale phenomena owing to their multiphase nature and the complex, highly variable porosity characteristic of biomass and many structured catalysts. In this review, we overview applications and methods central to mesoscale modeling as they apply to reaction engineering of biomass conversion and catalytic processing. A brief historical perspective is offered to put recent advances in context. Applications of mesoscale modeling are described, and several specific examples from biomass pyrolysis and catalytic upgrading of bioderived intermediates are highlighted. Methods including reduced order modeling, finite element and finite volume approaches, geometry construction and import, and visualization of simulation results are described; in each category, recent advances, current limitations, and areas for future development are presented. Owing to improved access to high-performance computational resources, advances in algorithm development, and sustained interest in reaction engineering to sustainably meet societal needs, we conclude that a significant upsurge in mesoscale modeling capabilities is on the horizon that will accelerate design, deployment, and optimization of new bioenergy and catalytic technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Polaron catastrophe within quantum acoustics

The quantum acoustic framework has recently emerged as a nonperturbative, coherent approach to electron–lattice interactions, uncovering rich physics often obscured by perturbative methods with incoherent scattering events. Here, we model the strongly coupled dynamics of electrons and acoustic lattice vibrations within this framework, representing lattice vibrations as coherent states and electrons as quantum wave packets, in a manner distinctively different from tight-binding or discrete hopping-based approaches. We derive and numerically implement electron backaction on the lattice, providing both visual and quantitative insights into electron wave packet evolution and the formation of acoustic polarons. We investigate polaron binding energies across varying material parameters and compute key observables—including mean square displacement, kinetic energy, potential energy, and vibrational energy—over time. Our findings reveal the conditions that favor polaron formation, which is enhanced by low temperatures, high deformation potential constants, slow sound velocities, and high effective masses. Additionally, we explore the impact of external electric and magnetic fields, showing that while polaron formation remains robust under moderate fields, it is weakly suppressed at higher field strengths. These results deepen our understanding of polaron dynamics and pave the way for future studies into nontrivial transport behavior in quantum materials.

Science & Technology - Other Topics↗

Transport Processes in Solution Crystal Growth

The objective of this effort is to conduct fundamental research in reduced gravity on transport processes occurring during solution crystal growth. Experimental techniques will be developed to monitor and control key parameters at the interface between a growing crystal and the solution from which it grows. Techniques developed will lead to an in-space experiment in the Shuttle. The focus will be on non-incursive ground-based laboratory measurements of model systems and the definition of requirements for space experimentation. Initially, aqueous solutions will be used for easier control and instrumentation. Model systems with imposed steady flows and simplified boundary conditions will be studied for characterization. Various nonincursive measurement techniques are being investigated for proper applications in a newly built laboratory capable of flow visualization, laser Doppler velocimetry, Schlieren photography, specklegram, holographic interferometry, and Raman spectroscopy.

Chai, A. T.↗

Leveraging gradient weighted class activation mapping to improve classification effectiveness: Case study in transportation infrastructure characterization

Roadway “corners†are common for pedestrian use, whether designated with markings or not. Different types of markings have been deployed, ranging from simple parallel lines to more complex designs. Understanding the impact of different types of crosswalks is important for public safety. In this work we explore methods to improve the logging of marked crosswalk types. We used the Roadway Information Database from the Second Strategic Highway Research Project and used active learning methods with transfer learning to identify the crosswalk types (marked or unmarked). Upon completion we found our classifiers were unable to perform above roughly 94% correct classifications. To improve their efficacy, we separated the crosswalks into their “fine grained†types and used Gradient-Weighted Class Activation Mapping to isolate and study the features that classified the crosswalks. We compared this with sampled manually marked crosswalks and present findings. We believe this use case can represent a process to improve the active learning method for some visual machine learning applications.

