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NASA NTRSDate not supplied

Functional Task Tests in Partial Gravity During Parabolic Flight

BACKGROUND Critical mission tasks that are required by crews immediately after landing on a planetary surface are seat egress, jump, and walk. To be able to define an effective and comprehensive countermeasure strategy for preserving crew performance during exploration-class missions, there is a need to understand how these functional tasks are actually performed in partial gravity such as on the Moon or Mars. We propose to study the performance in the execution of these tasks during the partial gravity and hypergravity phases of parabolic flight. These tasks will be completed using the same equipment and procedures as the Standard Measures Sensorimotor protocol, which is performed by astronauts returning from spaceflight and by ground-based subjects after prolonged axial body unloading during bed rest. HYPOTHESIS We hypothesize that partial gravity during parabolic flight will cause acute changes in vestibular, proprioceptive, and sensorimotor functions, and these changes will impact the performance of mission critical tasks such as standing, walking, and jumping. The largest changes in performance are expected at the lowest gravity level (0.25g) because subjects will no longer be able to use the gravitational reference for the perception of vertical. Ultimately, this information could be used to assess performance risks and inform the design of countermeasures for NASA exploration-class human missions. METHODS Twelve subjects will be tested during three flights of 30 parabolas, including 10 parabolas at 0.25g, 10 parabolas at 0.5g and 10 parabolas at 0.75g. Subject also will perform tests in 1g between parabolas and in hypergravity (1.8g) during the pull-out phases. Subjects will perform the same tasks as those tested on astronauts returning from spaceflight: sit-to-stand and obstacle walk, tandem walk, jump down, and recovery from fall. Measurements will include: (a) the time for the subject to complete the test (sit-to-stand and obstacle walk, recovery from fall); (b) the time elapsed between the start of motion and the stabilization of upright posture (recovery from fall, jump down); (c) the mean sway speed during quiet standing (recovery from fall, jump down); (d) changes in heart rate and blood pressure (recovery from fall); (e) the percentage of correct steps and torso acceleration (tandem walk); and (f) the severity of motion sickness symptoms. RELEVANCE Although gravitational dose-response curves have been obtained for some biochemical systems in animals, these dose-responses are unknown for most human physiologic systems. Our study will compare the outcomes of 5 functional task tests in 0.25g, 0.5g, 0.75g, 1g, and 1.8g with those previously obtained in ground-based subjects after prolonged axial body unloading and in astronauts immediately after spaceflight. This comparison will help understanding the true extent of functional task performance deficits in partial gravity. The dose-response relationship between gravity level and task performance decrement also will help determining the gravity threshold for these functional tasks. ACKNOWLEDGEMENT This work is supported by the NASA’s Human Research Program Human Health Countermeasures Element

Gilles Clement↗
NASA NTRSDate not supplied

Validation of Fitness for Duty Standards Using Pre- and Post-Flight Capsule Egress and Suited Functional Performance Tasks in Simulated Reduced Gravity (Pilot Egress Fitness)

