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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

The movement and decay of ice edge bands in the winter Bering Sea

A study of the movement and decay of ice bands in the Bering Sea carried out in March 1981 is described. A pair of radio transponders mounted on ice floes within a band was tracked and the band motion was compared with that of a satellite-tracked buoy deployed in the ice interior. The results show that the bands moved away from the interior pack ice at a speed 30 percent greater than that of the interior ice, that the cause of this band acceleration was very likely the wind-wave radiation stress on the upwind side of the band, and that as the bands moved into warmer water, they decayed both by wind-wave erosion of the upwind edge and by bottom melting. The working of the buoys and the method of deployment are described, as are the band shape, trajectory, and decay. By a calculation of the steady state stress balance on the band, it is shown that the radiation stress can account for the velocity increase of the band relative to the ice interior.

Martin, S.↗
NASA NTRS1993

Application of a Two Camera Video Imaging System to Three-Dimensional Vortex Tracking in the 80- by 120-Foot Wind Tunnel

A description is presented of two enhancements for a two-camera, video imaging system that increase the accuracy and efficiency of the system when applied to the determination of three-dimensional locations of points along a continuous line. These enhancements increase the utility of the system when extracting quantitative data from surface and off-body flow visualizations. The first enhancement utilizes epipolar geometry to resolve the stereo "correspondence" problem. This is the problem of determining, unambiguously, corresponding points in the stereo images of objects that do not have visible reference points. The second enhancement, is a method to automatically identify and trace the core of a vortex in a digital image. This is accomplished by means of an adaptive template matching algorithm. The system was used to determine the trajectory of a vortex generated by the Leading-Edge eXtension (LEX) of a full-scale F/A-18 aircraft tested in the NASA Ames 80- by 120-Foot Wind Tunnel. The system accuracy for resolving the vortex trajectories is estimated to be +/-2 inches over distance of 60 feet. Stereo images of some of the vortex trajectories are presented. The system was also used to determine the point where the LEX vortex "bursts". The vortex burst point locations are compared with those measured in small-scale tests and in flight and found to be in good agreement.

Meyn, Larry A.↗
NASA NTRS1992

A gravity field comparison and analysis to support Magellan navigation

The orbit characteristics of Magellan are such that the spacecraft is extremely sensitive to gravity perturbations; therefore, the precision orbit determination required to construct the radar images is very dependent on accurate gravitational field modeling. As such, a comparison and analysis is presented of four global harmonic Venusian gravity fields generated by two-way S-band Doppler tracking data from the Pioneer Venus Orbiter in order to support the precise navigational requirements of the Magellan spacecraft. The four fields are: (1) one of degree and order 10 (a 10 x 10) from Mottinger et al. (1985), (2) an 18 x 18 from Bills et al. (1987), (3) a 21 x 21 from McNamee et al. (1990), and (4) a 36 x 36 from Smith et al. (1991). Least-square fits are done with each gravity field on 36 8-rev Magellan X-band data arcs, spaced at 10-deg longitude intervals, completely encircling Venus. Trajectory differences are also performed for two distinct cases, one where the gravity field modeling coincides, and the other where the gravity fields are very different. Although all of the above fields are found to model Venus gravity fairly well, the results show that there is still much room for improvement in Venus gravity modeling.

Kronschnabl, G. R.↗
NASA NTRS2005

Deep Space Network Capabilities for Receiving Weak Probe Signals

Planetary probes can encounter mission scenarios where communication is not favorable during critical maneuvers or emergencies. Launch, initial acquisition, landing, trajectory corrections, safing. Communication challenges due to sub-optimum antenna pointing or transmitted power, amplitude/frequency dynamics, etc. Prevent lock-up on signal and extraction of telemetry. Examples: loss of Mars Observer, nutation of Ulysses, Galileo antenna, Mars Pathfinder and Mars Exploration Rovers Entry, Descent, and Landing, and the Cassini Saturn Orbit Insertion. A Deep Space Network capability to handle such cases has been used successfully to receive signals to characterize the scenario. This paper will describe the capability and highlight the cases of the critical communications for the Mars rovers and Saturn Orbit Insertion and preparation radio tracking of the Huygens probe at (non-DSN) radio telescopes.

