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All sources NASA NTRS DOE OSTI

NASA NTRS2018

An Exploratory Evaluation of UAS Detect and Avoid Operations in the Terminal Environment

New technical standards for Unmanned Aircraft Systems (UAS) detect and avoid (DAA) systems mark recent progress toward realizing the goal of full integration of UAS into the National Airspace System (NAS). The DAA system is intended to provide a means of compliance with operating regulations that required pilots on board manned aircraft to remain "well clear" of other aircraft which is accomplished through out-the-window visual acquisition of other aircraft and application of a subjective judgment of safe separation. The requirements for the DAA system, including the specification of a DAA well clear threshold as well as functional requirements for detecting, tracking, alerting and guidance processing, and displays, are specified in DO-365, Minimum Operational Performance Standards (MOPS) for DAA Systems developed within RTCA (Radio Technical Commission for Aeronautics) Special Committee 228 (SC-228). Intended as the first in a series of phased versions, these requirements are frequently referred to as the "Phase 1" DAA system. The Phase 1 DAA system is limited for use by aircraft transitioning to and from Class A or special use airspace, through Class D, E, and G airspace. In particular, the Phase 1 DAA MOPS are not intended for terminal airspace operations, a critical gap for enabling a full range of UAS operations. The application of the Phase 1 DAA system and DAA well clear threshold within the terminal area is predicted to result in a high number of unnecessary alerts when the UAS is safely separated from other traffic. The goal of the present study was to examine pilot performance and operational issues related to the operation of the Phase 1 DAA system in a terminal area. This experiment was intended as an exploratory study that would be used to inform the development of a new terminal area-specific DAA well clear definition, and associated alerting and guidance requirements. The two main objectives of this study were to: 1) characterize pilot behavior in the terminal environment with the Phase 1 DAA system, and 2) investigate the effect of modifications to the Phase 1 DAA alerting and guidance structure. In particular, the authors were interested in determining whether the removal of specific alerting and guidance levels, without changing the DAA well clear definition or alerting thresholds, would impact pilot performance while conducting terminal operations. The results indicate that the Phase 1 well clear definition and alerting and guidance resulted in frequent alerting that degraded pilots' ability to discriminate between encounters where another aircraft was safely separated versus when a maneuver was necessary. The resulting impact on pilot performance was slower response times and higher frequency and severity of losses of DAA well clear compared to those observed for experiments examining pilot performance in the en route environment. There was no significant effect of alerting and guidance display configuration on pilot performance.

terminal area↗

NASA NTRS2018

An Exploratory Evaluation of UAS Detect and Avoid Operations in the Terminal Environment

New technical standards for Unmanned Aircraft Systems (UAS) detect and avoid (DAA) systems mark recent progress toward realizing the goal of full integration of UAS into the National Airspace System (NAS). The DAA system is intended to provide a means of compliance with operating regulations that required pilots on board manned aircraft to remain "well clear" of other aircraft which is accomplished through out-the-window visual acquisition of other aircraft and application of a subjective judgment of safe separation. The requirements for the DAA system, including the specification of a DAA well clear threshold as well as functional requirements for detecting, tracking, alerting and guidance processing, and displays, are specified in DO-365, Minimum Operational Performance Standards (MOPS) for DAA Systems developed within RTCA Special Committee 228 (SC-228). Intended as the first in a series of phased versions, these requirements are frequently referred to as the "Phase 1" DAA system. The Phase 1 DAA system is limited for use by aircraft transitioning to and from Class A or special use airspace, through Class D, E, and G airspace. In particular, the Phase 1 DAA MOPS are not intended for terminal airspace operations, a critical gap for enabling a full range of UAS operations. The application of the Phase 1 DAA system and DAA well clear threshold within the terminal area is predicted to result in a high number of unnecessary alerts when the UAS is safely separated from other traffic. The goal of the present study was to examine pilot performance and operational issues related to the operation of the Phase 1 DAA system in a terminal area. This experiment was intended as an exploratory study that would be used to inform the development of a new terminal area-specific DAA well clear definition, and associated alerting and guidance requirements. The two main objectives of this study were to: 1) characterize pilot behavior in the terminal environment with the Phase 1 DAA system, and 2) investigate the effect of modifications to the Phase 1 DAA alerting and guidance structure. In particular, the authors were interested in determining whether the removal of specific alerting and guidance levels, without changing the DAA well clear definition or alerting thresholds, would impact pilot performance while conducting terminal operations. The results indicate that the Phase 1 well clear definition and alerting and guidance resulted in frequent alerting that degraded pilots' ability to discriminate between encounters where another aircraft was safely separated versus when a maneuver was necessary. The resulting impact on pilot performance was slower response times and higher frequency and severity of losses of DAA well clear compared to those observed for experiments examining pilot performance in the en route environment. There was no significant effect of alerting and guidance display configuration on pilot performance.

