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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Radial Steering Displacement Method to Measure Dispersion

The measurement of the dispersion function in a transfer line plays the crucial role for the development of an accurate optics model for the beam tracking simulation. In this technical note, we describe an experimental method to measure the dispersion value at multi-wire location MW063 in the NASA Space Radiation Laboratory (NSRL) transfer line. Finally, we use our MADX model to calculate the dispersion function at the same multi-wire location. The ultimate goal of this measurement and calculation is to understand the right value of dispersion function and the beam size (emittance) at the entrance of NSRL beam line.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds

Perylenediimide molecules constitute a family of chromophores that undergo singlet fission, a process in which an excited singlet state converts into lower energy triplets on two neighboring molecules, potentially increasing the efficiency of organic solar cells. Here, the nonorthogonal configuration interaction method is applied to study the effect of the different crystal packing of various perylenediimide derivatives on the relative energies of the singlet and triplet states, the intermolecular electronic couplings, and the relative rates for singlet fission. The analysis of the wave functions and electronic couplings reveals that charge transfer states play an important role in the singlet fission mechanism. Dimer conformations where the PDI molecules are at large displacements along the long axis and short on the short axis are posed as the most favorable for singlet fission. The role of the substituent at the imide group has been inspected concluding that, although it has no effect in the energies, for some conformations it significantly influences the electronic couplings, and therefore, replacing this substituent with hydrogen may introduce artifacts in the computational modeling of the PDI molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Direct measurement and calculation of rubber bulk modulus by piston-cylinder method using conventional mechanical testing equipment

This article describes a method to directly measure the bulk modulus of rubber using a piston-cylinder type apparatus. The function of the testing apparatus is to reliably transfer load to the water inside the vessel and allow for the accurate and continuous measurement of volumetric displacement as the contents are compressed. During the test, load is applied to a piston-cylinder containing the rubber test sample and water using a conventional mechanical testing load frame. Load and the travel of the piston are recorded by a load cell and extensometer, respectfully. A brass or stainless steel plug of the same dimensions as the test sample is tested as a control sample to isolate the compliance of the system, including the compressibility of water and compliance of the piston-cylinder. The results from this control test are used to disincorporate the compliance of the system from the sample test results. Load-linear displacement data are mathematically converted to pressure-volumetric displacement data, from which bulk modulus is calculated. The test apparatus and method are validated using the known bulk modulus of water. Finally, the bulk modulus for two similar rubbers is evaluated. The validity of the results and limitations of the device are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Attosecond Probing of Coherent Vibrational Dynamics in CBr 4

A coherent vibrational wavepacket is launched and manipulated in the symmetric stretch (a1) mode of CBr 4 , by impulsive stimulated Raman scattering (ISRS) from nonresonant 400 nm laser pump pulses with various peak intensities on the order of tens of 10 12 W/cm 2 . Extreme ultraviolet (XUV) attosecond transient absorption spectroscopy (ATAS) records the wavepacket dynamics as temporal oscillations in XUV absorption energy at the bromine M 4,5 3d 3/2,5/2 edges around 70 eV. The results are augmented by nuclear timedependent Schrödinger equation simulations. Slopes of the (Br 3d 3/2,5/2 ) –1 10a 1 * core-excited state potential energy surface (PES) along the a 1 mode are calculated to be –9.4 eV/Å from restricted open-shell Kohn–Sham calculations. Using analytical relations derived for the small-displacement limit and the calculated slopes of the core-excited state PES, a deeper insight into the vibrational dynamics is obtained by retrieving the experimental excursion amplitude of the vibrational wavepacket and the amount of population transferred to the vibrational first-excited state as a function of pump-pulse peak intensity. Experimentally, the results show that XUV ATAS is capable of resolving oscillations in the XUV absorption energy on the order of a few to tens of meV with tens of femtosecond time precision. This corresponds to change in C–Br bond length on the order of 10 –4 to 10 –3 Å. The results and the analytic relationships offer a clear physical picture, on multiple levels of understanding, of how the pump-pulse peak intensity controls the vibrational dynamics launched by nonresonant ISRS in the small-displacement limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Supervised Learning-Based Spatial Position Estimation with Vertical Displacement for Hovering UAV Wireless Power Transfer