Asmar, Sami↗
DOE OSTI2018

Life cycle assessment of an energy-economy nexus: The case of Israel and South Korea

Israel and South Korea have both achieved rapid economic growth since their post-war establishment, and among the common challenges that the two countries have faced is a conspicuous lack of domestic oil supplies. Although this chronic energy scarcity has not impeded the economic trajectory of either country, it has influenced their industrial structures in strikingly different ways – with Korea nevertheless developing a vast energy-intensive manufacturing sector, while Israel has largely relied on its service sector to support a growing consumer society. While different in industrial structure, however, the two economies have been connected by intensive trade relations, meaning that energy is consumed in one country for the production of goods used in the other. In order to examine the economic and environmental implications of the two economies' structural divergence and bilateral trade relations, we use economic input-output analysis to track the life cycle (LC) energy consumption of passenger cars – a product which has significant environmental impact due to energy consumption in both its production and use stages – which were manufactured in Korea and exported to Israel during the period of 1997–2011. Our findings show that while most of the LC energy consumption of the vehicles occurs in Israel where the vehicle operation takes place, this does not mean that Israel's “avoided energy” by importing the Korean cars is insignificant. The embodied energy of vehicles traded in 2011 reached 3179 TJ, exceeding the amount of energy used by Israel's entire on-site building construction sector over the same period. If the Israeli economy had hypothetically developed its own auto manufacturing industry including secondary suppliers to meet domestic demand as well as exports – as was done in Korea – the energy consumption in those industries would be equivalent to about half of the current energy use by Israel's entire industrial sector.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1985

Energy calibration of the fly's eye detector

The methods used to calibrate the Fly's eye detector to evaluate the energy of EAS are discussed. The energy of extensive air showers (EAS) as seen by the Fly's Eye detector are obtained from track length integrals of observed shower development curves. The energy of the parent cosmic ray primary is estimated by applying corrections to account for undetected energy in the muon, neutrino and hadronic channels. Absolute values for E depend upon the measurement of shower sizes N sub e(x). The following items are necessary to convert apparent optical brightness into intrinsical optical brightness: (1) an assessment of those factors responsible for light production by the relativistic electrons in an EAS and the transmission of light thru the atmosphere, (2) calibration of the optical detection system, and (3) a knowledge of the trajectory of the shower.

Baltrusaitis, R. M.↗
NASA NTRS2015

Conflict Detection Performance Analysis for Function Allocation Using Time-Shifted Recorded Traffic Data

The performance of the conflict detection function in a separation assurance system is dependent on the content and quality of the data available to perform that function. Specifically, data quality and data content available to the conflict detection function have a direct impact on the accuracy of the prediction of an aircraft's future state or trajectory, which, in turn, impacts the ability to successfully anticipate potential losses of separation (detect future conflicts). Consequently, other separation assurance functions that rely on the conflict detection function - namely, conflict resolution - are prone to negative performance impacts. The many possible allocations and implementations of the conflict detection function between centralized and distributed systems drive the need to understand the key relationships that impact conflict detection performance, with respect to differences in data available. This paper presents the preliminary results of an analysis technique developed to investigate the impacts of data quality and data content on conflict detection performance. Flight track data recorded from a day of the National Airspace System is time-shifted to create conflicts not present in the un-shifted data. A methodology is used to smooth and filter the recorded data to eliminate sensor fusion noise, data drop-outs and other anomalies in the data. The metrics used to characterize conflict detection performance are presented and a set of preliminary results is discussed.

Guerreiro, Nelson M.↗
DOE OSTI2025

How demand for and trade of construction materials affects greenhouse gas emissions

Construction materials generate nearly one-third of global carbon emissions, yet conventional accounting captures only a fraction of this impact. Using EXIOBASE data spanning 25 years, we tracked emissions across construction supply chains for cement, steel, metals, and plastics. While global construction demand nearly tripled, regional patterns diverged significantly. The EU reduced emissions despite increased demand through renewable energy adoption and emissions trading, while China's construction boom—driving most global growth—significantly increased domestic emissions. Manufacturing contributes most to embodied emissions compared to resource extraction and waste treatment. Increased reliance on offshore production undermines domestic emission control strategies, highlighting the need for expanded carbon border adjustment mechanisms. Without policies addressing full supply chain emissions, even aggressive climate initiatives will be compromised by carbon leakage, creating an emissions trajectory incompatible with global climate targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRSDate not supplied

