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All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Application-Controlled Demand Paging for Out-of-Core Visualization

In the area of scientific visualization, input data sets are often very large. In visualization of Computational Fluid Dynamics (CFD) in particular, input data sets today can surpass 100 Gbytes, and are expected to scale with the ability of supercomputers to generate them. Some visualization tools already partition large data sets into segments, and load appropriate segments as they are needed. However, this does not remove the problem for two reasons: 1) there are data sets for which even the individual segments are too large for the largest graphics workstations, 2) many practitioners do not have access to workstations with the memory capacity required to load even a segment, especially since the state-of-the-art visualization tools tend to be developed by researchers with much more powerful machines. When the size of the data that must be accessed is larger than the size of memory, some form of virtual memory is simply required. This may be by segmentation, paging, or by paged segments. In this paper we demonstrate that complete reliance on operating system virtual memory for out-of-core visualization leads to poor performance. We then describe a paged segment system that we have implemented, and explore the principles of memory management that can be employed by the application for out-of-core visualization. We show that application control over some of these can significantly improve performance. We show that sparse traversal can be exploited by loading only those data actually required. We show also that application control over data loading can be exploited by 1) loading data from alternative storage format (in particular 3-dimensional data stored in sub-cubes), 2) controlling the page size. Both of these techniques effectively reduce the total memory required by visualization at run-time. We also describe experiments we have done on remote out-of-core visualization (when pages are read by demand from remote disk) whose results are promising.

Cox, Michael↗
NASA NTRS2013

Human Factors Evaluation of Conflict Detection Tool for Terminal Area

A conflict detection and resolution tool, Terminal-area Tactical Separation-Assured Flight Environment (T-TSAFE), is being developed to improve the timeliness and accuracy of alerts and reduce the false alert rate observed with the currently deployed technology. The legacy system in use today, Conflict Alert, relies primarily on a dead reckoning algorithm, whereas T-TSAFE uses intent information to augment dead reckoning. In previous experiments, T-TSAFE was found to reduce the rate of false alerts and increase time between the alert to the controller and a loss of separation over the legacy system. In the present study, T-TSAFE was tested under two meteorological conditions, 1) all aircraft operated under instrument flight regimen, and 2) some aircraft operated under mixed operating conditions. The tool was used to visually alert controllers to predicted Losses of separation throughout the terminal airspace, and show compression errors, on final approach. The performance of T-TSAFE on final approach was compared with Automated Terminal Proximity Alert (ATPA), a tool recently deployed by the FAA. Results show that controllers did not report differences in workload or situational awareness between the T-TSAFE and ATPA cones but did prefer T-TSAFE features over ATPA functionality. T-TSAFE will provide one tool that shows alerts in the data blocks and compression errors via cones on the final approach, implementing all tactical conflict detection and alerting via one tool in TRACON airspace.

Verma, Savita Arora↗
NASA NTRSDate not supplied

Implementation of Field-Oriented Control in Joint Actuator Electronics for Satellite-Servicing Robotics

NASA’s OSAM-1 (On-orbit Servicing, Assembly, and Manufacturing 1) is a robotic spacecraft designed to extend the life of a satellite. Launching in 2026, the OSAM-1 servicer will use a robotic arm to grasp, refuel, and relocate Landsat 7. In order to accomplish the various servicing operations, including the critical auto-grapple capturing operation, the robot arm uses active compliance and visual servo control loops. These sophisticated control algorithms are enabled by the high performance Joint Control Boards (JCBs). At the core of the robot arm control architecture, the JCBs employ field-oriented control (FOC) to accurately commutate and efficiently control joint actuator torque. FOC offers numerous benefits over other current control methods, allowing the JCBs to achieve the high bandwidth and performance required by the outer control loops. As an added benefit, a torque feed-forward term allows the FOC loop to simulate microgravity actuator performance during ground testing. In this paper, a FOC implementation for space robotics applications and an end-to-end actuator calibration process are discussed.

