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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 109 records · Page 6

Photoinduced Electron-Transfer Distance Is Controlled by the Driving Force in Solid-State Organic Donor-Acceptor Systems

Understanding how short-range electron transfer generates photocurrent in organic solar cells and what photochemical driving force is needed to maximize efficiencies has been an immensely difficult problem. Here we show how these questions are intertwined: the driving force controls the average charge-transfer distance, skipping the shortest-range states in the optimal case. Using photoinduced absorption-detected magnetic resonance, we measure average charge-separation distances in dilute donor–acceptor blends as a function of driving force, and compare these with free charge yields measured by time-resolved microwave conductivity. We find that the largest driving forces show the shortest charge-separation distances, explaining their suppressed free-carrier generation. These results support a long-range electron-transfer model, wherein the driving force controls the initial delocalization of the electron–hole pair. The minimum driving force required for efficient charge separation (and minimal voltage losses) is ultimately set by the dielectric constant of the material.

14 SOLAR ENERGY↗

Heat and momentum transfer model studies applicable to once-through, forced convection potassium boiling

A number of heat transfer and fluid flow mechanisms that control once-through, forced convection potassium boiling are studied analytically. The topics discussed are: (1) flow through tubes containing helical wire inserts, (2) motion of droplets entrained in vapor flow, (3) liquid phase distribution in boilers, (4) temperature distributions in boiler tube walls, (5) mechanisms of heat transfer regime change, and (6) heat transfer in boiler tubes. Whenever possible, comparisons of predicted and actual performances are made. The model work presented aids in the prediction of operating characteristics of actual boilers.

Sabin, C. M.↗

Directional dependency of electronic stopping in nickel, projectile’s excited charge state and momentum transfer

Abstract We studied the directional dependency of electronic stopping power of swift light ions in nickel using real-time time-dependent density functional theory. We report a variation of electronic stopping for moving ions as the projectile probes different electronic densities of the host material. These results show that while the predicted magnitude stays in reasonable agreement with experiment, for $$v > 2$$ v > 2 . a.u. simulating only low index crystallographic directions is not enough to sample the experimental average values. The ab initio simulations give us access to microscopic quantities, such as non-adiabatic forces, momentum transfer and transient excited state charges of the projectile and host ions, which are not available through other methods. We report these quantities for the first time.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Proton-Coupled Defects Impact O–H Bond Dissociation Free Energies on Metal Oxide Surfaces

Proton-coupled electron transfer (PCET) reactions on metal oxides require coupling between proton transfer at the solid-liquid interface and electron transfer involving defects at or near the band edge. Herein, hybrid functional periodic density functional theory is used to elucidate the impact of proton-coupled defects on the bond dissociation free energies (BDFEs) of O-H bonds on anatase TiO 2 surfaces. These O-H BDFEs are directly related to interfacial PCET thermochemistry. Comparison between geometrically similar O-H bonds associated with different defect types, namely conduction d-band electrons or valence p-band holes, reveals that the BDFEs differ by ~81 kcal/mol (3.50 eV), comparable to the wide TiO 2 band gap. These differences are shown to be determined primarily by differences in electron transfer driving forces, which are analyzed by using band energies and inner-sphere reorganization energies within a Marcus theory framework. Furthermore, these fundamental insights about the impact of proton-coupled defects on PCET thermochemistry at semiconductor surfaces have broad implications for electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Acoustic Pump

Pump uses acoustic-radiation forces. Momentum transferred from sound waves to sound-propagating material in way resulting in net pumping action on material. Acoustic pump is solid-state pump. Requires no moving parts, entirely miniaturized, and does not invade pumped environment. Silent, with no conventional vibration. Used as pump for liquid, suspension, gas, or any other medium interacting with radiation pressure. Also used where solid-state pump needed for reliability and controllability. In microgravity environment, device offers unusual control for low flow rates. For medical or other applications in which contamination cannot be allowed, offers noninvasive pumping force.