Pterodactyl: 6-DOF Integration of Guidance and Control Algorithms in Genesis

The NASA-funded Pterodactyl project seeks to advance the current state-of-the-art for entry vehicles by developing novel guidance and control technologies for Deployable Entry Vehicles. This paper builds upon the Pterodactyl architecture that employed eight individually articulating flaps with two options for guidance, bank angle modulation with the Fully Numerical Predictor Corrector Entry Guidance (FNPEG) technique and angle of attack and sideslip modulation with FNPEG uncoupled range control. These, with a linear quadratic regulator controller, have previously been presented in separate 3-DOF trajectory simulations, one for translational motion and another for rotational dynamics. This work will show results for integrated 6-DOF simulations, leveraging recent advancements in trajectory simulation tools, namely the Julia-based Genesis flight simulation tool. Results show similar performance for both schemes when compared to the previously presented 3-DOF results once the controllers were adequately tuned. Angle of attack and sideslip angle modulation necessitated a controller designed at high dynamic pressure conditions, and bank angle modulation necessitated a controller designed at lower dynamic pressure conditions. Notably, the angle of attack and sideslip modulation approach could not achieve the parachute deploy point target Mach number of 2, when only tuning the controller gains, so future work will be needed to improve guidance and control tracking.

EDL↗
NASA NTRS1977

A demonstration of dual spacecraft tracking conducted with the Viking spacecraft during the approach phase

In the case of interplanetary space missions involving two spacecraft, such as Viking, significant navigation advantages may sometimes be achieved (at least for the trailing vehicle) by determining the orbit of one relative to the other, or otherwise combining the data from the two spacecraft. Dual spacecraft navigation concepts have been investigated by Chao et al. (1976). New analytical models for the dual spacecraft data types are presented and results are reported from a more recent demonstration conducted during the approach phase of the Viking mission. The demonstration was based on data taken two weeks before Mars orbit insertion of the second Viking spacecraft. The demonstration was designed to show that the approaching probe could be tied accurately to the planet through the orbiter. Attention is given to the geometry of the Viking B approach trajectory, the accuracy of the delivered estimates for midcourse maneuvers, and an algorithm of data processing.

Chao, C. C.↗
NASA NTRS1993

GRYPHON: Air launched space booster

The project chosen for the winter semester Aero 483 class was the design of a next generation Air Launched Space Booster. Based on Orbital Sciences Corporation's Pegasus concept, the goal of Aero 483 was to design a 500,000 pound air launched space booster capable of delivering 17,000 pounds of payload to Low Earth Orbit and 8,000 pounds of payload to Geosynchronous Earth Orbit. The resulting launch vehicle was named the Gryphon. The class of forty senior aerospace engineering students was broken down into eight interdependent groups. Each group was assigned a subsystem or responsibility which then became their field of specialization. Spacecraft Integration was responsible for ensuring compatibility between subsystems. This group kept up to date on subsystem redesigns and informed those parties affected by the changes, monitored the vehicle's overall weight and dimensions, and calculated the mass properties of the booster. This group also performed the cost/profitability analysis of the Gryphon and obtained cost data for competing launch systems. The Mission Analysis Group was assigned the task of determining proper orbits, calculating the vehicle's flight trajectory for those orbits, and determining the aerodynamic characteristics of the vehicle. The Propulsion Group chose the engines that were best suited to the mission. This group also set the staging configurations for those engines and designed the tanks and fuel feed system. The commercial satellite market, dimensions and weights of typical satellites, and method of deploying satellites was determined by the Payloads Group. In addition, Payloads identified possible resupply packages for Space Station Freedom and identified those packages that were compatible with the Gryphon. The guidance, navigation, and control subsystems were designed by the Mission Control Group. This group identified required tracking hardware, communications hardware telemetry systems, and ground sites for the location of the Gryphon's mission control center. The Structures group was responsible for ensuring the structural integrity of the vehicle. Their designs included the payload shroud, payload support structure, exterior hull and engine support struts. The Gryphon's power requirements were determined by the Power/Thermal/Attitude Control Group. This group then selected suitable batteries and other components to meet these requirements. The group also designed heat shielding and cooling systems to ensure subsystem performance. In addition to these responsibilities this group designed the attitude control methods and RCS components for the vehicle. The Aircraft Integration Group was responsible for all aspects of the booster aircraft connection. This included the design of the connection structure and the drop mechanism. This group also designed the vehicle assembly facility and identified possible ground bases for the plane.