Rorie, Conrad↗

NASA NTRS1973

Double expansion nozzles for shock tunnels and Ludwieg tubes

Double expansion nozzles use a shock system located between two sonic throats in order to exchange total pressure for flow cross-sectional area. They can be useful for gaskinetic and aerodynamic flows that otherwise cannot take advantage of available pressure capability. This paper reports experiments with a 7.5 by 10 cm, Mach 3 nozzle operated in both conventional and double expansion nozzle modes using 7.5 by 10 cm and 2.5 cm I.D. Ludwieg drive tubes, respectively. Pressure traces document a simple starting model for the double expansion case, while holographic interferometry has been used to establish and compare nozzle flow quality. Interferometry is also used to estimate turbulence levels through onset of fringe breakdown. The measurements generally show that, with careful design, double expansion nozzles can be used to extend facility performance without loss in flow quality and with acceptable loss in testing time.

Russell, D. A.↗

NASA NTRS1976

Attenuation diversity measurements at 20 and 30 GHz

The results of data obtained at The University of Texas at Austin in conjunction with the ATS-6 millimeter wave experiment are presented. Attenuation measurements at 30 GHz and sky noise data at 20 GHz were obtained for 93 days simultaneously at each of two sites separated by 11 km and for 314 days at one site. The ratio of the loss at 30 GHz to that at 20 GHz due to rain varied from about 2 to about 4 with a median value of 2.65. This value was used to estimate 30 GHz losses for the 38.6% of time during attenuation events for which the satellite link was not available. Space diversity reduced outage time for a system in Austin, Texas, with a 10 db fade margin at 30 GHz from 3.8 hours to 4.1 minutes for the 93 days. Extrapolated to a yearly base this corresponds to 15 hours and to 16 minutes respectively. A plot of maximum observed cloud height against maximum hourly attenuation indicates that for a given attenuation level a lower limit is set for the maximum cloud height.

Vogel, W. J.↗

NASA NTRS1982

A conceptual study of the potential for automotive-derived and free-piston Stirling engines in 30- to 400-kilowatt stationary power applications

The technical feasibility of applying automotive-derived kinematic and free-piston Stirling engine concepts for stationary applications was explored. Automotive-derived engines offer cost advantages by providing a mature and developd engine technology base with downrating and parts commonality options for specific applications. Two engine sizes (30 and 400 kW), two Stirling engine configurations (kinematic and free-piston), and two output systems (crankshaft and hydraulic pump) were studied. The study includes the influences of using either hydrogen or helium as the working gas. The first kinematic configuration selects an existing Stirling engine design from an automotive application and adapts it to stationary requirements. A 50,000-hour life requirement was established by downrating the engine to 40 kW and reducing auxiliary loads. Efficiency improvements were gained by selective material and geometric variations and peak brake efficiency of 36.8 percent using helium gas was achieved. The second design was a four-cylinder, 400 kW engine, utilizing a new output drive system known as the z-crank, which provides lower friction losses and variable stroke power control. Three different material and working gas combinations were considered. Brake efficiency levels varied from 40.5 percent to 45.6 percent. A 37.5 kW single-cycle, free-piston hydraulic output design was generated by scaling one cylinder of the original automotive engine and mating it to a counterbalanced reciprocal hydraulic pump. Metallic diaphragms were utilized to transmit power.

Vatsky, A.↗

NASA NTRS1992

Effects of bleed air extraction on thrust levels on the F404-GE-400 turbofan engine

A ground test was performed to determine the effects of compressor bleed flow extraction on the performance of F404-GE-400 afterburning turbofan engines. The two engines were installed in the F/A-18 High Alpha Research Vehicle at the NASA Dryden Flight Research Facility. A specialized bleed ducting system was installed onto the aircraft to control and measure engine bleed airflow while the aircraft was tied down to a thrust measuring stand. The test was conducted on each engine and at various power settings. The bleed air extraction levels analyzed included flow rates above the manufacturer's maximum specification limit. The measured relationship between thrust and bleed flow extraction was shown to be essentially linear at all power settings with an increase in bleed flow causing a corresponding decrease in thrust. A comparison with the F404-GE-400 steady-state engine simulation showed the estimation to be within +/- 1 percent of measured thrust losses for large increases in bleed flow rate.