Heyman, Joseph S.↗

Deciphering Charge Transfer Processes in Transition Metal Complexes from the Perspective of Ultrafast Electronic and Nuclear Motions

Chemical transformations in charge transfer states result from the interplay between electronic dynamics and nuclear reorganization along excited-state trajectories. Here, in this study, we investigate the ultrafast structural dynamics following photoinduced electron transfer from the metal-metal-to-ligand charge transfer state of an electron donor, a Pt dimer complex, to a covalently linked electron acceptor group using ultrafast time-resolved wide-angle X-ray scattering and optical transient absorption spectroscopy methods to disentangle the interdependence of the excited-state electronic and nuclear dynamics. Following photoexcitation, Pt-Pt bond formation and contraction takes up to 1 ps, much slower than the corresponding process in analogous complexes without electron acceptor groups. Because the Pt-Pt distance change is slow with respect to excited-state electron transfer, it can affect the rate of electron transfer. These results have potential impacts on controlling electron transfer rates via structural alterations to the electron donor group, tuning the charge transfer driving force.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NSTXU Diagnostic Disruption Dynamic Loading Represented by Response Spectra

This article presents the results of transient dynamic simulations of loads due to disruption eddy currents on the NSTXU vacuum vessel. Dynamic loading at diagnostic mounting locations is expressed as response spectra derived from the time history results of the dynamic structural simulations of a variety of disruption scenarios. The disruption simulations draw on a history of the project assessments of worst case disruptions for specific components. Major efforts to assess disruption loading have included the vacuum vessel which is the major structural support for the machine, as well as the passive plates (PPs), high harmonic fast wave (HHFW) antenna, and centerstack casing. Each one of these efforts included transient electromagnetic simulations producing time-dependent eddy current Lorentz loads (and in some cases halo loads) which then were applied to time-dependent structural dynamic analyses intended to obtain the proper dynamic amplification factors. In some instances, the EM model and structural model were identical allowing direct transfer of EM forces to the structural model. In other cases, the EM and structural model were not identical and the vector potential (VP) transfer method was used. The results files from these analyses were available (or re-run) to post process in ANSYS Classic time history postprocessor. In conclusion, the ANSYS command is used to create response spectra from time history data at desired points on the vessel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Self-aligning swaging punch and method for swaging

A self-aligning swaging punch is provided for adjoining together a pin and a workpiece having a pinhole. The swaging punch comprises a shaft and a tip having an open-ended cavity. The shaft transfers an axial force from a press or hammer to the tip. The tip transfers the axial force from the shaft to a top surface of the workpiece near the pinhole. The tip may be spherical in shape for evenly deforming the workpiece near the upper edge of the pinhole. The open-ended cavity receives the pin therein and allows the pin to extend at least partially into the open-ended cavity while the tip contacts the workpiece. The open-ended cavity also ensures that the swaging punch is aligned with the pinhole and perpendicular to the surface of the workpiece when the pin is inserted into the pinhole such that the workpiece evenly deforms and presses against the pin.

42 ENGINEERING↗

QXF Cold Mass Friction Test

The purpose of this test is to determine the longitudinal force on the stainless steel shell that is required to break the friction between the stainless steel shell and the aluminum shell underneath. This is achieved by suspending the short magnet between two backing plates on the eight grade 8 threaded rods which replace the 8 stainless steel toke tie rods in the magnet assembly. Eight hydraulic cylinders are mounted to each backing plate. Six, 22" sections of the stainless steel shell are welded in place on the magnet, each of which has a slightly different developed length, starting from the baseline design, and becoming progressively looser. A pushing flange is mounted to the stainless steel shells via small tack welds. Four load cells are then attached to the flange at designated points, while additional tooling is attached to each of the cylinders to facilitate the transfer of force from the cylinders to the stainless steel shell During the test, the cylinders will be slowly energized to no more than 7000 psi, with a resultant, longitudinal force on the flange of no more than 125,400 lbf. For each set of shells, the test ends when the load cell monitoring software detects a sharp decrease in force. This will indicate that the friction has broken. The cullenders will then be de-energized and the cycle will repeat for the next test. Welding operations outlined in the procedure (US-HiLumi-doc-4200) are outside the scope of the HA as the work is occurring under a previously-issued burn permit by qualified welders.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

In situ Stress Monitoring Reveals Tension and Wrinkling Evolutions during Halide Perovskite Film Formation

Metal halide perovskites (MHPs) are promising candidates for next-generation thin film photovoltaics and high-performance tandems. Solution-processed MHP films are susceptible to residual stress that can induce undesirable surface wrinkles. However, the origins and evolution of stress during solution processing remain elusive. Here, in this work, we utilize multimodal in situ characterizations, including substrate curvature, reflectance, absorbance, and photoluminescence, to monitor stress and morphology evolution during MHP film formation. A film formation model emerges, consisting of a perovskite top crust on a semirigid sol with the ability to transfer mechanical forces. The phase transformation induces tension in the MHP crust, while shrinkage of the sol causes additional compression and surface wrinkles. Wrinkle-free films are formed through dynamically balancing forces between the crust and the sol. This study provides a powerful toolkit for the fast-growing area of stress engineering in MHP photovoltaics to achieve dynamic control of film stress and surface morphology.

36 MATERIALS SCIENCE↗