Karnowski, Thomas↗

Motion-base simulator study of control of an externally blown flap STOL transport aircraft after failure of an outboard engine during landing approach

A moving-base simulator investigation of the problems of recovery and landing of a STOL aircraft after failure of an outboard engine during final approach was made. The approaches were made at 75 knots along a 6 deg glide slope. The engine was failed at low altitude and the option to go around was not allowed. The aircraft was simulated with each of three control systems, and it had four high-bypass-ratio fan-jet engines exhausting against large triple-slotted wing flaps to produce additional lift. A virtual-image out-the-window television display of a simulated STOL airport was operating during part of the investigation. Also, a simple heads-up flight director display superimposed on the airport landing scene was used by the pilots to make some of the recoveries following an engine failure. The results of the study indicated that the variation in visual cues and/or motion cues had little effect on the outcome of a recovery, but they did have some effect on the pilot's response and control patterns.

Middleton, D. B.↗

Streaming Data in HPC Workflows Using ADIOS

The “IO Wall” problem, in which the gap between computation rate and data access rate grows continuously, poses significant problems to scientific workflows which have traditionally relied upon using the filesystem for intermediate storage between workflow stages. One way to avoid this problem in scientific workflows is to stream data directly from producers to consumers and avoiding storage entirely. However, the manner in which this is accomplished is key to both performance and usability. This paper presents the Sustainable Staging Transport, an approach which allows direct streaming between traditional file writers and readers with few application changes. SST is an ADIOS “engine”, accessible via standard ADIOS APIs, and because ADIOS allows engines to be chosen at run-time, many existing file-oriented ADIOS workflows can utilize SST for direct application-to-application communication without any source code changes. This paper describes the design of SST and presents performance results from various applications that use SST, for feeding model training with simulation data with substantially higher bandwidth than the theoretical limits of Frontier’s file system, for strong coupling of separately developed applications for multiphysics multiscale simulation, or for in situ analysis and visualization of data to complete all data processing shortly after the simulation finishes.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗

Gas Concentration Mapping of Arenal Volcano Using AVEMS

The Airborne Volcanic Emissions Mass Spectrometer (AVEMS) System developed by NASA-Kennedy Space Center and deployed in collaboration with the National Center for Advanced Technology (CENAT) and the University of Costa Rica was used for mapping the volcanic plume of Arenal Volcano, the most active volcano in Costa Rica. The measurements were conducted as part of the second CARTA (Costa Rica Airborne Research and Technology Application) mission conducted in March 2005. The CARTA 2005 mission, involving multiple sensors and agencies, consisted of three different planes collecting data over all of Costa Rica. The WB-57F from NASA collected ground data with a digital camera, an analog photogrametric camera (RC-30), a multispectral scanner (MASTER) and a hyperspectral sensor (HYMAP). The second aircraft, a King Air 200 from DoE, mounted with a LIDAR based instrument, targeted topography mapping and forest density measurements. A smaller third aircraft, a Navajo from Costa Rica, integrated with the AVEMS instrument and designed for real-time measurements of air pollutants from both natural and anthropogenic sources, was flown over the volcanoes. The improved AVEMS system is designed for deployment via aircraft, car or hand-transport. The 85 pound system employs a 200 Da quadrupole mass analyzer, has a volume of 92,000 cubic cm, requires 350 W of power at steady state, can operate up to an altitude of 41,000 feet above sea level (-65 C; 50 torr). The system uses on-board gas bottles on-site calibration and is capable of monitoring and quantifying up to 16 gases simultaneously. The in-situ gas data in this work, consisting of helium, carbon dioxide, sulfur dioxide and acetone, was acquired in conjunction of GPS data which was plotted with the ground imagery, topography and remote sensing data collected by the other instruments, allowing the 3 dimensional visualization of the volcanic plume at Arenal Volcano. The modeling of possible scenarios of Arenal s activity and its direct impact on the surrounding populated areas in now possible with the combined set of data, linking in-situ data with remote sensing data. The study also helps in the understanding of pyroclastic flow behavior in case of a major eruption.

