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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Weather Prediction Improvement Using Advanced Satellite Technology

We discuss in this paper some of the problems that exist today in the fall utilization of satellite data to improve weather forecasts and we propose specific recommendations to solve them. This discussion can be viewed as an aspect of the general debate on how best to organize the transition from research to operational satellites and how to evaluate the impact of a research instrument on numerical weather predictions. A method for providing this transition is offered by the National Polar-Orbiting Operational Environmental Satellite System (NPOESS) Preparatory Project (NPP). This mission will bridge the time between the present NOAA and Department of Defense (DOD) polar orbiting missions and the initiation of the converged NPOESS series and will evaluate some of the Earth Observing System (EOS) instruments as appropriate for operational missions. Thus, this mission can be viewed as an effort to meet the operational requirements of NOAA and DOD and the research requirements of NASA. More generally, however, it can be said that the process of going from the conception of new, more advanced instruments to their operational implementation and full utilization by the weather forecast communities is not optimal. Instruments developed for research purposes may have insufficient funding to explore their potential operational capabilities. Furthermore, instrument development programs designed for operational satellites typically have insufficient funding for assimilation algorithms needed to transform the satellite observations into data that can be used by sophisticated global weather forecast models. As a result, years often go by before satellite data are efficiently used for operational forecasts. NASA and NOAA each have unique expertise in the design of satellite instruments, their use for basic and applied research and their utilization in weather and climate research. At a time of limited resources, the two agencies must combine their efforts to work toward common goals of full utilization of satellite data. This is a challenge that requires the assimilation of myriad new data into increasingly sophisticated numerical forecast models that run on increasingly sophisticated computer systems. In section II, we briefly outline the impact of satellite data on the quality of the National Centers for Environmental Prediction (NCEP) forecasts. In section III, we describe the present status of the utilization of satellite data in NCEP models and the challenges that lie ahead. In section IV, we propose solutions whose goals are summarized in section V.

Einaudi, Franco↗
NASA NTRS2002

Aeroheating Environments for a Mars Smart Lander

A proposed Mars Smart Lander is designed to reach the surface via lifting-body atmospheric entry (alpha = 16 deg) to within 10 km of the target site. CFD (computational fluid dynamics) predictions of the forebody aeroheating environments are given for a direct entry from a 2005 launch. The solutions were obtained using an 8-species gas in thermal and chemical nonequilibrium with a radiative-equilibrium wall temperature boundary condition. Select wind tunnel data are presented from tests at NASA Langley Research Center. Turbulence effects are included to account for both smooth body transition and turbulence due to heatshield penetrations. Natural transition is based on a momentum-thickness Reynolds number value of 200. The effects of heatshield penetrations on turbulence are estimated from wind tunnel tests of various cavity sizes and locations. Both natural transition and heatshield penetrations are predicted to cause turbulence prior to the nominal trajectory peak heating time. Laminar and turbulent CFD predictions along the trajectory are used to estimate heat rates and loads. The predicted peak turbulent heat rate of 63 W/sq cm on the heatshield leeward flank is 70% higher than the laminar peak. The maximum integrated heat load for a fully turbulent heat pulse is 38% higher than the laminar load on the heatshield nose. The predicted aeroheating environments with uncertainty factors will be used to design a thermal protection system.

Edquist, Karl T.↗
NASA NTRS2000

Trajectory Orientation: A Technology-Enabled Concept Requiring a Shift in Controller Roles and Responsibilities

The development of a decision support tool (DST) for the en-route domain with accurate conflict prediction time horizons of 20 minutes has introduced an interesting problem. A 20 minute time horizon for conflict prediction often results in the predicted conflict occurring one or more sectors downstream from the sector controller who "owns" (i-e., is responsible for the safe separation of aircraft) one or both of the aircraft in the conflict pair. Based on current roles and responsibilities of today's en route controllers, the upstream controller would not resolve this conflict. In most cases, the downstream controller would wait until the conflicting aircraft entered higher sector before resolving the conflict. This results in a delay of several minutes from the time when the conflict was initially predicted. This delay is inefficient from both a controller workload and user's cost of operations perspective. Trajectory orientation, a new concept for facilitating an efficient, conflict-free flight path across several sectors while conforming to metering or miles-in-trail spacing, is proposed as an alternative to today's sector-oriented method. This concept necessitates a fundamental shift in thinking about inter-sector coordination. Instead of operating independently, with the main focus on protecting their internal airspace, controllers would work cooperatively, depending on each other for well-planned, conflict-free flow of aircraft. To support the trajectory orientation concept, a long time horizon (15 to 20 minutes) for conflict prediction and resolution would most likely be a primary requirement. In addition, new tools, such as controller-pilot data link will be identified to determine their necessity and applicability for trajectory orientation. Finally, with significant controller participation from selected Air Route Traffic Control Centers, potential shifts in R-side/D-side roles and responsibilities as well as the creation of a new controller position for multi-sector planning will be examined to determine the most viable solutions.