Sam Zhao↗
NASA NTRS2015

Software Development: 3D Animations and Creating User Interfaces for Realistic Simulations

My fall 2015 semester was spent at the Lyndon B. Johnson Space Center working in the Integrated Graphics, Operations, and Analysis Laboratory (IGOAL). My first project was to create a video animation that could tell the story of OMICS. OMICS is a term being used in the field of biomedical science to describe the collective technologies that study biological systems, such as what makes up a cell and how it functions with other systems. In the IGOAL I used a large 23 inch Wacom monitor to draw storyboards, graphics, and line art animations. I used Blender as the 3D environment to sculpt, shape, cut or modify the several scenes and models for the video. A challenge creating this video was to take a term used in biomedical science and describe it in such a way that an 8th grade student can understand. I used a line art style because it would visually set the tone for what we thought was an educational style. In order to get a handle on the perspective and overall feel for the animation without overloading my workspace, I split up the 2 minute animation into several scenes. I used Blender's python scripting capabilities which allowed for the addition of plugins to add or modify tools. The scripts can also directly interact with the objects to create naturalistic patterns or movements. After collecting the rendered scenes, I used Blender's built-in video editing workspace to output the animation. My second project was to write software that emulates a physical system's interface. The interface was to simulate a boat, ROV, and winch system. Simulations are a time and cost effective way to test complicated data and provide training for operators without having to use expensive hardware. We created the virtual controls with 3-D Blender models and 2-D graphics, and then add functionality in C# using the Unity game engine. The Unity engine provides several essential behaviors of a simulator, such as the start and update functions. A framework for Unity, which was developed in the lab, provided a way to place the different widgets on the virtual console dock and have them resize correctly based on the window dimensions.. My task in this project was to create the controls and visualizations for the data coming in from the simulator for the boat portion of the project. I wrote a class for each control window to handle the functionality of that widget. I implemented 11 widgets that make up the ship portion of the simulator. The members of the lab were each masters of their craft and I'm glad I had the opportunity to learn from them. I learned to plan strategically so I could finish this project on time. I allotted time for storyboarding, development, and refinement. In regards to animating I learned to use modifiers like lattice, boolean and build deformers. I also learned how to animate with drivers, how to use the dope sheet, and how to use the graph editor. In coding I learned to limit the chances for bugs by privatizing functions that should be exclusive to their class. I learned how to use the GIT repository to commit, stash and pull the latest build. I learned a bit of everything because I had the chance to see the entire application development process from the artwork, to the implementation.

Gordillo, Orlando Enrique↗
NASA NTRS1999

Visual-motor recalibration in geographical slant perception

In 4 experiments, it was shown that hills appear steeper to people who are encumbered by wearing a heavy backpack (Experiment 1), are fatigued (Experiment 2), are of low physical fitness (Experiment 3), or are elderly and/or in declining health (Experiment 4). Visually guided actions are unaffected by these manipulations of physiological potential. Although dissociable, the awareness and action systems were also shown to be interconnected. Recalibration of the transformation relating awareness and actions was found to occur over long-term changes in physiological potential (fitness level, age, and health) but not with transitory changes (fatigue and load). Findings are discussed in terms of a time-dependent coordination between the separate systems that control explicit visual awareness and visually guided action.

NASA Center ARC↗
NASA NTRS2005

Observation of an Aligned Gas - Solid "Eutectic" during Controlled Directional Solidification Aboard the International Space Station - Comparison with Ground-based Studies

Direct observation of the controlled melting and solidification of succinonitrile was conducted in the glovebox facility of the International Space Station (ISS). The experimental samples were prepared on ground by filling glass tubes, 1 cm ID and approximately 30 cm in length, with pure succinonitrile (SCN) in an atmosphere of nitrogen at 450 millibar pressure for eventual processing in the Pore Formation and Mobility Investigation (PFMI) apparatus in the glovebox facility (GBX) on board the ISS. Real time visualization during controlled directional melt back of the sample showed nitrogen bubbles emerging from the interface and moving through the liquid up the imposed temperature gradient. Over a period of time these bubbles disappear by dissolving into the melt. Translation is stopped after melting back of about 9 cm of the sample, with an equilibrium solid-liquid interface established. During controlled re-solidification, aligned tubes of gas were seen growing perpendicular to the planar solid/liquid interface, inferring that the nitrogen previously dissolved into the liquid SCN was now coming out at the solid/liquid interface and forming the little studied liquid = solid + gas eutectic-type reaction. The observed structure is evaluated in terms of spacing dimensions, interface undercooling, and mechanisms for spacing adjustments. Finally, the significance of processing in a microgravity environment is ascertained in view of ground-based results.