Diaz, J. Andres↗

A HIRF-Map Certification Approach for UAM, AAM, and UAS Vehicles

Advanced Air Mobility (AAM), Urban Air Mobility (UAM), and Unmanned Aerial Systems (UAS) vehicles will fly in airspace similar to Transport Category Rotorcraft, requiring them to meet stringent requirements for High-Intensity Radiated Fields (HIRF) certification. The environment is notably severe, particularly compared to fixed-wing aircraft, due to operations at lower altitudes. This potentially exposes the vehicles to high-power transmitters on the ground, leading to significant challenges. High-level HIRF exposure can result in avionic system upsets, interference, and undesirable effects. Shielding and circuit protection against HIRF pose significant barriers concerning size, weight, and cost, especially for emerging electric vertical take-off and landing (eVTOL) and electric short take-off and landing (eSTOL) vehicles. This paper proposes a novel HIRF protection approach, aiming to reduce costs by certifying vehicles to a "vehicle tolerance level" lower than that required for Transport Category Rotorcraft. The remaining protection is achieved by maintaining a safe distance from known HIRF sources. This distance is calculated based on the vehicle's tolerance level and transmitter characteristics, such as transmit power, antenna beamwidth, and direction. Tailored flight maps are developed to identify transmitters and avoidance zones within an operating area or along a flight path, enabling restricted vehicle operations. Vehicles with higher tolerance levels could have smaller HIRF avoidance zones, allowing them to operate closer to transmitters. Transmitter data are sourced from government databases, such as those of the Federal Communications Commission (FCC) and the National Oceanic and Atmospheric Administration (NOAA). A map tool is developed using Matlab to calculate and visualize HIRF avoidance zones based on available databases. The tool determines stand-off distances based on input vehicle tolerance levels, displaying results on various base maps depicting HIRF-restricted areas. Illustrations cover various FCC transmitters, including AM/FM/TV transmitters, satellite earth stations, and NOAA weather radars. The HIRF zones of smaller transmitters, such as land-mobile radios, pagers, microwave links, and cellular towers, are also illustrated. An example of flight planning around transmitters is provided. For now, airports and government-owned lands are excluded due to limited access to sensitive transmitter data. Despite this approach, a minimum HIRF tolerance level for vehicles may still be necessary to cover mobile devices, cellular base stations, transmitters on other AAM vehicles, and other small power devices not included in the FCC databases. The paper discusses findings and areas for improving existing databases and suggests an approach for better access to sanitized data in more restricted government databases. This method significantly deviates from the standard approach and introduces slightly higher flight-planning complexity. However, the potential cost savings are considerable. Future AAM/UAM/UAS aeronautical charts could potentially incorporate these new HIRF avoidance zones. Keywords—HIRF; Map; AAM; UAM; UAS; Advanced Air Mobility; Urban Air Mobility; Unmanned Aerial Systems; Certification.

HIRF↗

Understanding the interplay between pilot fuel mixing and auto-ignition chemistry in hydrogen-enriched environment

The diesel-piloted dual-fuel compression ignition combustion strategy is well-suited to accelerate the decarbonization of transportation by adopting hydrogen as a renewable energy carrier into the existing internal combustion engine with minimal engine modifications. Despite the simplicity of engine modification, many questions remain unanswered regarding the optimal pilot injection strategy for reliable ignition with minimum pilot fuel consumption. The present study uses a single-cylinder heavy-duty optical engine to explore the phenomenology and underlying mechanisms governing the pilot fuel ignition and the subsequent combustion of a premixed hydrogen-air charge. The engine is operated in a dual-fuel mode with hydrogen premixed into the engine intake charge with a direct pilot injection of n-heptane as a diesel pilot fuel surrogate. Optical diagnostics used to visualize in-cylinder combustion phenomena include high-speed IR imaging of the pilot fuel spray evolution as well as high-speed HCHO* and OH* chemiluminescence as indicators of low-temperature and high-temperature heat release, respectively. Three pilot injection strategies are compared to explore the effects of pilot fuel mass, injection pressure, and injection duration on the probability and repeatability of successful ignition. The thermodynamic and imaging data analysis supported by zero-dimensional chemical kinetics simulations revealed a complex interplay between the physical and chemical processes governing the pilot fuel ignition process in a hydrogen containing charge. Hydrogen strongly inhibits the ignition of pilot fuel mixtures and therefore requires longer injection duration to create zones with sufficiently high pilot fuel concentration for successful ignition. Results show that ignition typically tends to rely on stochastic pockets with high pilot fuel concentration, which results in poor repeatability of combustion and frequent misfiring. In conclusion, this work has improved the understanding on how the unique chemical properties of hydrogen pose a challenge for maximization of hydrogen’s energy share in hydrogen dual-fuel engines and highlights a potential mitigation pathway.