Source record↗
NASA NTRS2011

New Modeling Approaches to Investigate Cell Signaling in Radiation Response

Ionizing radiation damages individual cells and tissues leading to harmful biological effects. Among many radiation-induced lesions, DNA double-strand breaks (DSB) are considered the key precursors of most early and late effects [1] leading to direct mutation or aberrant signal transduction processes. In response to damage, a flow of information is communicated to cells not directly hit by the radiation through signal transduction pathways [2]. Non-targeted effects (NTE), which includes bystander effects and genomic instability in the progeny of irradiated cells and tissues, may be particularly important for space radiation risk assessment [1], because astronauts are exposed to a low fluence of heavy ions and only a small fraction of cells are traversed by an ion. NTE may also have important consequences clinical radiotherapy [3]. In the recent years, new simulation tools and modeling approaches have become available to study the tissue response to radiation. The simulation of signal transduction pathways require many elements such as detailed track structure calculations, a tissue or cell culture model, knowledge of biochemical pathways and Brownian Dynamics (BD) propagators of the signaling molecules in their micro-environment. Recently, the Monte-Carlo simulation code of radiation track structure RITRACKS was used for micro and nano-dosimetry calculations [4]. RITRACKS will be used to calculate the fraction of cells traversed by an ion and delta-rays and the energy deposited in cells in a tissue model. RITRACKS also simulates the formation of chemical species by the radiolysis of water [5], notably the .OH radical. This molecule is implicated in DNA damage and in the activation of the transforming growth factor beta (TGF), a signaling molecule involved in NTE. BD algorithms for a particle near a membrane comprising receptors were also developed and will be used to simulate trajectories of signaling molecules in the micro-environment and characterize autocrine and paracrine cell communication and signal transduction.

Plante, Ianik↗
DOE OSTI2023

I Know I'm Right, But Does My Phone?

Transportation is the largest source of green-house gas emissions in the United States. Reducing transportation emissions depends on human travel behavior, which relies on local land use and planning. Travel diaries, consisting of sequences of trips between places for a particular individual, are typically used to instrument human travel behavior. However, these diaries are only as accurate as the underlying methods used to construct them. Travel diary algorithms have been a popular research topic since the advent of GPS tracking surveys. Mode inference algorithms in particular have been well represented in literature. However, these algorithms have typically been validated using prompted recall of pre-segmented trips, which doesn't account for segmentation error, thus disregarding the continuity of mode inference. Furthermore, phone operating systems and applications have adopted battery-conserving techniques, but we are not aware of prior work that has characterized the resulting data collection errors or evaluated procedures to mitigate them. We introduce a framework to evaluate accuracy of trip length computations and mode inference. We develop a temporal alignment procedure in analyzing continuous mode-segmented trajectories for groups of trips. We then apply our framework to evaluate an example set of travel diary algorithms from the open-source OpenPATH travel diary platform against MobilityNet, a public dataset containing information from three artificial timelines that cover 15 different travel modes. Our results show that inference based on an integration with map features results in weighted F_1 scores of 0.60 (iOS) and 0.74 (android). We also show that OpenPATH tends to under count trip length, with mean of signed relative error of -0.0438 on android and -0.0704 on iOS. We hope that other travel diary algorithms will be evaluated using this standardized process, and that the results used to understand and improve the state-of-the-art in this field.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
NASA NTRS2017