Grugel, R. N.↗
NASA NTRS2004

Icing Research Tunnel

The Icing Research Tunnel in Building 11 at the NASA Glenn Research Center is committed to researching the effects of in flight icing on aircraft and testing ways to stop the formation of hazardous icing conditions on planes. During this summer, I worked here with Richard DelRosa, the lead engineer for this area. address one of the major concerns of aviation: icing conditions. During the war, many planes crashed (especially supply planes going over the.Himalayas) because ice built up in their wings and clogged the engines. To this day, it remains the largest ice tunnel in the world, with a test section that measures 6 feet high, 9 feet long, and 20 feet wide. It can simulate airspeeds from 50 to 300 miles per hour at temperatures as low as -50 Fahrenheit. Using these capabilities, IRT can simulate actual conditions at high altitudes. The first thing I did was creating a cross reference in Microsoft Excel. It lists commands for the DPU units that control the pressure and temperature variations in the tunnel, as well as the type of command (keyboard, multiplier, divide, etc). The cross reference also contains the algorithm for every command, and which page it is listed in on the control sheet (visual Auto-CAD graphs, which I helped to make). I actually spent most of the time on the computer using Auto-CAD. I drew a diagram of the entire icing tunnel and then drew diagrams of its various parts. Between my mentor and me, we have drawings of every part of it, from the spray bars to the thermocouples, power cabinets, input-output connectors for power systems, and layouts of various other machines. I was also responsible for drawing schematics for the Escort system (which controls the spray bars), the power system, DPUs, and other electrical systems. In my spare time, I am attempting to build and program the "toddler". Toddler is a walking robot that I have to program in PBASIC language. When complete, it should be able to walk on level terrain while avoiding obstacles in real-time. It features an infrared detector that can keep it from falling over edges, as well as follow or avoid a light source. The toddler is giving me a much better understanding of the basics of electronic circuitry and computer programming.

Chennault, Jonathan↗
NASA NTRS1983

Flow visualization of the wake of a transport aircraft model with lateral-control oscillations

An exploratory flow visualization study conducted in the Langley Vortex Research Facility to investigate the effectiveness of lateral control surface oscillations as a potential method for wake vortex attenuation on a 0.03 scale model of a wide body jet transport aircraft is described. Effects of both asymmetric surface oscillation (control surfaces move as with normal lateral control inputs) and symmetric surface oscillation (control surfaces move in phase) are presented. The asymmetric case simulated a flight maneuver which was previously investigated on the transport aircraft during NASA/FAA flight tests and which resulted in substantial wake vortex attenuation. Effects on the model wake vortex systems were observed by propelling the model through a two dimensional smoke screen perpendicular to the model flight path. Results are presented as photographic time histories of the wake characteristics recorded with high speed still cameras. Effects of oscillation on the wake roll up are described in some detail, and the amount of vortex attenuation observed is discussed in comparative terms. Findings were consistent with flight test results in that only a small amount of rotation was observed in the wake for the asymmetric case. A possible aerodynamic mechanism contributing to this attenuation is suggested.

Jordan, F. L., Jr.↗
NASA NTRS1989

Synthetic perspective optical flow: Influence on pilot control tasks

One approach used to better understand the impact of visual flow on control tasks has been to use synthetic perspective flow patterns. Such patterns are the result of apparent motion across a grid or random dot display. Unfortunately, the optical flow so generated is based on a subset of the flow information that exists in the real world. The danger is that the resulting optical motions may not generate the visual flow patterns useful for actual flight control. Researchers conducted a series of studies directed at understanding the characteristics of synthetic perspective flow that support various pilot tasks. In the first of these, they examined the control of altitude over various perspective grid textures (Johnson et al., 1987). Another set of studies was directed at studying the head tracking of targets moving in a 3-D coordinate system. These studies, parametric in nature, utilized both impoverished and complex virtual worlds represented by simple perspective grids at one extreme, and computer-generated terrain at the other. These studies are part of an applied visual research program directed at understanding the design principles required for the development of instruments displaying spatial orientation information. The experiments also highlight the need for modeling the impact of spatial displays on pilot control tasks.