33 ADVANCED PROPULSION SYSTEMS↗

Shuttle mission simulator

The simulator was designed to provide real time simulation capability for all phases of the Shuttle Transportation System orbital missions including prelaunch, ascent, onorbit operations, deorbit, entry, approach/landing, and rollout. Full mission continuity is provided in transition between these mission phases. Dual fixed and motion base crew stations, instructor/operator stations, and computer systems allow parallel, simultaneous crew training with either complex capable of being individually integrated with the mission control center. This integrated training capability allows flight control personnel training in the air/ground interface areas of tracking, telemetry (vehicle systems monitoring), uplink command control, and communications. With the exception of the simulated Data Processing System, which utilizes actual flight computers and associated flight software, all orbiter onboard systems are functionally simulated with extensive simulated malfunction capabilities. Additionally, crew out-the-window visual scenes, and aural cues are rigorously simulated.

Olasky, C.↗

Initial Piloted Simulation Evaluation of the Reference-H High-Speed Civil Transport Design During Takeoff and Recovery From Limit Flight Conditions

An initial assessment of a proposed High-Speed Civil Transport (HSCT) was conducted in the fall of 1995 at the NASA Langley Research Center. This configuration, known as the Industry Reference-H (Ref.-H), was designed by the Boeing Aircraft Company as part of their work in the High Speed Research program. It included a conventional tail, a cranked-arrow wing, four mixed-flow turbofan engines, and capacity for transporting approximately 300 passengers. The purpose of this assessment was to evaluate and quantify operational aspects of the Reference-H configuration from a pilot's perspective with the additional goal of identifying design strengths as well as any potential configuration deficiencies. This study was aimed at evaluating the Ref.-H configuration at many points of the aircraft's envelope to determine the suitability of the vehicle to accomplish typical mission profiles as well as emergency or envelope-limit conditions. Pilot-provided Cooper-Harper ratings and comments constituted the primary vehicle evaluation metric. The analysis included simulated real-time piloted evaluations, performed in a 6 degree of freedom motion base NASA Langley Visual-Motion Simulator, combined with extensive bath analysis. The assessment was performed using the third major release of the simulation data base (known as Ref.-H cycle 2B).

Glaab, Louis J.↗

Modeling the impact of riparian hollows on river corridor nitrogen exports, Frontiers in Water: Dataset

This package contains all reactive transport simulation outputs used in "Modeling the impact of riparian hollows on river corridor nitrogen exports" (Rogers, D.B., et al., 2021). The simulation outputs reflect hydrological and biogeochemical behavior of a single, generalized riparian hollow located in the intra-meander region of a sub-alpine floodplain under transient hydrological conditions. The context for, purpose of, and conclusions drawn from this model are detailed in Rogers, D.B., et al., 2021.The .zip file contains simulation outputs for each of the five time periods analyzed (see metadata for specific dates), with each folder representing one continuous simulation period. Within each folder are the raw simulation outputs, which are comprised of hundreds of files. Files ending in ".vtk" are best visualized and analyzed using ParaView (https://www.paraview.org). All other files are best viewed or analyzed using R. For a detailed description of the meaning of each file, refer to the ".fls" file located in each folder.