Fusion-Enabled Pluto Orbiter and Lander

The Pluto orbiter mission proposed here is credible and exciting. The benefits to this and all outer-planet and interstellar-probe missions are difficult to overstate. The enabling technology, Direct Fusion Drive, is a unique fusion engine concept based on the Princeton Field-Reversed Configuration (PFRC) fusion reactor under development at the Princeton Plasma Physics Laboratory. The truly game-changing levels of thrust and power in a modestly sized package could integrate with our current launch infrastructure while radically expanding the science capability of these missions. During this Phase I effort, we made great strides in modeling the engine efficiency, thrust, and specific impulse and analyzing feasible trajectories. Based on 2D fluid modeling of the fusion reactors outer stratum, its scrape-off-layer (SOL), we estimate achieving 2.5 to 5 N of thrust for each megawatt of fusion power, reaching a specific impulse, Isp, of about 10,000 s. Supporting this model are particle-in-cell calculations of energy transfer from the fusion products to the SOL electrons. Subsequently, this energy is transferred to the ions as they expand through the magnetic nozzle and beyond. Our point solution for the Pluto mission now delivers 1000 kg of payload to Pluto orbit in 3.75 years using 7.5 N constant thrust. This could potentially be achieved with a single 1 MW engine. The departure spiral from Earth orbit and insertion spiral to Pluto orbit require only a small portion of the total delta-V. Departing from low Earth orbit reduces mission cost while increasing available mission mass. The payload includes a lander, which utilizes a standard green propellant engine for the landing sequence. The lander has about 4 square meters of solar panels mounted on a gimbal that allows it to track the orbiter, which beams 30 to 50 kW of power using a 1080 nm laser. Optical communication provides dramatically high data rates back to Earth. Our mass modeling investigations revealed that if current high-temperature superconductors are utilized at liquid nitrogen temperatures, they drive the mass of the engine, partly because of the shielding required to maintain their critical temperature. Second generation materials are thinner but the superconductor is a very thin layer deposited on a substrate with additional layers of metallic classing. Tremendous research is being performed on a variety of these superconducting materials, and new irradiation data is now available. This raises the possibility of operating nearfuture high-temperature superconductors at a moderately low temperature to dramatically reduce the amount of shielding required. At the same time, a first generation space engine may require low-temperature superconductors, which are higher TRL and have been designed for space coils before (AMS-02 experiment for the ISS). We performed detailed analysis of the startup system and thermal conversion system components. The ideal working fluid was determined to be a blend of Helium and Xenon. No significant problems were identified with these subsystems. For the RF system, we conceived of a new, more efficient design using state-of-the-art switch amplifiers, which have the potential for 100% efficiency. This report presents details of our engine and trajectory analyses, mass modeling efforts, and updated vehicle designs.

temperature↗
NASA NTRS1972

The determination of the satellite orbit of Mariner 9.

This paper presents a comprehensive analysis of the Mars orbital phase of the Mariner 9 trajectory as determined from Earth based radio data. Both the method and accuracy of the orbit determination process are reviewed. Analysis is presented to show the effects of Mars gravity model and node in the plane of the sky errors on the accuracy of orbit determination. In addition the long term evolution of the orbit from insertion to date is presented, and is decomposed into effects from the Mars gravity field, n-body perturbations, and solar radiation pressure. Since the orbit period is nearly commensurable with the Mars rotational period, the orbit experiences significant resonance perturbations. The primary perturbation is in-track with a maximum amplitude of 1000 km and a wavelength of 39 revolutions.

Born, G. H.↗
NASA NTRS2022

Mission Planning for Trident: Discovery proposal to Neptune’s moon, Triton

Trident was one of the four Discovery-class Step-1 mission proposals selected by NASA in 2020 for further development and study; however, in 2021, the Step-2 proposal was not down-selected to transition into the next phase of mission development, i.e., a mission for flight.Neptune’s largest moon, Triton, was the primary focus of study for Trident. Triton’s physical and orbital characteristics make it a unique planetary target for scientific exploration, providing opportunities for investigations in a wide variety of scientific fields, including geomorphological, atmospheric, geophysical, magnetospheric, and ionospheric studies. The science objectives of the Trident mission encompassed an in-depth interior-to-exterior set of objectives, focused on multiple outstanding questions resulting from the 1989 encounter of Voyager 2, and subsequent analysis.Ball Aerospace Corp. was tasked with building the Trident spacecraft, with JPL responsible for providing Engineering Support (Mission Design & Navigation, Mission Planning, Flight Operations, Ground Data Systems, Systems Engineering) and leading Project Management. The observatory would carry a wide-ranging suite of scientific instruments onboard, including an Infrared Spectrometer (IRS) and Narrow Angle Camera (NAC) to be provided by Ball Aerospace Corp., a Wide Angle Camera (WAC) from JPL, a Magnetometer from UCLA, a contributed Plasma Science Suite from IRF (Sweden), and a contributed Radio Science instrument from ASI (Italy). All of these instruments would be used to collect unique datasets during the Triton encounter. Trident would have taken advantage of an ~13-yr, nearly-ballistic trajectory to Triton, utilizing a timely Jupiter Gravity Assist, to execute a 10-day long encounter in the Neptunian system. Launch was planned for October 2025, with Triton arrival scheduled for December 2038. The timeline for this mission would have been sub-divided into seven major phases: Launch, Commissioning, Inner Planet Cruise, Outer Planet Cruise, Approach, Encounter, and Science Data Return. Multiple planetary flybys were planned to be performed during the cruise, including three Earth flybys and one Venus flyby in the Inner Planet Cruise phase, and one Jupiter flyby in the Outer Planet Cruise phase. Along with conventional (Range and Doppler) tracking data, Delta-DOR and Optical Navigation data were also to be acquired to assist with spacecraft navigation during the Approach and Encounter phases. A 3 meter X-Band High Gain Antenna would allow playback of all science data at 1 kbps within 1 year after the Triton Encounter. The Mission Planning element on Trident encompassed and informed multiple aspects of this proposal, ranging from science observation planning during the Triton Encounter phase, to generation of activity timelines for all mission phases; performing ground coverage analysis for science observations to be acquired by all instruments and tracing them to science requirements; evaluation of spacecraft resources including data volume stored onboard, power/energy consumption, telecom (commanding/telemetry) requirements, and overall, working at the interface of science and engineering teams on the mission. All of these functions that were performed by the Mission Planning team on this proposal are discussed in this paper.