As NASA prepares for exploration missions, it will be critical to understand and build upon known crew capabilities. Specifically, we need to know the functional capacities of crew at different stages of a mission and characterize these profiles so that the appropriate vehicle requirements and mission concepts of operations (ConOps) can be developed. One of the most complex phases of any missions is when there is a transition between gravity environments. For instance, both physiological adaptation to microgravity and subsequent re-entry into a gravity environment result in reduced functional capacity, even with rigorous adherence to inflight countermeasures. Quantification of the astronauts’ post-landing functional performance is necessary to design ConOps for exploration missions. Specifically, these two high-risk tasks may have to be performed soon after gravity transitions: •Unassisted capsule egress task after return to Earth •Planetary extravehicular activity (EVA) soon after landing on Mars or the Moon This study has been broken down into two phases. A pilot phase to assess the overall feasibility and demonstrate the capability to do these tasks shortly after landing and the full Egress Fitness study, which will be part of the CIPHER complement. This study uses a functional task approach to characterize performance of these high-risk tasks in long-duration ISS crewmembers before flight and shortly after return to Earth. Prior to any testing, each astronaut subject completes a suit fit check to ensure adequate sizing and mobility to be able to complete the EVA tasks. Pilot Egress Fitness pre-flight and post-flight testing includes an Earth based emergency egress out of a functional capsule mockup, and a short Mars gravity EVA simulation including suit donning, hatch egress, ladder descent, task board cable operations, baggage transfer over sand/rocky regolith, alignment with a rear entry port, and suit egress. Pre-flight testing can occur almost anytime pre-flight, but post-flight scheduling is much more critical with the capsule egress test occurring 1-4 hours after landing and the planetary EVA approximately 18-36 hours after landing. Data collected for both tasks includes task completion time, photo, and video. The EVA portion also includes collection of metabolic and heart rate. Pilot Egress Fitness study has completed baseline pre-flight testing on 3 astronaut subjects. Post-flight testing of the first two subjects will be completed in November 2021 and the final subject around March 2022. Results and lessons learned from this pilot study will inform the full Egress Fitness study, which will incorporate additional pre-flight sessions, longer EVA tasks, and post-flight testing on R+1, 4, and 7 to characterize the timeframe of recovery

J R Norcross↗
NASA NTRS2021

Verifying Mars 2020 Sampling and Caching Robotic Functions with Position Budgeting Process and Tool

The Mars 2020 Perseverance Rover was launched on July 30th, 2020 with one of the most complex robotic systems ever implemented on an interplanetary mission. Much of this robotic complexity resides in the Rover Sampling and Caching Subsystem (SCS) to enable collection of Martian samples for eventual return to earth and preparation of surfaces for close-up surface science observations. Two robotic arms are used by SCS: the large Robotic Arm (RA) positions the coring drill and science instruments mounted to the Turret for surface interactions, and the smaller Sample Handling Assembly (SHA) manipulates Sample Tube Assemblies (STA) within the Adaptive Caching Assembly (ACA) to prepare them for sample collection, processing, and hermetic sealing. The robotic arms interact with the Martian surface and other SCS components in many ways and in a variety of configurations, with positioning accuracy requirements ranging from tens of millimeters for some surface interactions down to sub-millimeter accuracy for some ACA interactions.This paper describes the process and tool used to calculate the SCS robotic interaction positioning budgets and verify the as-built hardware when delivered. To ensure that these robotic systems are able to perform their tasks, each robotic interaction with another element was broken down into its composite functions. To calculate a positioning budget margin for each function, an allowable was defined and then compared to the list of error sources that contribute to misalignment. Across the subsystem, over 250 functions were identified to be assessed, with almost 500 error sources feeding into their budget calculations. In addition to using as-built values in the budgets for SCS Verification and Validation (V&V) after the hardware was complete, these budgets were populated with design data during the design phase to identify areas of concern and guide hardware design to ensure positive position budget margins.Because of the size of the SCS team that had inputs to the positioning budgets and the sheer number of items in the budgets that needed to be created, updated, and verified, having a tool that would allow for simultaneous access and robust data integrity and processing was imperative. To accomplish this, a web-based MySQL database was created that allowed users to create function position budgets, link individual errors and allowables to them, and view function position budget margin reports. Each error and allowable records data for lateral, normal, angular, and clocking errors, with the ability to add as-built data for up to four different hardware builds. Margin reports can be generated for either design values alone or replacing design data with as-built data when available. These as-built reports are used for final verification of the SCS positioning requirements. Ultimately, the SCS positioning budget process and database tool led to successful interactions during test and an SCS robotic system that is ready to perform sample acquisition and caching on the surface of Mars.