Yuhas, Andrew J.↗

NASA NTRS1992

Effects of bleed air extraction of thrust levels on the F404-GE-400 turbofan engine

Yuhas, Andrew J.↗

NASA NTRS1945

An Experimental Investigation of Several Low-Drag Wing-Nacelle Combinations with Internal Air Flow

The results of an experimental investigation of several low-drag wing-nacelle combinations, incorporating internal air-flow systems, are presented. The external-drag increments due to these nacelles are between one-half and two-thirds of those of conventional nacelle forms. This improvement is accomplished with only minor effects on the lift and moment characteristics of the wing. The procedure employed to determine the external shape of such low-drag nacelles is considered in detail. The design of an efficient internal-flow system with or without a blower or throttle, presents no serious problems. The energy losses in the expansion before the engine and the contraction thereafter can be kept small. It is believed that these nacelles have a wide application in housing engine pusher-propeller units and, with some alteration, jet-propulsion devices. It is probable that the low external drags may not be realized if such nacelles are used with a tractor propeller because of the high level of turbulence in the propeller slipstream.

Allen, H. Julian↗

DOE OSTI2022

Spatial calibration and synthetic diagnostic of a multi-energy hard x-ray camera at WEST tokamak

WEST (tungsten environment in steady-state tokamak) is starting operation for the first time with a water-cooled full tungsten divertor, enabling long pulse operation. Heating is provided by radiofrequency systems, including lower hybrid current drive (LHCD). In this context, a compact multi-energy hard x-ray camera has been installed for energy and space-resolved measurements of the electron temperature, the fast electron tail density produced by LHCD and runaway electrons, and the beam–target emission of tungsten at the target due to fast electron losses interacting with the divertor plates. The diagnostic is a pinhole camera based on a 2D pixel array detector (Pilatus 3 CdTe CMOS Hybrid-Pixel detector produced by DECTRIS). The novelty of this diagnostic technique is the detector’s capability of adjusting the threshold energy at pixel level. This innovation provides great flexibility in the energy configuration, allowing simultaneous space and energy-resolved x-ray measurements. This contribution details two important steps in the preparation of the diagnostic operation. First, the in-vessel spatial calibration that was carried out with a radioactive source. Second, the synthetic diagnostic is obtained by the suite of codes ALOHA/C3PO/LUKE/R5-X2, which simulates LH wave propagation and absorption, as well as the fast electron bremsstrahlung production.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

MEP pathway products allosterically promote monomerization of deoxy-D-xylulose-5-phosphate synthase to feedback-regulate their supply

Isoprenoids are a very large and diverse family of metabolites required by all living organisms. All isoprenoids derive from the double-bond isomers isopentenyl diphosphate (IPP) and dimethylallyl diphosphate (DMAPP), which are produced by the methylerythritol 4-phosphate (MEP) pathway in bacteria and plant plastids. It has been reported that IPP and DMAPP feedback-regulate the activity of deoxyxylulose 5-phosphate synthase (DXS), a dimeric enzyme that catalyzes the main flux-controlling step of the MEP pathway. Here we provide experimental insights into the underlying mechanism. Isothermal titration calorimetry and dynamic light scattering approaches showed that IPP and DMAPP can allosterically bind to DXS in vitro, causing a size shift. In silico ligand binding site analysis and docking calculations identified a potential allosteric site in the contact region between the two monomers of the active DXS dimer. Modulation of IPP and DMAPP contents in vivo followed by immunoblot analyses confirmed that high IPP/DMAPP levels resulted in monomerization and eventual aggregation of the enzyme in bacterial and plant cells. Loss of the enzymatically active dimeric conformation allows a fast and reversible reduction of DXS activity in response to a sudden increase or decrease in IPP/DMAPP supply, whereas aggregation and subsequent removal of monomers that would otherwise be available for dimerization appears to be a more drastic response in the case of persistent IPP/DMAPP overabundance (e.g., by a blockage in their conversion to downstream isoprenoids). Our results represent an important step toward understanding the regulation of the MEP pathway and rational design of biotechnological endeavors aimed at increasing isoprenoid contents in microbial and plant systems.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2003