Leiden, Ken↗
NASA NTRS2004

Improvement of the TOPEX and Jason Orbit Time Series: Precision Orbit Determination, Calibration, Validation and Improvement Through the Combined Reduction and Analysis of GPS, SLR, DORIS and Altimeter Data

Orbit error is a major component in the overall error budget of all altimeter satellite missions. Jason-I is no exception and a 1 cm radial orbit accuracy goal has been set, which represents a factor of two improvement over what is currently being achieved for TOPEX/Poseidon (TP). Our current analysis suggests this goal has been met and even improved upon, but the challenge is to be able to continually achieve this high accuracy, verify the performance and characterize and quantify the remaining errors over the lifetime of the mission. The computation, verification and error characterization of such high accuracy orbits requires the reduction and analysis of all available tracking data (GPS, SLR, DORIS and altimeter). Current analysis also indicates the history of TP orbits can be further improved employing new solution strategies developed and tested on Jason-I. Our research focuses on the calibration, validation and improvement of orbit accuracies using all available tracking data including altimetry. We will compute and distribute well centered Jason orbits with an accuracy of better than 1-cm in the radial component. In addition to the orbits themselves, a characterization of the orbit error will be distributed and accumulated as a time series of orbit performance metrics to track anomalies and trends. The long time series of orbit error characterization will enable a better understanding of the remaining orbit errors and its impact on the altimeter data analysis. As part of this research effort we are also significantly improving the current level of TP orbit accuracy, re-computing new high-accuracy TP orbits from the beginning of the TP mission and continuing into the future (as long as TP is healthy). Our funded research effort will result in a complete and consistent time series of improved orbits for both TP and Jason, significantly benefiting the long time series of altimeter data analysis and the TP/Jason dual mission. The resultant high accuracy orbits and the characterization of their error will allow further improvements to the accuracy and overall quality of the altimeter measurement time series making possible further strides in radar altimeter remote sensing.

Luthcke, Scott B.↗
NASA NTRS2006

Paper-Thin Plastic Film Soaks Up Sun to Create Solar Energy

A non-crystallized silicon known as amorphous silicon is the semiconductor material most frequently chosen for deposition, because it is a strong absorber of light. According to the U.S. Department of Energy, amorphous silicon absorbs solar radiation 40 times more efficiently than single-crystal silicon, and a thin film only about 1-micrometer (one one-millionth of a meter) thick containing amorphous silicon can absorb 90 percent of the usable light energy shining on it. Peak efficiency and significant reduction in the use of semiconductor and thin film materials translate directly into time and money savings for manufacturers. Thanks in part to NASA, thin film solar cells derived from amorphous silicon are gaining more and more attention in a market that has otherwise been dominated by mono- and poly-crystalline silicon cells for years. At Glenn Research Center, the Photovoltaic & Space Environments Branch conducts research focused on developing this type of thin film solar cell for space applications. Placing solar cells on thin film materials provides NASA with an attractively priced solution to fabricating other types of solar cells, given that thin film solar cells require significantly less semiconductor material to generate power. Using the super-lightweight solar materials also affords NASA the opportunity to cut down on payload weight during vehicle launches, as well as the weight of spacecraft being sent into orbit.

Source record↗
NASA NTRS2008

All-Organic Actuator Fabricated with Single Wall Carbon Nanotube Electrodes

Compliant electrodes to replace conventional metal electrodes have been required for many actuators to relieve the constraint on the electroactive layer. Many conducting polymers have been proposed for the alternative electrodes, but they still have a problem of poor thermal stability. This article reports a novel all-organic actuator with single wall carbon nanotube (SWCNT) films as the alternative electrode. The SWCNT film was obtained by filtering a SWCNT solution through an anodized alumina membrane. The conductivity of the SWCNT film was about 280 S/cm. The performance of the SWCNT film electrode was characterized by measuring the dielectric properties of NASA Langley Research Center - Electroactive Polymer (LaRC-EAP) sandwiched by the SWCNT electrodes over a broad range of temperature (from 25 C to 280 C) and frequency (from 1 KHz to 1 MHz). The all-organic actuator with the SWCNT electrodes showed a larger electric field-induced strain than that with metal electrodes, under identical measurement conditions.