Bennett, C. Thomas↗
NASA NTRS2006

Visualization of a Capsule Entry Vehicle Reaction-Control System (RCS) Thruster

Planar laser-induced fluorescence (PLIF) was used to visualize the reaction control system (RCS) jet flow emanating from the aft-body of an Apollo-geometry capsule test article in the NASA Langley Research Center 31-Inch Mach 10 Air wind tunnel. The RCS jet was oriented normal to the aft surface of the model and had a nominal Mach number of 2.94. The composition of the jet gas by mass was 95% nitrogen (N2) and 5% nitric oxide (NO). The RCS jet flowrate varied between zero and 0.5 standard liters per minute and the angle of attack and tunnel stagnation pressure were also varied. PLIF was used to excite the NO molecules for flow visualization. These flow visualization images were processed to determine the trajectory and to quantify the flapping of the RCS jet. The spatial resolution of the jet trajectory measurement was about 1 mm and the single-shot precision of the measurement was estimated to be 0.02 mm in the far field of the jet plume. The jet flapping, measured by the standard deviation of the jet centerline position was as large as 0.9 mm, while the jet was 1.5-4 mm in diameter (full width at half maximum). Schlieren flow visualization images were obtained for comparison with the PLIF. Surface pressures were also measured and presented. Virtual Diagnostics Interface (VIDI) technology developed at NASA Langley was used to superimpose and visualize the data sets. The measurements demonstrate some of the capabilities of the PLIF method while providing a test case for computational fluid dynamics (CFD) validation.

Danehy, P. M.↗
NASA NTRS2011

General Tool for Evaluating High-Contrast Coronagraphic Telescope Performance Error Budgets

The Coronagraph Performance Error Budget (CPEB) tool automates many of the key steps required to evaluate the scattered starlight contrast in the dark hole of a space-based coronagraph. The tool uses a Code V prescription of the optical train, and uses MATLAB programs to call ray-trace code that generates linear beam-walk and aberration sensitivity matrices for motions of the optical elements and line-of-sight pointing, with and without controlled fine-steering mirrors (FSMs). The sensitivity matrices are imported by macros into Excel 2007, where the error budget is evaluated. The user specifies the particular optics of interest, and chooses the quality of each optic from a predefined set of PSDs. The spreadsheet creates a nominal set of thermal and jitter motions, and combines that with the sensitivity matrices to generate an error budget for the system. CPEB also contains a combination of form and ActiveX controls with Visual Basic for Applications code to allow for user interaction in which the user can perform trade studies such as changing engineering requirements, and identifying and isolating stringent requirements. It contains summary tables and graphics that can be instantly used for reporting results in view graphs. The entire process to obtain a coronagraphic telescope performance error budget has been automated into three stages: conversion of optical prescription from Zemax or Code V to MACOS (in-house optical modeling and analysis tool), a linear models process, and an error budget tool process. The first process was improved by developing a MATLAB package based on the Class Constructor Method with a number of user-defined functions that allow the user to modify the MACOS optical prescription. The second process was modified by creating a MATLAB package that contains user-defined functions that automate the process. The user interfaces with the process by utilizing an initialization file where the user defines the parameters of the linear model computations. Other than this, the process is fully automated. The third process was developed based on the Terrestrial Planet Finder coronagraph Error Budget Tool, but was fully automated by using VBA code, form, and ActiveX controls.

Marchen, Luis F.↗
NASA NTRS2006

Adaptive Changes In Postural Equilibrium And Motion Sickness Following Repeated Exposures To Virtual Environments