This study presents a supervised learning-based spatial position estimation approach for wireless power transfer (WPT) systems supporting hovering unmanned aerial vehicle (UAV) charging. Unlike stationary charging scenarios, hovering UAVs introduce continuous lateral misalignment and vertical displacement, leading to variations in magnetic coupling and reduced power transfer efficiency. To address this challenge, the proposed method estimates the relative spatial position of the receiver coil using only electrical measurements obtained at the secondary side. A supervised learning model is trained to map output voltage and current features to spatial coordinates, enabling position awareness without requiring external sensors, vision systems, or communication links. The sensing functionality is inherently integrated into the WPT system, allowing simultaneous power transfer and localization through the same magnetic interface. Experimental validation is conducted on a laboratory-scale prototype under varying lateral offsets and air-gap conditions. In addition, spline-based interpolation is employed to increase spatial data density for training. The results demonstrate that the proposed framework can capture spatial variations associated with both lateral and vertical displacement, providing reliable position estimation under hovering conditions. This work establishes a hardware-efficient, sensorless solution for UAV wireless charging and serves as a baseline for advanced data-driven position estimation methods in dynamic WPT systems.

Asa, Erdem [ORNL] (ORCID:0000000190884812)↗
DOE OSTI2023

Structural basis for DNA proofreading

DNA polymerase (DNAP) can correct errors in DNA during replication by proofreading, a process critical for cell viability. However, the mechanism by which an erroneously incorporated base translocates from the polymerase to the exonuclease site and the corrected DNA terminus returns has remained elusive. Here, we present an ensemble of nine high-resolution structures representing human mitochondrial DNA polymerase Gamma, Polγ, captured during consecutive proofreading steps. The structures reveal key events, including mismatched base recognition, its dissociation from the polymerase site, forward translocation of DNAP, alterations in DNA trajectory, repositioning and refolding of elements for primer separation, DNAP backtracking, and displacement of the mismatched base into the exonuclease site. Altogether, our findings suggest a conserved ‘bolt-action’ mechanism of proofreading based on iterative cycles of DNAP translocation without dissociation from the DNA, facilitating primer transfer between catalytic sites. Functional assays and mutagenesis corroborate this mechanism, connecting pathogenic mutations to crucial structural elements in proofreading steps.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Tuning Active Site Flexibility by Defect Engineering of Graphene Ribbon Edge‐hosted Fe−N 3 Sites

Abstract Nitrogen‐doped, carbon‐supported transition metal catalysts are excellent for several reactions. Structural engineering of M−N x sites to boost catalytic activity is rarely studied. Here, we demonstrate that the structural flexibility of Fe−N 3 site is vital for tuning the electronic structure of Fe atoms and regulating the catalytic transfer hydrogenation (CTH) activity. By introducing carbon defects, we construct Fe−N 3 sites with varying Fe−N bond lengths distinguishable by X‐ray absorption spectroscopy. We investigate the CTH activity by density‐functional theory and microkinetic calculations and reveal that the vertical displacement of the Fe atom out of the plane of the support, induced by the Fe−N 3 distortion, raises the Fe orbital and strengthens binding. We propose that the activity is controlled by the relaxation of the reconstructed site, which is further affected by Fe−N bond length, an excellent activity descriptor. We elucidate the origin of the CTH activity and principles for high‐performing Fe−N−C catalysts by defect engineering.

Yang, Piaoping↗
DOE OSTI2023

Tuning Active Site Flexibility by Defect Engineering of Graphene Ribbon Edge–hosted Fe–N3 Sites

Nitrogen-doped, carbon-supported transition metal catalysts are excellent for several reactions. Structural engineering of metal-Nx sites to boost catalytic activity is rarely studied. Here, we demonstrate that the structural flexibility of Fe-N3 site is vital for tuning the electronic structure of Fe atoms and regulating the catalytic transfer hydrogenation (CTH) activity. By introducing carbon defects, we construct Fe-N3 sites with varying Fe-N bond lengths distinguishable by X-ray absorption spectroscopy. We investigate the CTH activity by density functional theory and microkinetic calculations and reveal that the vertical displacement of the Fe atom out of the plane of the support, induced by the Fe-N3 distortion, raises the Fe [[EQUATION]]orbital and strengthens binding. We propose that the activity is controlled by the relaxation of the reconstructed site, which is further affected by Fe-N bond length, an excellent activity descriptor. Furthermore, we elucidate the origin of the CTH activity and principles for high-performing Fe-N-C catalysts by defect engineering.