Williams, Jeffrey↗
NASA NTRSDate not supplied

Functional Task Tests in Partial Gravity During Parabolic Flight

BACKGROUND Critical mission tasks required by crews immediately after landing on a planetary surface include walking, jumping, and egressing from a seat. Understanding how these functional tasks are performed in partial gravity such as on the moon or Mars is necessary to define effective and comprehensive countermeasure strategies for preserving crew performance during exploration-class missions. We propose to study the performance of these tasks during the partial gravity phases of parabolic flight. These tasks will be performed using the same equipment and procedures as those used with astronauts returning from spaceflight and with ground-based subjects after prolonged axial body unloading during bed rest (sensorimotor standard measures). HYPOTHESIS We hypothesize that partial gravity during parabolic flight will cause acute changes in vestibular, proprioceptive, and sensorimotor functions, and these changes will impact the performance of mission critical tasks such as standing, walking, and jumping. The largest changes in performance are expected at the lowest gravity level (0.25g) because subjects will no longer be able to use the gravitational reference for the perception of upright. Ultimately, this information could be used to assess performance risks and inform the design of countermeasures for NASA exploration-class human missions. METHODS Twelve subjects will be tested during three flights of 30 parabolas, including 10 parabolas at 0.25g, 10 parabolas at 0.5g, and 10 parabolas at 0.75g. Subjects also will perform tests in 1g between parabolas. The tasks will be the same as those tested on astronauts returning from spaceflight: sit-to-stand with obstacle walk, tandem rail balance, jump down, and recovery from fall. Measurements will include: (a) time to test completion (sit-to-stand with obstacle walk, recovery from fall); (b) time elapsed between the start of motion and the stabilization of upright posture (recovery from fall, jump down); (c) mean sway speed during quiet standing (recovery from fall, jump down); (d) changes in heart rate and blood pressure (recovery from fall); (e) balance time and torso accelerations (tandem rail balance); (f) cone of stability (jump down); and (g) severity of motion sickness symptoms. RELEVANCE Although gravitational dose-response curves have been obtained for some biochemical systems in animals, these dose-responses are unknown for most human physiologic systems. Our study will compare the outcomes of four functional task tests in 0.25g, 0.5g, 0.75g, and 1g with those previously obtained in ground-based subjects after prolonged axial body unloading and in astronauts immediately after spaceflight. These comparisons will help us understand the true extent of functional task performance deficits in partial gravity. The dose-response relationship between gravity level and task performance decrement also will help determining the gravity threshold for these functional tasks. ACKNOWLEDGEMENT This work is supported by the NASA’s Human Research Program Human Health Countermeasures Element.

T. R. Macaulay↗
NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗
NASA NTRS2024

Assessing the Relationships Between Sensorimotor Biomarkers and Post-Landing Functional Task Performance

Spaceflight drives adaptive changes in healthy individuals appropriate for sensorimotor function in a microgravity environment. These changes are maladaptive for return to earth's gravity. The inter-individual variability of sensorimotor decrements is striking, although poorly understood. The goal of this study is to identify a set of behavioral, neuroimaging and genetic measures that can be used to predict early post-flight performance on a set of sensorimotor tasks. Astronauts are recruited who previously participated in sensorimotor field tests and/or posturography soon after long-duration spaceflight. Behavioral tests include assessments of sensory dependency and adaptability. Visual dependency involves treadmill walking while viewing a moving virtual visual scene. Vestibular perceptual thresholds are measured while seated during lateral translations. Proprioception dependency is measured during one-legged stance on a horizontal air-bearing surface. Ground assessment of adaptability is performed(1) during treadmill walking with a virtual linear hallway and a moving walking surface, and (2) during multiple trials of navigating an obstacle course while wearing reversing prisms(adaptive Functional Mobility Test, aFMT). The neuroimaging tests will characterize individual differences in regional brain volumes (using Structural MRI) and white matter microstructure(using Diffusion Tensor Imaging) to serve as potential predictors of adaptive capacity. The genetic tests will utilize saliva samples to examine variations in four genes chosen because of their ability to differentiate sensorimotor adaptation ability in a normative population, including Catechol-O-methyltransferase (COMT), Dopamine Receptor D2 (DRD2), Brain-derived neurotrophic factor (BDNF) and the α2-adrenergic receptor. Twenty-seven ISS crewmembers have been tested to date, including 6 from this past year. This cohort includes 10first-time fliers, 6F, and mission durations lasting 178.6 ± 30.5 days, mean ± std. We are utilizing a combination of three post-flight functional task outcomes: tandem walk, recovery from fall and dynamic posturography. There is considerable variability among the post-flight performance outcomes for the 27participants to date. Based on a partial sample using an ordinal scale survey, 70% indicated their ability to perform functional tasks were more impacted postflight relative to inflight with 50% indicating they needed to restrict movements for a longer period postflight relative to inflight. While there is a strong association within tests obtained at different R+0 timepoints, by R+24 hr performance on one post-flight test does not necessarily correlate with performance on other post-flight tests. There are apparent relationships between individual measures and specific post-flight outcome measures, e.g., the cumulative time to complete the aFMT is significantly correlated to pre-to-post-flight changes in tandem walk (rho= 0.64, p = 0.001). Preliminary statistical analysis indicates combining biomarkers will increase predictive power and this will be explored with future analyses. Our preliminary findings underscore the importance of a comprehensive post-flight test battery including different types of tasks with varying sensory feedback. We expect that understanding the relationships between these sensorimotor biomarkers and post-flight functional task performance will improve both our understanding of the individual variability and our strategy to optimize sensorimotor countermeasures