Prockter, Louise↗
NASA NTRSDate not supplied

Pterodactyl: 6-DOF Integration of Guidance and Control Algorithms in Genesis

The NASA-funded Pterodactyl project seeks to advance the current state-of-the-art for entry vehicles by developing novel guidance and control technologies for Deployable Entry Vehicles. This paper builds upon the Pterodactyl architecture that employed eight individually articulating flaps with two options for guidance, bank angle modulation with the Fully Numerical Predictor Corrector Entry Guidance (FNPEG) technique and angle of attack and sideslip modulation with FNPEG uncoupled range control. These, with a linear quadratic regulator controller, have previously been presented in separate 3-DOF trajectory simulations, one for translational motion and another for rotational dynamics. This work will show results for integrated 6-DOF simulations, leveraging recent advancements in trajectory simulation tools, namely the Julia-based Genesis package. Results show similar performance for both schemes when compared to the previously presented 3-DOF results once the controllers were adequately tuned. Angle of attack and sideslip modulation necessitated a controller designed at high dynamic pressure conditions, and bank angle modulation necessitated a controller designed at lower dynamic pressure conditions. Notably, angle of attack and sideslip modulation could not achieve the parachute deploy point target Mach number of 2, when only tuning the controller gains, thus future work will be needed to tune guidance specific parameters to achieve acceptable range targeting and guidance command tracking.

DEV↗
DOE OSTI2026

Jahn–Teller distortion controls electron transfer in photoexcited Cu( I ) donor–acceptor systems

The Jahn–Teller distortion (JTD) is a defining structural response to electronic excitation in Cu( I )-based transition metal complexes, yet its role in photoinduced electron transfer (PET) remains largely unexplored. Here, we demonstrate that the JTD governs charge separation (CS) through a vibronically controlled conical intersection in heteroleptic Cu( I ) bisphenanthroline–naphthalene diimide (CuHETPHEN-NDI) donor–acceptor dyads. Using 20-fs broadband transient absorption spectroscopy combined with coherent vibrational wavepacket (CVWP) analysis and quantum chemical calculations, we directly track nuclear motions that steer the system from the metal-to-ligand charge-transfer ( 1 MLCT) state to the CS state. Steric bulkiness of the pendant groups at the 2,9-positions of the phenanthroline ligand systematically slows both JTD and CS. Short-time Fourier transformation and Fourier filtering analyses identify two key vibrational signatures: a low-frequency breathing mode (∼100 cm −1 ) via a bond distance change between Cu and ligated Ns (Cu–N) that modulates the NDI anion absorption and acts as a vibronic coupling coordinate, and a higher-frequency mode (∼313 cm −1 ) that evolves along the PET trajectory. Normal mode analysis and potential energy surface calculations show that the JTD brings the 1 MLCT and CS states into degeneracy, while the Cu–N breathing motion dynamically modulates donor–acceptor electronic coupling to enable ultrafast nonadiabatic electron transfer. Steric hindrance exerted by the groups at the 2,9 positions of the phenanthroline ligands suppresses this vibronic coupling, leading to faster CVWP decoherence for the 313 cm −1 mode and slower CS. These findings unravel JTD-controlled vibronic coupling at conical intersection as a governing factor for CS and provide insight into designing Cu-based photosensitizers by harnessing structural dynamics to control PET.

Kim, Pyosang [Argonne National Laboratory (ANL), A↗