54 ENVIRONMENTAL SCIENCES↗

2025 Advances in NekRS: Supporting improved performance for nuclear applications

This report presents several 2025 advancements in NekRS, a high-fidelity spectral element CFD code developed at Argonne National Laboratory to support the NEAMS thermal-hydraulics program. The forthcoming v25 release consolidates several of these advances, adding new features for portability across heterogeneous GPU architectures, real-time in situ visualization, improved turbulence modeling, and conjugate heat transfer coupling. Over the past year, NekRS has demonstrated strong scalability and performance on DOE’s leading exascale platforms, including Aurora and Frontier, confirming its readiness for some of the largest and most complex simulations attempted to date. These achievements provide a powerful new platform for high-fidelity data generation, which in turn supports the development and validation of advanced closure models critical for reactor safety and design. Significant algorithmic innovations have also been introduced. A new global runtime h-refinement capability simplifies workflows by reducing mesh preparation burdens and enabling coarse-to-fine restarts. Building on this, a novel multigrid strategy was implemented to accelerate pressure and transport solves at scale, addressing long-standing bottlenecks in exascale CFD. Together, these developments improve both the efficiency and accessibility of high-fidelity simulations for reactor-relevant problems. Collectively, these enhancements represent a major step forward in simulation technology, positioning NekRS as a cornerstone of NEAMS efforts to enable accurate, efficient, and scalable high-fidelity analysis of advanced nuclear systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography

The water oxidation reaction in photosystem II (PS II) produces most of the molecular oxygen in the atmosphere, which sustains life on Earth, and in this process releases four electrons and four protons that drive the downstream process of CO 2 fixation in the photosynthetic apparatus. The catalytic center of PS II is an oxygen-bridged Mn 4 Ca complex (Mn 4 CaO 5 ) which is progressively oxidized upon the absorption of light by the chlorophyll of the PS II reaction center, and the accumulation of four oxidative equivalents in the catalytic center results in the oxidation of two waters to dioxygen in the last step. The recent emergence of X-ray free-electron lasers (XFELs) with intense femtosecond X-ray pulses has opened up opportunities to visualize this reaction in PS II as it proceeds through the catalytic cycle. In this review, we summarize our recent studies of the catalytic reaction in PS II by following the structural changes along the reaction pathway via room-temperature X-ray crystallography using XFELs. The evolution of the electron density changes at the Mn complex reveals notable structural changes, including the insertion of O X from a new water molecule, which disappears on completion of the reaction, implicating it in the O—O bond formation reaction. We were also able to follow the structural dynamics of the protein coordinating with the catalytic complex and of channels within the protein that are important for substrate and product transport, revealing well orchestrated conformational changes in response to the electronic changes at the Mn 4 Ca cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluation of Low Cost, User-Centered Alerting Devices for the Mitigation of Flight Crew Spatial Disorientation

The National Aeronautics and Space Administration (NASA) is conducting research into technologies which have the potential to reduce flight crew Spatial Disorientation (SD). While flight deck technology has advanced rapidly over the past fifty (50) years, the reported occurrences of flight crew SD have not decreased. The Cost-Effective Devices for Alerting Research (CEDAR) effort has focused on the identification and development of low cost, user-centered alerting solutions for the purpose of mitigating the occurrence of flight crew SD. This effort seeks to evaluate both existing technologies as well as new and emerging technologies which have a viable path to implementation in commercial aviation within the next five (5) years. This research is intended to develop a proof-of-concept for real-time SD mitigation which could eventually be utilized to improve safety in future air transport operations. NASA has partnered with the United States Naval Aeromedical Research Unit in Dayton, OH (NAMRU-D) to conduct flight crew SD research utilizing their Disorientation Research Device (DRD), dubbed “The Kraken”. This high-tech simulator features never-before-seen capabilities for side-by-side commercial aviation flight crew SD research, and is capable of re-creating the forces necessary to induce SD illusions in a safe and repeatable manner. Prototype SD mitigation solutions were incorporated into this simulator for scenario-based testing and evaluation using airline pilots within a contextually representative operational environment. SD mitigation technology prototypes designed to provide haptic feedback for both alerting and guidance, as well as innovative visual and aural alerting displays were evaluated. In December 2014, as a result of analyzing eighteen (18) loss-of-control events, the Commercial Aviation Safety Team (CAST) recommended research into flight deck technologies that have potential to mitigate the problems and contributing factors that lead to flight crew loss of airplane state awareness (ASA) and conditions likely to produce SD. The aviation community (government, industry and academia) have been charged with conducting research into cost-effective, user-centered flight deck alerting systems to alert flight crews; especially for the two conditions that produced SD (sub-threshold rolls and the somatogravic illusion). Somatogravic illusions are defined as illusions in which “there is a false perception of attitude on exposure to a force vector that differs in direction and/or magnitude from the normal gravitational force”. The sub-threshold roll illusion (aka the “leans” illusion) is a false sensation of roll attitude. A prolonged roll of less than two degrees becomes physiologically imperceptible to the pilot, and can lead to an incorrect perception of aircraft orientation. The sub-threshold roll illusion forms the entry point for the “graveyard spiral”, a maneuver in which the pilot’s corrective action (based on their false perception of aircraft orientation) causes the aircraft to spiral down into the ground. In both of these SD illusions, it is when the pilot attempts to correct the aircraft’s attitude (based on a false perception of its state) that problems arise, sometimes with lethal consequences.