Effects Of Environmental And Operational Stresses On RF MEMS Switch Technologies For Space Applications

Micro Electro Mechanical Systems (MEMS) have been heralded for their ability to provide tremendous advantages in electronic systems through increased electrical performance, reduced power consumption, and higher levels of device integration with a reduction of board real estate. RF MEMS switch technology offers advantages such as low insertion loss (0.1- 0.5 dB), wide bandwidth (1 GHz-100 GHz), and compatibility with many different process technologies (quartz, high resistivity Si, GaAs) which can replace the use of traditional electronic switches, such as GaAs FETS and PIN Diodes, in microwave systems for low signal power (x < 500 mW) applications. Although the electrical characteristics of RF MEMS switches far surpass any existing technologies, the unknown reliability, due to the lack of information concerning failure modes and mechanisms inherent to MEMS devices, create an obstacle to insertion of MEMS technology into high reliability applications. All MEMS devices are sensitive to moisture and contaminants, issues easily resolved by hermetic or near-hermetic packaging. Two well-known failure modes of RF MEMS switches are charging in the dielectric layer of capacitive membrane switches and contact interface stiction of metal-metal switches. Determining the integrity of MEMS devices when subjected to the shock, vibration, temperature extremes, and radiation of the space environment is necessary to facilitate integration into space systems. This paper will explore the effects of different environmental stresses, operational life cycling, temperature, mechanical shock, and vibration on the first commercially available RF MEMS switches to identify relevant failure modes and mechanisms inherent to these device and packaging schemes for space applications. This paper will also describe RF MEMS Switch technology under development at NASA GSFC.

Jah, Muzar↗

NASA NTRS2016

Regulation of Bone Formation During Disuse by miRNA

Astronauts lose bone structure during long-duration spaceflight. These changes are due, in part, to insufficient bone formation by the osteoblast cells. Little is known about the role that small (approximately 22 nucleotide), non-coding micro-RNAs (miRNAs) play in the osteoblast response to microgravity. We hypothesize that osteoblast-lineage cells alter their miRNA status during microgravity exposure, contributing to impaired bone formation during weightlessness. To simulate weightlessness, female mice (C57BL/6, Charles River, 10 weeks of age, n = 6) were hindlimb unloaded for 12 days. Age-matched and normally ambulating mice served as controls (n=6). To assess the expression of miRNAs in skeletal tissue, the right and left tibia of the mice were collected ex vivo and cleaned of soft-tissue and marrow. Total RNA was collected from tibial bone and relative abundance was measured for miRNAs of interest using quantitative real time PCR array looking at 372 unique and well-characterized mature miRNAs using the delta-delta Ct method. Transcripts of interest were normalized to an average of 6 reference RNAs. Preliminary results show that hindlimb unloading decreased the expression of 14 miRNAs to less than 1.4-2.9X control levels and increased the expression of 5 miRNAs relative to the control mice greater than 1-2-1.5X (p less than 0.05, respectively). Using the miRSystem we assessed overlapping target genes predicted to be regulated by multiple members of the 19 differentially expressed miRNAs as well as in silico predicted targets of our individual miRNAs. Our miRSystem results indicated that a number of our differentially expressed miRNAs were regulators of genes related to the Wnt-Beta Catenin pathway-a known regulator of bone health-and, interestingly, the estrogen-mediated cell-cycle regulation pathway, which may indicate that simulated weightlessness induced systemic hormonal changes that contributed to bone loss. We plan to follow up these findings by measuring gene expression of miRNA-regulated genes within these two pathways with the aim of furthering our understanding of the function of miRNAs in the skeletal response to spaceflight.

bone↗

DOE OSTI2025

Millimeter-Wave Superconducting Qubit

Manipulating the electromagnetic spectrum at the single-photon level is fundamental for quantum experiments. In the visible and infrared ranges, this can be accomplished with atomic quantum emitters, and with superconducting qubits such control is extended to the microwave range (below 10 GHz). Meanwhile, the region between these two energy ranges presents an unexplored opportunity for innovation. We bridge this gap by scaling up a superconducting qubit to the millimeter-wave range (near 100 GHz). Working in this energy range greatly reduces sensitivity to thermal noise compared to microwave devices, enabling operation at significantly higher temperatures, up to 1 K. This has many advantages by removing the dependence on rare 3⁢ He for refrigeration, simplifying cryogenic systems, and providing orders-of-magnitude higher cooling power, lending the flexibility needed for novel quantum sensing and hybrid experiments. Using low-loss niobium trilayer junctions, we realize a qubit at 72 GHz cooled to 0.87 K using only 4 ⁢He. We perform Rabi oscillations to establish control over the qubit state, and measure relaxation and dephasing times of 15.8 and 17.4 ns, respectively. This demonstration of a millimeter-wave quantum emitter offers exciting prospects for enhanced sensitivity thresholds in high-frequency photon detection, provides new options for quantum transduction and for scaling up and speeding up quantum computing, enables integration of quantum systems where 3 ⁢He refrigeration units are impractical, and, importantly, paves the way for quantum experiments exploring a novel energy range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