Lowther, Sharon E.↗
NASA NTRS2010

Incorporation of alpha-Ketoglutaric Acid as a Fixed Bed Scrubber Media for the Neutralization of Hydrazine Family Hypergolic Fuels

A candidate scrubber media, alpha-ketoglutaric acid (aKGA) adsorbed onto a silica-based substrate was examined as a potential alternative to the hydrazine-family hypergolic fuel neutralization techniques currently utilized at NASA/Kennedy Space Center (KSC). Helvenson et. al. has indicated that aKGA will react with hydrazines to produce non-hazardous, possibly biodegradable products. Furthermore, the authors have previously tested and demonstrated the use of aKGA aqueous solutions as a replacement neutralizing agent for citric acid, which is currently used as a scrubbing agent in liquid scrubbers at KSC. Specific properties examined include reaction efficiency, the loading capacity of aKGA onto various silica substrates, and the comparison of aKGA media performance to that of the citric acid vapor scrubber systems at KSC and a commercial vapor scrubber media. Preliminary investigations showed hydrophobic aerogel particles to be an ideal substrate for the deposition of the aKGA. Current studies have shown that the laboratory produced aKGA-Aerogel absorbent media are more efficient and cost effective than a commercially available fixed bed scrubber media, although much less cost effective than liquid-based citric acid scrubbers (although possibly safer and less labor intensive). A comparison of all three alternative scrubber technologies (liquid aKGA, solid-phase aKGA, and commercially available sorbent materials) is given considering both hypergolic neutralization capabilities and relative costs (as compared to the current citric acid scrubbing technology in use at NASA/KSC).

DeVor, R. W.↗
NASA NTRSDate not supplied

A Structurally-Adaptive Framework for Distributed Airborne Sensing over Real-time Collaborative Information Sharing Networks

The emergence and maturation of wireless communication technologies continue to transform the aviation industry and are enabling new solutions to challenges faced by NASA’s Advanced Air Mobility (AAM) initiative. AAM is leading towards high-density autonomous aircraft operations in areas underserved by traditional aviation, such as over densely populated urban centers. In this paper, we build on concepts from Smart Spaces - where sensing, processing, and communication are embedded in an environment, and agents are operating within the space can exploit these capabilities in real-time through collaborative information sharing networks. Building from these concepts, we propose a framework to enable a dynamic, topologically-adaptive, and distributed estimation system for man-rated aviation to address challenges faced by autonomous AAM operations. This paper presents the initial concept of operations and system design for this framework, presents a mathematical formulation for abstraction of the problem, identifies requirements and constraints for operation, and presents algorithmic constructs and mathematical formalisms to demonstrate operation. The proposed framework will be evaluated on a regional AAM flight scenario and will focus on two initial applications: (1) GPS-free navigation supporting precision approach and landing (PAL), and (2) surveillance and conformance monitoring of aircraft in vertiport airspaces. Such approaches show promise in addressing gaps in current technologies needed to enable future AAM concepts, while promising greater capabilities, performance, robustness, and safety over current aviation systems and operations.

Structurally-Adaptive↗
NASA NTRSDate not supplied

VSLAM and Vision-based Approach and Landing for Advanced Air Mobility

Advanced Air Mobility (AAM) aircraft have many challenges in landing accurately and safely in urban, suburban, and rural environments. Localization in large and open rural environments could utilize GPS, but AAM aircraft in urban environments will encounter GPS degradation. Another challenge involves flight operation time, i.e., flying during the day or at night. There are different guidelines, landmarks, and landing light configurations at runways, heliports, and vertiports for daytime and nighttime applications. Tailoring feature detection methods for AAM approach and landing during the day and night pose different issues and challenges. It is easier to detect edges, lines, and other runway markers during the day than at night. Conversely, it is easier to see landing light configurations and patterns at nighttime than daytime. Consequently, utilizing the same feature detector for daytime and nighttime operations may not be feasible. This paper focuses on a vision-based precision approach and landing (PAL) by comparing ORB SLAM 2, a Vision Simultaneous Localization and Mapping (VSLAM) algorithm, and a novel EKF that combines onboard IMU measurements with coplanar pose from orthography and scaling with iterations (COPOSIT). Conducting unmanned aerial system (UAS) flight tests at NASA Armstrong Flight Research Center (AFRC) with landmarks and fiducials distributed around the landing zone provides a simulated AAM approach and landing data to test vision-based PAL methods to provide Alternative Position, Navigation, and Timing (APNT) solutions for AAM PAL applications. The novel vision-based PAL EKF with IMU and COPOSIT provides accurate state estimation when distributed landmarks and fiducials are in the field of view.