Ronald J Daiker↗

Nanoscale Conductivity Imaging of Correlated Electronic States in WSe 2 /WS 2 Moiré Superlattices

We report the nanoscale conductivity imaging of correlated electronic states in angle-aligned WSe 2 /WS 2 heterostructures using microwave impedance microscopy. Here, the noncontact microwave probe allows us to observe the Mott insulating state with one hole per moiré unit cell that persists for temperatures up to 150 K, consistent with other characterization techniques. In addition, we identify for the first time a Mott insulating state at one electron per moiré unit cell. Appreciable inhomogeneity of the correlated states is directly visualized in the hetero-bilayer region, indicative of local disorders in the moiré superlattice potential or electrostatic doping. Our work provides important insights on 2D moiré systems down to the microscopic level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effect of Anatomical Modeling on Space Radiation Dose Estimates: A Comparison of Doses for NASA Phantoms and 5th, 50th, and 95th Percentile UF Hybrid Phantoms

The estimate of absorbed dose to individual organs of a space crewmember is affected by the geometry of the anatomical model of the astronaut used in the radiation transport calculation. For astronaut dosimetry, NASA currently uses the computerized anatomical male (CAM) and computerized anatomical female (CAF) stylized phantoms to represent astronauts in its operational radiation dose analyses. These phantoms are available in one size and in two body positions. In contrast, the UF Hybrid Adult Male and Female (UFHADM and UFHADF) phantoms have organ shapes based on actual CT data. The surfaces of these phantoms are defined by non-uniform rational B-spline surfaces, and are thus flexible in terms of body morphometry and extremity positioning. In this study, UFHADM and UFHADF are scaled to dimensions corresponding to 5th, 50th, and 95th percentile (PCTL) male and female astronauts. A ray-tracing program is written in Visual Basic 2008, which is then used to create areal density maps for dose points corresponding to various organs within the phantoms. The areal density maps, along with appropriate space radiation spectra, are input into the NASA program couplet HZETRN/BRYNTRN, and organ doses are calculated. The areal density maps selected tissues and organs of the 5th, 50th, and 95th PCTL male and female phantoms are presented and compared. In addition, the organ doses for the 5th, 50th, and 95th PCTL male and female phantoms are presented and compared to organ doses for CAM and CAF.

Bahadori, A.↗

Analysis of ZTE MRI application to sandstone and carbonate

Micro-tomography (μCT) and nuclear magnetic resonance (NMR) have been used to characterize porous media for decades. Here, Magnetic Resonance Imaging (MRI) enables direct visualization of pore architecture and many pulse sequences exist. In this work, we tested the MRI pulse sequence Zero Echo Time (ZTE) to study sandstone and carbonate for its ability to address short relaxation times. We aimed at resolving two fluid conduit scales, i.e. pores and fractures. In this research, we study tighter porous systems than those previously reported using ZTE. Additionally, Pore Cluster Analysis (PCA), combined with ZTE, can be used to analyze pore-fracture connectivity of relatively large core plugs. We show that ZTE can resolve two-scale pore systems simultaneously, i.e. fractures and pores. By combining Time-Domain NMR pore-size analysis and PCA, we show that careful selection of resolution is necessary to understand transport in porous media.

02 PETROLEUM↗