Virtual environments offer unique training opportunities, particularly for training astronauts and preadapting them to the novel sensory conditions of microgravity. Two unresolved human factors issues in virtual reality (VR) systems are: 1) potential "cybersickness", and 2) maladaptive sensorimotor performance following exposure to VR systems. Interestingly, these aftereffects are often quite similar to adaptive sensorimotor responses observed in astronauts during and/or following space flight. Changes in the environmental sensory stimulus conditions and the way we interact with the new stimuli may result in motion sickness, and perceptual, spatial orientation and sensorimotor disturbances. Initial interpretation of novel sensory information may be inappropriate and result in perceptual errors. Active exploratory behavior in a new environment, with resulting feedback and the formation of new associations between sensory inputs and response outputs, promotes appropriate perception and motor control in the new environment. Thus, people adapt to consistent, sustained alterations of sensory input such as those produced by microgravity, unilateral labyrinthectomy and experimentally produced stimulus rearrangements. Adaptation is revealed by aftereffects including perceptual disturbances and sensorimotor control disturbances. The purpose of the current study was to compare disturbances in postural control produced by dome and head-mounted virtual environment displays, and to examine the effects of exposure duration, and repeated exposures to VR systems. Forty-one subjects (21 men, 20 women) participated in the study with an age range of 21-49 years old. One training session was completed in order to achieve stable performance on the posture and VR tasks before participating in the experimental sessions. Three experimental sessions were performed each separated by one day. The subjects performed a navigation and pick and place task in either a dome or head-mounted display (HMD) VR system for either 30 or 60 min. The environment was a square room with 15 pedestals on two opposite walls. The objects appeared on one set of pedestals and the subject s objective was to move the objects to the other set of pedestals. After the subject picked up an object, a pathway appeared and they were required to follow the pathway to the other side of the room. The subject was instructed to perform the task as quickly and accurately as possible, avoiding hitting walls and other any obstacles and placing the object on the center of the pedestal. Postural equilibrium was measured (using the Equitest CDP balance system, Neurocom, International) before, immediately after, and at 1 hr, 2 hr, 4 hr and 6 hr following exposure to VR. Postural equilibrium was measured during quiet stance with eyes open, eyes closed and vision and/or ankle proprioceptive inputs selectively altered by servo-controlling the visual surround and/or support surface to the subject s center of mass sway. Posture data was normalized using a log transformation and motion sickness data were normalized using the square root. In general, we found that exposure to VR resulted in decrements in postural stability. The largest decrements were observed in the tests performed immediately following exposure to VR and showed a fairly rapid recovery across the remaining test sessions. In addition, subjects generally showed improvement across days. We found significant main effects for day and time for the composite equilibrium score and for sensory organization tests (SOT) 1, 2 and 6. Significant main effects were observed for day for SOT 3 and 5. Although we found no significant main effects for gender (when center of gravity was used as a covariate), we did observe significant gender X time interaction effects for composite equilibrium and for SOT 1, 3, 4 and 5. Women appeared to show larger decrements in postural stability immediately after exposure to VR than men, but recover more quickly than n. Finally, we found no significant main effects for type of VR device or for exposure duration, however, these factors did interact with other factors during some of the SOTs. Subjects exhibited rapid recovery of motion sickness symptoms across time following exposure to VR and significantly less severe symptoms across days. We did not observe main effects for gender, type of device or duration of exposure. Individuals recovered from the detrimental effects of exposure to virtual reality on postural control and motion sickness within one hour. Sickness severity and initial decrements in postural equilibrium decreases over days, which suggests that subjects become dual-adapted over time. These findings provide some direction for developing training schedules for VR users that facilitate adaptation, and support the idea that preflight training of astronauts may serve as useful countermeasure for the sensorimotor effects of space flight.

Harm, D. L.↗
NASA NTRS1996

Fast 3D Net Expeditions: Tools for Effective Scientific Collaboration on the World Wide Web

Two new technologies, the FASTexpedition and Remote FAST, have been developed that provide remote, 3D (three dimensional), high resolution, dynamic, interactive viewing of scientific data. The FASTexpedition permits one to access scientific data from the World Wide Web, take guided expeditions through the data, and continue with self controlled expeditions through the data. Remote FAST permits collaborators at remote sites to simultaneously view an analysis of scientific data being controlled by one of the collaborators. Control can be transferred between sites. These technologies are now being used for remote collaboration in joint university, industry, and NASA projects. Also, NASA Ames Research Center has initiated a project to make scientific data and guided expeditions through the data available as FASTexpeditions on the World Wide Web for educational purposes. Previously, remote visualization of dynamic data was done using video format (transmitting pixel information) such as video conferencing or MPEG (Motion Picture Expert Group) movies on the Internet. The concept for this new technology is to send the raw data (e.g., grids, vectors, and scalars) along with viewing scripts over the Internet and have the pixels generated by a visualization tool running on the viewers local workstation. The visualization tool that is currently used is FAST (Flow Analysis Software Toolkit). The advantages of this new technology over using video format are: (1) The visual is much higher in resolution (1280x1024 pixels with 24 bits of color) than typical video format transmitted over the network. (2) The form of the visualization can be controlled interactively (because the viewer is interactively controlling the visualization tool running on his workstation). (3) A rich variety of guided expeditions through the data can be included easily. (4) A capability is provided for other sites to see a visual analysis of one site as the analysis is interactively performed. Control of the analysis can be passed from site to site. (5) The scenes can be viewed in 3D using stereo vision. (6) The network bandwidth for the visualization using this new technology is much smaller than when using video format. (The measured peak bandwidth used was 1 Kbit/sec whereas the measured bandwidth for a small video picture was 500 Kbits/sec.) This talk will illustrate the use of these new technologies and present a proposal for using these technologies to improve science education.