distributed sensing↗
NASA NTRSDate not supplied

A Structurally-Adaptive Framework for Distributed Airborne Sensing over Real-time Collaborative Information Sharing Networks

The emergence and maturation of wireless communication technologies continue to transform the aviation industry and are enabling new solutions to challenges faced by NASA’s Advanced Air Mobility (AAM) initiative. AAM is leading towards high-density autonomous aircraft operations in areas underserved by traditional aviation, such as over densely populated urban centers. In this paper, we build on concepts from distributed sensing and smart spaces - where sensing, processing, and communication are embedded in an environment, and agents are operating within the space can exploit these capabilities in real-time through collaborative information sharing networks. Building from these concepts, we propose a framework to enable a dynamic, topologically-adaptive, and distributed estimation system for man-rated aviation to address challenges faced by autonomous AAM operations. This paper presents the initial concept of operations and system design for this framework, presents a mathematical formulation for abstraction of the problem, identifies requirements and constraints for operation, and presents algorithmic constructs to demonstrate operation. The initial framework design will focus on supporting precision navigation and independent surveillance supporting conformance monitoring of aircraft in airspace corridors and vertiport airspaces. Preliminary results from this framework shows promise in addressing gaps in current technologies needed to enable future AAM concepts, while promising greater capabilities, performance, robustness, and safety over current aviation systems and operations.

Distributed sensing↗
NASA NTRSDate not supplied

High Resolution Terrain Sensing Lidar for Precision Navigation and Safe Landing of Space and Aerial Vehicles

A 3-D imaging flash lidar sensor employing a resolution enhancement algorithm is being developed at NASA Langley Research Center for providing Terrain Relative Navigation and Hazard Avoidance capabilities onboard spacecraft landing on the Moon, Mars, and other planetary bodies. This lidar sensor, we refer to as Terrain Sensing Lidar (TSL), is a solution for future missions that require landing at pre-designated sites near high value resources or at areas of high scientific value, while avoiding hazardous terrain features, such as escarpments, craters, slopes, and rocks, or pre-deployed assets. TSL can also benefit terrestrial applications such as autonomous aerial vehicles without reliance on signals from Global Positioning System (GPS). The feasibility of the TSL concept has been shown through a series of drone, fixed-wing aircraft, and helicopter flight tests. A prototype version of the TSL has been recently assembled for conducting another set of flight tests to demonstrate its readiness for upcoming landing missions. This paper describes the TSL, provides its performance parameters, and explains its operational concepts for landing missions.

Precision Navigation↗
DOE OSTI2026

Stochastic GW -GPU: Rapid Quasi-Particle Energies for Molecules beyond 10,000 Atoms

StochasticGW is a code for computing accurate quasi-particle (QP) energies of molecules and material systems in the GW approximation. StochasticGW utilizes the stochastic Resolution of the Identity (sROI) technique to enable a massively parallel implementation with computational costs that scale semilinearly with system size, allowing the method to access systems with tens of thousands of electrons. Here, we introduce a new implementation, StochasticGW-GPU, for which the main bottleneck steps have been ported to GPUs and give substantial performance improvements over previous versions of the code. We showcase the new code by computing band gaps of hydrogenated silicon clusters (Si x H y ) containing up to 10,001 atoms and 35,144 electrons, and we obtain individual QP energies with a statistical precision of better than ±0.03 eV with times-to-solution of less than 1 h.