S J Wood↗
NASA NTRSDate not supplied

Defining A Modelling Language to Support Functional Hazard Assessment

Functional Hazard Assessment (FHA) is a key early-stage engineering process that supports the incorporation of safety in design by identifying the high-level functional hazards the system may encounter. While many FHA-like methodologies have been proposed in the design engineering literature, many of these methodologies have had difficulty becoming accepted industry practice. Industry standards, on the other hand, either provide little recommendation on how to represent the function of the system to perform FHA, or rely on readily-available models with little justification in design theory. This paper presents some of the problems with current modelling languages used for FHA which limit the scope, expressiveness, flexibility, and precision of the analysis, as well as desirable principles an FHA-supporting analysis language should embody. It further introduces the Functional Reasoning Design Language (FRDL), a formal modelling language for describing the functional behaviors of a system and their interactions which satisfies these principles. To demonstrate the use of this language, the modelling and hazard analysis of a disaster response drone is presented.

safety analysis↗
NASA NTRSDate not supplied

Reconstruction of Thermal Protection System Aeroheating using a Green’s Function Approach

Inverse heat transfer (IHT) techniques are often used to reconstruct the surface heating conditions on spacecraft thermal protection systems (TPS) during atmospheric entry. Current IHT techniques for entry spacecraft applications, however, demand substantial computational resources, and are impractical for analyses such as uncertainty quantification and real-time health monitoring. In this paper, a Green’s function sensor fusion approach is used to reconstruct the TPS surface aeroheating conditions on experimental spaceflight and ground test systems from collocated temperature and heat flux sensors embedded in the TPS. The algorithm leverages Green’s functions to model the heat conduction within the spacecraft TPS and stabilizes the recovery of the surface heating condition using the direct heat flux sensor measurement. The algorithm is validated using arc-jet ground test data and applied to the reconstruction of the Mars 2020 backshell heating during Martian atmospheric entry. The performance of the algorithm is benchmarked against a current state-of-the-art IHT framework, FIAT_Opt. The Green’s function-based reconstruction algorithm recovers the net hot-wall heat flux absorbed by the TPS and the incident heat flux from the atmospheric entry environment in close agreement with FIAT_Opt. Notably, computation of the surface heating condition is completed in three orders of magnitude less time with the Green’s function sensor fusion approach using a consumer-grade PC, versus with FIAT_Opt running on a high performance computer cluster. The efficiency of the algorithm is leveraged to compute the uncertainty contributions of input parameters to the total uncertainty in reconstructed Mars 2020 backshell heating for the full atmospheric entry heat pulse. The sensitivity analysis uncovers that, at different times throughout the entry heat pulse, uncertainties in the TPS specific heat, thermal conductivity, and emissivity are all dominant drivers of the reconstruction uncertainty. These results demonstrate Green’s functions and sensor-fusion techniques as promising IHT approaches to reconstruct atmospheric entry environments from TPS-embedded measurements, and highlight how these techniques may give access to post-flight analyses previously hindered by the prohibitive cost of current methods.