Watson, Val↗
NASA NTRS1995

Bringing "Scientific Expeditions" Into the Schools

Two new technologies, the FASTexpedition and Remote FAST, have been developed that provide remote, 3D, high resolution, dynamic, interactive viewing of scientific data (such as simulations or measurements of fluid dynamics). The FASTexpedition permits one to access scientific data from the World Wide Web, take guided expeditions through the data, and continue with self controlled expeditions through the data. Remote FAST permits collaborators at remote sites to simultaneously view an analysis of scientific data being controlled by one of the collaborators. Control can be transferred between sites. These technologies are now being used for remote collaboration in joint university, industry, and NASA projects in computational fluid dynamics (CFD) and wind tunnel testing. Also, NASA Ames Research Center has initiated a project to make scientific data and guided expeditions through the data available as FASTexpeditions on the World Wide Web for educational purposes. Previously, remote visualiZation of dynamic data was done using video format (transmitting pixel information) such as video conferencing or MPEG movies on the Internet. The concept for this new technology is to send the raw data (e.g., grids, vectors, and scalars) along with viewing scripts over the Internet and have the pixels generated by a visualization tool running on the viewer's local workstation. The visualization tool that is currently used is FAST (Flow Analysis Software Toolkit). The advantages of this new technology over using video format are: 1. The visual is much higher in resolution (1280xl024 pixels with 24 bits of color) than typical video format transmitted over the network. 2. The form of the visualization can be controlled interactively (because the viewer is interactively controlling the visualization tool running on his workstation). 3. A rich variety of guided expeditions through the data can be included easily. 4. A capability is provided for other sites to see a visual analysis of one site as the analysis is interactively performed. Control of the analysis can be passed from site to site. 5. The scenes can be viewed in 3D using stereo vision. 6. The network bandwidth used for the visualization using this new technology is much smaller than when using video format. (The measured peak bandwidth used was 1 Kbit/sec whereas the measured bandwidth for a small video picture was 500 Kbits/sec.)

Watson, Val↗
DOE OSTI2024

Positron emission tomography harmonization in the Alzheimer's Disease Neuroimaging Initiative: A scalable and rigorous approach to multisite amyloid and tau quantification

Abstract INTRODUCTION A key goal of the Alzheimer's Disease NeuroImaging Initiative (ADNI) positron emission tomography (PET) Core is to harmonize quantification of β‐amyloid (Aβ) and tau PET image data across multiple scanners and tracers. METHODS We developed an analysis pipeline (Berkeley PET Imaging Pipeline, B‐PIP) for ADNI Aβ and tau PET images and applied it to PET data from other multisite studies. Steps include image pre‐processing, refacing, magnetic resonance imaging (MRI)/PET co‐registration, visual quality control (QC), quantification of tracer uptake, and standardization of Aβ and tau standardized uptake value ratios (SUVrs) across tracers. RESULTS Measurements from 10,105 cross‐sectional and longitudinal Aβ and tau PET scans acquired in several studies between 2010 and 2024 can be processed, harmonized, and directly merged across tracers and cohorts. DISCUSSION The B‐PIP developed in ADNI is a scalable image harmonization approach used in several observational studies and clinical trials that facilitates rigorous Aβ and tau PET quantification and data sharing. Highlights Quantitative results from ADNI Aβ and tau PET data are generated using a rigorous, scalable image processing pipeline This pipeline has been applied to PET data from several other large, multisite studies and trials Quantitative outcomes are harmonizable across studies and are shared with the scientific community

Neurosciences & Neurology↗
DOE OSTI2026

Real-Space Constrained Density Functional Theory Investigation of Site-Specific, Interfacial Charge Recombination Dynamics Across the Au Nanoparticle/TiO 2 Heterojunction

Au nanoparticle (NP)/TiO 2 heterojunction is a representative system to study interfacial charge transfer in photocatalysis and photovoltaics, where suppressing recombination from TiO 2 to Au can enhance hot carrier extraction. We apply real-space constrained density functional theory (CDFT) with Marcus theory to quantify charge recombination time scales across Au/TiO 2 . This approach enables direct control and visualization of charge-separated states, aligning with site-specific probes like time-resolved X-ray photoelectron spectroscopy (trXPS). We find that the charge-separated state features a bipolaron, with recombination dominated by TiO 2 LUMO to Au HOMO transitions, primarily at interfacial Au sites. Marcus rate predictions are benchmarked with surface hopping methods, quantifying differences in time scales and computational efficiency. Lastly, we examine how the Au cluster size affects the free energy change (ΔG) and reorganization energy (λ), explaining trends in closed-shell systems and highlighting challenges for open-shell extrapolations. Overall, CDFT + Marcus theory provides efficient, mechanistically transparent interfacial charge transfer modeling, and we clearly defined its applicability and limitation.

Glenna, Drew M. [Univ. of Idaho, Idaho Falls, ID (↗