Thomas, Phillip S. [Lawrence Berkeley National Lab↗
NASA NTRS2018

Implementation of J-A Methodology Elastic-Plastic Crack Instability Analysis Capability into the WARP-3D Code

Characterization of the near crack-tip stress/strain fields is the foundation of fracture mechanics. The description of the near tip stress field and the prediction of when fracture occurs is well established for brittle materials that exhibit linear elastic behavior. However, in ductile materials or conditions that violate linear elastic assumptions (Aluminum alloys, Al 2024-T3, Al 2024- T351 etc.), the elastic-plastic crack-tip stress fields are characterized by the Hutchison-Rice-Rosengren (HRR) field. The J-integral is commonly used to characterize amplitude of the HRR field under elastic-plastic conditions. The J-integral has been demonstrated for crack-tip fields that are under high constraint conditions (i.e., small-scale plasticity where the J-dominance is maintained). However, as the external load increases, yielding changes from small- to largescale plasticity and usually a loss of constraint (i.e., reduction in the triaxial stress field along the crack front). The loss of constraint leads to the deviation of the crack-tip stress fields from that given by the HRR field. Hence, the J-dominance will be gradually lost and additional parameter(s) are required to quantify the crack-tip stress fields and predict fracture behavior. The assessment objectives were to: 1) implement a two-parameter (i.e., J-A) fracture criterion into an elastic-plastic three-dimensional (3D) finite element analysis (FEA), 2) validate the implementation by comparison with the A parameter from literature data, 3) conduct material characterization tests to quantify the material behavior and provide fracture data for validation of the J-A fracture criteria, and (4) perform evaluations to establish if the J-A criteria can be used to predict fracture in a ductile metallic material (e.g., aluminum alloys). The A parameter in these criteria is the second parameter in a three-term elastic-plastic asymptotic expansion of the neartip stress behavior. A series of extensive FEAs were performed using WARP3D software package to obtain solutions for the A parameter for different specimen configurations. The methodology needed for the estimation of the A parameter in the asymptotic expansion was developed and implemented using Matlab®. A user material (UMAT) routine was used to model the material stress-strain response using a Ramberg-Osgood power law with a hardening exponent (n) and a material coefficient (alpha). This UMAT routine was successfully implemented in WARP3D software and validated through comparison with the experimental data. Three configurations were extracted from published results: 1) center cracked plate (CCP), 2) single edge-cracked plate (SECP), and 3) double edge-cracked plate (DECP). These configurations and four other configurations (three-hole tension (THT)), three-point bend (3PTB), three-hole compact tension (3PCT), and compact tension (CT)) were analyzed to verify the methodology that was developed and implemented into WARP3D. Solutions of the A parameter were obtained for remote tension loading conditions that started with small-scale yielding and continued into the large-scale plasticity regime. The results indicate that the methodology developed can be used to calculate the elastic-plastic J-A parameters for test specimens with a range of crack geometries, material strain hardening behaviors, and loading conditions. The J-A parameters were implemented as fracture criteria and used to predict the test results. For comparison, other fracture criteria were used to predict the same test results. Major findings include: The A constraint parameter A varies with specimen type and applied load thus accurate determination is crucial in predicting the failure load, and the A parameter is asymptotic as the failure load is approached, making an accurate determination difficult (i.e., small differences in the A parameter can cause large variations in failure load) for materials exhibiting elastic-plastic behavior. The failure predictions from J-A methodology were more accurate than the traditionally used KC and J methods, and have comparable scatter to that observed when using the crack-tip opening angle (CTOA) method. However, the J-A methodology requires considerable effort (expertise level and labor) to implement and to evaluate the A parameter for different specimen types and materials, or to apply this methodology to part-through crack (e.g., 3D problems) structural applications.

Hamm, Kenneth R., Jr.↗
DOE OSTI2022

Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory

Adsorption of n-nonane/1-hexanol (C9/C6OH) mixtures into the lamellar phase formed by a 50/50 w/w triethylene glycol mono-n-decyl ether (C10E3)/water system was studied using configurational-bias Monte Carlo simulations in the osmotic Gibbs ensemble. The interactions were described by the Shinoda–Devane–Klein coarse-grained force field. Prior simulations probing single-component adsorption indicated that C9 molecules preferentially load near the center of the bilayer increasing the bilayer thickness, whereas C6OH molecules are more likely to be found near the interface of the polar and non-polar moieties swelling the bilayer in the lateral dimension. Here, we extend this work to binary C9/C6OH adsorption to probe whether the difference in the spatial preferences may lead to a synergistic effect and enhanced loadings for the mixture. Comparing loading trends and the thermodynamics of binary adsorption to unary adsorption reveals that C9–C9 interactions lead to the largest enhancement, whereas C9–C6OH and C6OH–C6OH interactions are less favorable for this bilayer system. As a result, ideal adsorbed solution theory yields satisfactory predictions of the binary loading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Unstructured Grid Development for the Space Launch System Liftoff and Transition Lineloads Computational Analysis