Kenneth McAfee↗
NASA NTRSDate not supplied

Reconstruction of Thermal Protection System Aeroheating using a Green’s Function Approach

Inverse heat transfer (IHT) techniques are often used to reconstruct the surface heating conditions on spacecraft thermal protection systems (TPS) during atmospheric entry. Current IHT techniques for entry spacecraft applications, however, demand substantial computational resources, and are impractical for analyses such as uncertainty quantification and real-time health monitoring. In this paper, a Green’s function sensor fusion approach is used to reconstruct the TPS surface aeroheating conditions on experimental spaceflight and ground test systems from collocated temperature and heat flux sensors embedded in the TPS. The algorithm leverages Green’s functions to model the heat conduction within the spacecraft TPS and stabilizes the recovery of the surface heating condition using the direct heat flux sensor measurement. The algorithm is validated using arc-jet ground test data and applied to the reconstruction of the Mars 2020 backshell heating during Martian atmospheric entry. The performance of the algorithm is benchmarked against a current state-of-the-art IHT framework, FIAT_Opt. The Green’s function-based reconstruction algorithm recovers the net hot-wall heat flux absorbed by the TPS and the incident heat flux from the atmospheric entry environment in close agreement with FIAT_Opt. Notably, computation of the surface heating condition is completed in three orders of magnitude less time with the Green’s function sensor fusion approach using a consumer-grade PC, versus with FIAT_Opt running on a high performance computer cluster. The efficiency of the algorithm is leveraged to compute the uncertainty contributions of input parameters to the total uncertainty in reconstructed Mars 2020 backshell heating for the full atmospheric entry heat pulse. The sensitivity analysis uncovers that, at different times throughout the entry heat pulse, uncertainties in the TPS specific heat, thermal conductivity, and emissivity are all dominant drivers of the reconstruction uncertainty. These results demonstrate Green’s functions and sensor-fusion techniques as promising IHT approaches to reconstruct atmospheric entry environments from TPS-embedded measurements, and highlight how these techniques may give access to post-flight analyses previously hindered by the prohibitive cost of current methods.

Kenneth McAfee↗
NASA NTRSDate not supplied

Assessing the Relationships Between Sensorimotor Biomarkers and Post-Landing Functional Task Performance

Spaceflight drives adaptive changes in healthy individuals appropriate for sensorimotor function in a microgravity environment. These changes are maladaptive for return to earth's gravity. The inter-individual variability of sensorimotor decrements is striking, although poorly understood. The goal of this study was to identify a set of behavioral, neuroimaging and genetic measures that can be used to predict early post-flight performance on a set of sensorimotor tasks. Astronauts were recruited who previously participated in sensorimotor field tests and/or posturography soon after long-duration spaceflight. Behavioral tests included assessments of sensory dependency and adaptability. Visual dependency involved treadmill walking while viewing a moving virtual visual scene. Vestibular perceptual thresholds were measured while seated during lateral translations. Proprioception dependency was measured during one-legged stance on a horizontal air-bearing surface. Ground assessment of adaptability was performed (1) during treadmill walking with a virtual linear hallway and a moving walking surface, and (2) during multiple trials of navigating an obstacle course while wearing reversing prisms (adaptive Functional Mobility Test, aFMT). The neuroimaging tests characterized individual differences in regional brain volumes (using Structural MRI) and white matter microstructure (using Diffusion Tensor Imaging) to serve as potential predictors of adaptive capacity. The genetic tests utilized saliva samples to examine variations in four genes chosen because of their ability to differentiate sensorimotor adaptation ability in a normative population, including Catechol-O-methyltransferase (COMT), Dopamine Receptor D2 (DRD2), Brain-derived neurotrophic factor (BDNF) and the α2-adrenergic receptor. Thirty ISS crewmembers were recruited, including 12 first-time fliers, 6F, and mission durations lasting 185.5 ± 45.5 days, mean ± std. We utilized a combination of three post-flight functional task outcomes: tandem walk, recovery from fall and dynamic posturography. There was considerable variability among all post-flight performance outcomes. Based on an ordinal scale survey, 72% indicated their ability to perform functional tasks were more impacted postflight relative to inflight with 50% indicating they needed to restrict movements for a longer period postflight relative to inflight. While there is a strong association within tests obtained at different R+0 timepoints, by R+24 hr performance on one post-flight test does not necessarily correlate with performance on other post-flight tests. Preliminary statistical analysis indicates combining biomarkers will increase predictive power and this will be explored with future analyses. Our preliminary findings underscore the importance of a comprehensive post-flight test battery including different types of tasks with varying sensory feedback. Understanding the relationships between these sensorimotor biomarkers and post-flight functional task performance improve both our understanding of the individual variability and our strategy to optimize sensorimotor countermeasures.