Aluminum 2219-T87 and 5456-H116 - A comparative study of spacecraft wall materials in dual-wall structures under hypervelocity impact

All earth-orbiting spacecraft are susceptible to high-speed impacts by pieces of orbital debris. To prevent mission failure and possibly loss of life, protection against perforation by high-speed orbital debris particles must be included in the spacecraft design. Although any number of materials can be used to manufacture perforation-resistant structures, aluminum is often used in such systems because of its relatively high strength-to-weight ratio. This paper presents the results of a study in which the high speed impact response characteristics of dual-wall structures made from two different aluminum alloys were analyzed to determine which alloy would be more suitable for use in a perforation-resistant dual-wall structural system that is to be exposed to the orbital debris environment. Impact response characteristics were obtained numerically and experimentally. At impact speeds below 7 km/s, it was found that the two aluminum alloys considered contributed similar levels of perforation resistance; at speeds in excess of 7 km/s, aluminum 2219-T87 was superior to aluminum 5546-H116 in preventing perforation of dual-wall structural systems.

Schonberg, William P.↗

NASA NTRS2012

An Integrated, Layered-Spinel Composite Cathode for Energy Storage Applications

At low operating temperatures, commercially available electrode materials for lithium-ion batteries do not fully meet the energy and power requirements for NASA fs exploration activities. The composite cathode under development is projected to provide the required energy and power densities at low temperatures and its usage will considerably reduce the overall volume and weight of the battery pack. The newly developed composite electrode material can provide superior electrochemical performance relative to a commercially available lithium cobalt system. One advantage of using a composite cathode is its higher energy density, which can lead to smaller and lighter battery packs. In the current program, different series of layered-spinel composite materials with at least two different systems in an integrated structure were synthesized, and the volumetric and gravimetric energy densities were evaluated. In an integrated network of a composite electrode, the effect of the combined structures is to enhance the capacity and power capabilities of the material to levels greater than what is possible in current state-of-the-art cathode systems. The main objective of the current program is to implement a novel cathode material that meets NASA fs low temperature energy density requirements. An important feature of the composite cathode is that it has at least two components (e.g., layered and spinel) that are structurally integrated. The layered material by itself is electrochemically inactive; however, upon structural integration with a spinel material, the layered material can be electrochemically activated, thereby delivering a large amount of energy with stable cycling. A key aspect of the innovation has been the development of a scalable process to produce submicronand micron-scale particles of these composite materials. An additional advantage of using such a composite electrode material is its low irreversible loss (.5%), which is primarily due to the unique activation of the composite. High columbic efficiency (greater than 99%) upon cycling may indicate the formation of a stable SEI (solid-electrolyte interface) layer, which can contribute to long cycle life. The innovation in the current program, when further developed, will enable the system to maintain high energy and power densities at low temperatures, improve efficiency, and further stabilize and enhance the safety of the cell.

Hagh, Nader↗

NASA NTRS1999

Aerosols and Particulates Workshop Sampling Procedures and Venues Working Group Summary