Production of aerodynamic lineloads databases for the Space Launch System (SLS) vehicle at Liftoff and Transition (LOT) conditions has required the development of a Computational Fluid Dynamics (CFD) workflow capable of producing high-quality solutions for this unique phase of flight. Aerodynamic considerations included a wide range of flow angles (from 0°up to 90°total angle of attack), resulting leeside separation, and interaction effects between the three bodies of the integrated SLS vehicle, as well as the nearby launch tower. Computational mesh development for similar problems at the NASA Langley Research Center (such as for the Constellation/Ares launch vehicles) has primarily relied on in-house tools such as VGRID/POSTGRID, with grids designed for NASA-developed and maintained flow solvers such as USM3D and FUN3D. The workflow for such problems has evolved over the development of the various SLS configurations to incorporate new tools such as the Heldenpatch/Heldenmesh grid generator (Helden Aerospace) and CREATE-AV Kestrel (US Department of Defense) flow solver. This paper describes efforts to benchmark a grid generation approach for LOT problems using Heldenpatch/Heldenmesh and Kestrel, verified against prior best practices from VGRID/POSTGRID. Parameters studied include surface grid density, first-layer viscous cell height, and volume grid growth rate parameters. Resulting solutions are compared based on total force and moment values, sectional line loads, and surface pressures, all validated against existing wind tunnel aerodynamic databases where available for the SLS Block 1B Cargo configuration.

Space launch systems↗
NASA NTRS2024

SUbsonic Single Aft eNgine (SUSAN) Power/Propulsion System Control Architecture Updates

The development of hybrid-electric propulsion technology for commercial transport aircraft presents opportunities for new designs that can reduce fuel consumption and greenhouse gas emissions and improve safety and reliability compared to modern aircraft. The SUbsonic Single Aft eNgine (SUSAN) Electrofan is a conceptual design for a transport aircraft with a series/parallel partial hybrid-electric propulsion system being developed by NASA as a reference design for a regional transport aircraft with a high degree of electrification. The SUSAN concept incorporates multiple tightly coupled power, propulsion, and flight control systems that introduce new challenges to the control design process, requiring a hierarchical and more coordinated control approach. This report summarizes updates to the SUSAN power/propulsion system (PPS) model and control architecture made in preparation for planned flight simulator and hardware-in-the-loop testing at the NASA Glenn Research Center. These updates include a new electrical power system model developed using the NASA-developed Electrical Modeling and Thermal Analysis Toolbox (EMTAT) and a new PPS control architecture that improves the operational flexibility and responsiveness of the propulsion system. The performance of the updated controller is demonstrated and discussed.

SUSAN↗
DOE OSTI2023

MOOSE Navier–Stokes module

The MOOSE Navier–Stokes module solves mass, momentum, energy, and passive scalar conservation equations in the context of fluid flow. The module supports solution of these equations in both free flow and porous medium contexts and for a range of fluid compressibility. The conservation equations can be discretized in space using continuous Galerkin finite elements or with cell centered finite volumes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Nanosecond Structure of Radical Pair Intermediates from High-Frequency Quantum Oscillations: Insight into the Q A •– to Q B Electron Transfer Step in Purple Bacterial Photosynthesis

We demonstrate the validity of our approach to deduce, from the anisotropy of quantum oscillations, the geometry of short-lived radical pair intermediates in photosynthesis. A global fit of a two-dimensional W-band (94 GHz) electron paramagnetic resonance (EPR) experiment provides the same global minimum values for the geometry of the A-side radical pair P 700 •+ A 1A •− in photosystem I (PSI) as observed in a previous Q-band (34 GHz) EPR study, yet with a significantly increased convergence rate of 62%. This demonstrates that the global fit yields the correct radical pair geometry even at Q-band frequencies. With this information, we revisit our previous Q-band study of the cofactor arrangement of P 865 •+ Q A •− , the stabilized charge-separated state in purple bacterial reaction centers (RCs). Analysis of calculated two-dimensional data sets of P 865 •+ Q A •− reveals that the quantum oscillation technique is unaffected by a mirror ambiguity in disordered solids and thus can provide unambiguous solutions for all five Euler angles of the radical pair geometry. This enables us to elucidate the Q A •− to Q B electron transfer step in purple bacterial photosynthesis, the subject of controversial discussions for more than 25 years. Our results show that this electron transfer step involves a gating mechanism requiring a 60° rotation of the headgroup of Q A •− in its binding pocket.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