biomarkers↗
NASA NTRS2025

On the Stability Analysis of Astrophysical Cooling Functions

To model the temperature evolution of optically thin astrophysical environments at MHD scales, radiative and collisional cooling rates are typically either pretabulated or fit into a functional form and then input into MHD codes as a radiative loss function. Thermal balance requires estimates of the analogous heating rates, which are harder to calculate, and due to uncertainties in the underlying dissipative heating processes these rates are often simply parameterized. The resulting net cooling function defines an equilibrium curve that varies with density and temperature. Such cooling functions can make the gas prone to thermal instability (TI), which will cause departures from equilibrium. There has been no systematic study of thermally unstable parameter space for nonequilibrium states. Motivated by our recent finding that there is a related linear instability, catastrophic cooling instability, that can dominate over TI, here we carry out such a study. We show that Balbus instability criteria for TI can be used to define a critical cooling rate, Λc, that permits a nonequilibrium analysis of cooling functions through the mapping of TI zones. We furthermore illustrate how thermal conduction modifies the shape of TI zones. Upon applying a Λc-based stability analysis to coronal loop simulations, we find that loops undergoing periodic episodes of coronal rain formation are linearly unstable to catastrophic cooling instability, while TI is stabilized by thermal conduction.

Amanda Stricklan↗
DOE OSTI2024

Power Analysis of an ePump Applied to the Linear Functions of an Agricultural Planter

Like many other industries, the agricultural industry has recently ex-perienced pressure to reduce vehicle emissions while improving productivity. Electric actuation is perceived as a viable solution to replace or augment hydrau-lic and mechanical actuation. However, electrification presents challenges with regards to linear functions, where hydraulic actuators have advantages in terms of compactness, tolerance to contamination and resistance to shocks. A combined electro-hydraulic actuation architecture can leverage the benefits of both electric and hydraulic actuation, while reducing the drawbacks of both approaches. This work investigates the potential of a centralized electric driven pump (ePump) system powering the pressure-controlled linear functions of an agricul-tural planter, with the goal of improving the operating point of the main supply pump. In this application, the rotary functions are hydraulically actuated, alt-hough such a solution could be applied also to electric rotary actuation. This is accomplished by setting the ePump to boost the pressure supplied by the tractor to the level required by the linear functions. An accumulator is used to stabilize the flow requirements of the linear functions, and control the pressure supplied to the actuators. Two control schemes are proposed for the regulation of the ac-cumulator pressure, one favoring an efficient operating point for the ePump, the other favoring stable steady state operation. A simulation model of the baseline system and proposed system is developed and validated using experimental data from a full-scale machine. Using the vali-dated simulation, both control architectures are then evaluated for improvement in system power consumption and dynamic requirements on the ePump to assess their effectiveness. Both systems demonstrate significant improvement in power consumption over the baseline system, with the best solution improving effi-ciency by 64%.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Reversible Modification of Rashba States in Topological Insulators at Room Temperature by Edge Functionalization

Quantum materials with novel spin textures from strong spin-orbit coupling (SOC) are essential components for a wide array of proposed spintronic devices. Topological insulators have a necessary strong SOC that imposes a unique spin texture on topological states and Rashba states that arise on the boundary, but there is no established methodology to control the spin texture reversibly. Here, it is demonstrated that functionalizing Bi 2 Se 3 films by altering the step-edge termination directly changes the strength of SOC and thereby modifies the Rashba strength of 1D edge states. Scanning tunneling microscopy/spectroscopy shows that these Rashba edge states arise and subsequently vanish through the Se functionalization and reduction process of the step edges. The observations are corroborated by density functional theory calculations, which show that a subtle chemical change of edge termination fundamentally alters the underlying electronic structure. Importantly, fully reversible and repeatable switching of Rashba edge states across multiple cycles at room temperature is experimentally demonstrated. The results imply Se functionalization as a practical method to control SOC and spin texture of quantum states in topological insulators.