The Sampling Procedures and Venues Workgroup discussed the potential venues available and issues associated with obtaining measurements. Some of the issues included Incoming Air Quality, Sampling Locations, Probes and Sample Systems. The following is a summary of the discussion of the issues and venues. The influence of inlet air to the measurement of exhaust species, especially trace chemical species, must be considered. Analysis procedures for current engine exhaust emissions regulatory measurements require adjustments for air inlet humidity. As a matter of course in scientific investigations, it is recommended that "background" measurements for any species, particulate or chemical, be performed during inlet air flow before initiation of combustion, if possible, and during the engine test period as feasible and practical. For current regulatory measurements, this would be equivalent to setting the "zero" level for conventional gas analyzers. As a minimum, it is recommended that measurements of the humidity and particulates in the incoming air be taken at the start and end of each test run. Additional measurement points taken during the run are desirable if they can be practically obtained. It was felt that the presence of trace gases in the incoming air is not a significant problem. However, investigators should consider the ambient levels and influences of local air pollution for species of interest. Desired measurement locations depend upon the investigation requirements. A complete investigation of phenomenology of particulate formation and growth requires measurements at a number of locations both within the engine and in the exhaust field downstream of the nozzle exit plane. Desirable locations for both extractive and in situ measurements include: (1) Combustion Zone (Multiple axial locations); (2) Combustor Exit (Multiple radial locations for annular combustors); (3) Turbine Stage (Inlet and exit of the stage); (4) Exit Nozzle (Multiple axial locations downstream of the nozzle). Actual locations with potential for extractive or non-intrusive measurements depend upon the test article and test configuration. Committee members expressed the importance of making investigators aware of various ports that could allow access to various stages of the existing engines. Port locations are engine si)ecific and might allow extractive sampling or innovative hybrid optical-probe access. The turbine stage region was one the most desirable locations for obtaining samples and might be accessed through boroscope ports available in some engine designs. Discussions of probes and sampling systems quickly identified issues dependent on particular measurement quantities. With general consensus, the group recommends SAE procedures for measurements and data analyses of currently regulated exhaust species (CO2, CO, THC, NO(x),) using conventional gas sampling techniques. Special procedures following sound scientific practices must be developed as required for species and/or measurement conditions not covered by SAE standards. Several issues arose concerning short lived radicals and highly reactive species. For conventional sampling, there are concerns of perturbing the sample during extraction, line losses, line-wall reactions, and chemical reactions during the sample transport to the analyzers. Sample lines coated with quartz.or other materials should be investigated for minimization of such effects. The group advocates the development of innovative probe techniques and non-intrusive optical techniques for measurement of short lived radicals and highly reactive species that cannot be sampled accurately otherwise. Two innovative probe concepts were discussed. One concept uses specially designed probes to transfer optical beams to and from a region of flow inaccessible by traditional ports or windows. The probe can perturb the flow field but must have a negligible impact on the region to be optically sampled. Such probes are referred to as hybrid probes and are under development at AEDC for measurement in the high pressure, high temperature of a combustor under development for power generation. The other concept consists of coupling an instrument directly to the probe. The probe would isolate a representative sample stream, freeze chemical reactions and direct the sample into the analyzer portion of the probe. Thus, the measurement would be performed in situ without sample line losses due either to reactions or binding at the wall surfaces. This concept was used to develop a fast, in situ, time-of-flight mass spectrometer measurement system for temporal quantification of NO in the IMPULSE facility at AEDC. Additional work is required in this area to determine the best probe and sampling technique for each species measurement requirement identified by the Trace Chemistry Working Group. A partial list of Venues was used as a baseline for discussion. Additional venues were added to the list and the list was broken out into the following categories: (1)Engines (a) Sea Level Test Stands (b) Altitude Chambers; (2) Annular Combustor Test Stands, (3) Sector Flametube Test Stands, (4) Fundamentals Rigs/Experiments.

Pachlhofer, Peter↗

DOE OSTI2024

Development and Application of In Situ Nanocharacterization to Photocatalytic Materials for Solar Fuel Generation

Photocatalytic materials offer an attractive approach for converting solar energy into chemical energy but the performance of the current generation of materials is insufficient to make a technology viable. To address this deficiency, it is necessary to develop a fundamental atomic level understanding of the functioning of such materials so that strategies can be developed to improve performance. This project was undertaken to explore the fundamental structure and properties of photocatalytic materials using atomic resolution imaging and spectroscopy techniques available on advanced transmission electron microscopy. Specifically, there is a need to develop an understanding of how atomic structures/defects and nanoparticle configurations regulate electronic, optical, and catalytic properties to facilitate the design of next generation photocatalysts for solar fuel production. The work focused on fundamental materials information that can be gained from advanced transmission electron microscopy study on novel and existing photocatalytic systems with an emphasis on the hydrogen evolution reaction (HER). Throughout the project, new instrumentation and microscopy characterization tools were developed. Two focus areas were: developing in situ TEM methods and advanced electron energy-loss spectroscopic for nanoscale analysis of catalysts. The work spanned a period of 12 years and for convenience, the report is divided into four phases, approximately corresponding to the four funding periods of the program. Most of the significant results are reported in archival journal publications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