Rashba edge states↗
DOE OSTI2024

The 1 → 3 massive splitting functions from QCD factorization and SCET

Splitting functions are universal functions describing the collinear dynamics of gauge theories, and as such are crucial ingredients for a wide variety of calculations in perturbative QCD. We present analytic results for the triple collinear splitting functions in QCD with a single massive parton. We derive the splitting functions using two distinct methods; first by expanding the squared matrix elements in the collinear limit, and secondly by using soft-collinear effective theory with massive quarks. We find agreement between these two approaches, providing a strong check of our results. Additionally, we also check all iterated and soft limits of our results, finding agreement with predictions from factorization. Our results provide an important ingredient for higher order perturbative calculations involving massive partons, and for the description of the collinear dynamics of heavy flavor jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Point defect energetics in gallium arsenide, a comprehensive density functional theory study

In materials, point defects often control or modify functional properties. To predict the performance of materials intended for application in optoelectronic devices, it is imperative to understand the properties of those point defects. For the first time, all six intrinsic defects of GaAs, a key optoelectronics material, and their charge transition levels are calculated using density functional theory with the HSE06 functional. For comparison, both PBE and r 2 SCAN calculations are also carried out. The HSE06 results are found to be in better agreement with experimental data than previous calculations. In conclusion, the importance of using the exact electron exchange present in hybrid functionals and larger supercells to accurately determine defect levels and ground state defect configurations is demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2025

On-Surface Reactions of Electronically Active Self-Assembled Monolayers for Electrode Work Function Tuning

Self-assembled monolayers (SAMs) help improve the performance of organic electronic devices through interface passivation and enhanced carrier transport. Yet, there is limited information regarding the chemical structure of the SAMs upon functionalization and subsequent thermal treatment. Here, we studied the on-surface reaction of carbazole-derived SAMs on model gold electrodes, focusing on the chemical structure changes induced by thermal treatments. Furthermore, we correlate the microscopic changes with their impact on the electrode’s work function. The carbazole-based SAMs first transform into organometallic complexes. At higher annealing temperatures, SAMs convert to oligomeric complexes. The observed chemical reactions significantly reduce the electrode work function and facilitate electron injection in n-type organic thin-film transistors. Our results highlight the on-surface synthesis of electronically active SAMs as an alternative approach for modifying the work function of electrodes for organic electronics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Self-consistent quasiparticle G W and hybrid functional calculations for Al/InAs/Al heterojunctions: Band offset and spin-orbit coupling effects

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle G W (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Green's Function Wind Turbine Induction Model That Incorporates Complex Inflow Conditions

ABSTRACT In this work, we develop a new analytical turbine induction model that can incorporate complex inflow conditions including cases where the wind velocity and temperature profiles can vary as functions of height. This induction model is derived from the linearized Navier–Stokes and leads to a second‐order ODE that can be solved using a Green's function formulation. The corresponding Green's function for several configurations are found including the infinite domain, semi‐infinite domain with ground plane, and a power law velocity inflow profile. The results of this approach are then compared with simulations of the turbine induction field using the AMR‐Wind CFD solver with a uniformly loaded actuator disk model. These comparisons show that the Green's function approach captures the centerline blockage, three‐dimensional blockage flow field, and streamwise velocity slow down, with very good agreement for lower thrust conditions and at larger distances away from rotor disk. The effects of shear on the turbine blockage were also compared using a power law inflow profile, and we show that this approach matches the CFD predictions for the cases considered.

17 WIND ENERGY↗