09 BIOMASS FUELS↗
DOE OSTI2023

In situ measurements of non-equilibrium positron state defects during He irradiation in Si

Radiation-induced property changes in materials originate from the energy transfer from an incoming particle to the existing lattice, displacing atoms. The displaced atoms can cause the formation of extended defects including dislocation loops, voids, or precipitates. The non-equilibrium defects created during damage events determine the extent of these larger defects and are a function of dose rate, material, and temperature. However, these defects are transient and can only be probed indirectly. Herein, we present direct experimental measurements and evidence of irradiated non-equilibrium vacancy formation, where in situ positron annihilation spectroscopy was used to prove the generation of non-equilibrium defects in silicon.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions

We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the niobium-tantalum-vanadium (Nb-Ta-V) chemical space. We start by training the GNN model only on DFT data that describes refractory binary alloys niobium-tantalum (Nb-Ta), niobium-vanadium (Nb-V), and tantalum-vanadium (Ta-V) to predict formation enthalpy and root mean squared displacement. Once trained, the GNN predictions are tested on DFT data describing refractory ternary alloys Nb-Ta-V. While, unsurprisingly, direct transferability from binary to ternary is not sufficiently accurate, augmenting the training with only 1% of the available ternary data (uniformly distributed across the entire range of chemical compositions) improves significantly the quality of the GNN predictions. For comparison, we assess the transferability in the opposite direction by training GNN models on ternary Nb-Ta-V data and making predictions on binaries Nb-Ta, Nb-V, and Ta-V, which exhibits notably higher predictive errors. The proposed methodology, which favors transferability from lower-component to higher-component alloys, offers an efficient path towards avoiding the curse of dimensionality incurred when collecting DFT data for discovery and design of multi-component disordered alloys.

Density functional theory calculations↗
DOE OSTI2025

The role of Tyr34 in proton coupled electron transfer and product inhibition of manganese superoxide dismutase

Human manganese superoxide dismutase (MnSOD) plays a crucial role in controlling levels of reactive oxygen species (ROS) by converting superoxide (O$^{•–}_{2}$) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). A key catalytic residue, Tyr34, determines the activity of human MnSOD and also becomes post-translationally inactivated by nitration in various diseases associated with mitochondrial dysfunction. Tyr34 has an unusual pK a due to its proximity to the Mn metal and undergoes cyclic deprotonation and protonation events to promote the electron transfers of MnSOD. Neutron diffraction, X-ray spectroscopy, and quantum chemistry calculations in oxidized, reduced and product inhibited enzymatic states shed light on the role of Tyr34 in MnSOD catalysis. The data identify the contributions of Tyr34 in MnSOD activity that support mitochondrial function and give a thorough characterization of how a single tyrosine modulates PCET catalysis. Product inhibition occurs by an associative displacement mechanism.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Air Carbon for Algae Production (AirCAP) – Expanding algae resource potential via direct (in-pond) air-CO2 capture.

Microalgae biofuel production potential in the United States is constrained by a lack of suitable cultivation locations within a close proximity to CO2 point-sources. Initial estimates suggest that removing the requirement of a concentrated CO2 source expands resource potential ten-fold, allowing the projection of production levels that approach levels of current U.S. diesel consumption. Decoupling cultivation locations from concentrated CO2 point-sources requires direct capture of air-CO2 into the pond bulk at a rate sufficient to meet maximum expected carbon assimilation rates (10 g C/m2-day and higher). Enhancement of the ingassing rate via chemical reaction, the direct reaction of dissolved CO2 with hydroxide ions, has been proposed as a mechanism to increase the ingassing rate of air-CO2. The central objectives of this project are to validate whether chemically enhanced air-CO2 ingassing rates in large raceway ponds can meet or exceed the level required to support high levels of algae productivity, then subsequently identify alkaliphilic strains able to withstand such conditions while maintaining a biomass productivity that enables process economics. Full scale ponds (~1 acre, unlined) will be used to validate ingassing rates as a function of pH expected at scale in a series of abiotic experiments. To date, mass-transfer dynamics have been characterized in ponds ranging from 1 to 1,000 m2. Initial results will be presented describing the mass transfer coefficient in 1-acre (~4,000 m2), unlined ponds. The maximum expected carbon ingassing rate will be measured during ingassing trials, in which pond pH is displaced from equilibrium via the addition of a strong base, with the subsequent decrease in pH (and increase in dissolved inorganic carbon) corresponding to the air-CO2 absorption rate. A mass-transfer model, validated with experimental results, will be used to project ingassing rates expected at pond scales (10 acres) required for production of commodity chemicals.

09 BIOMASS FUELS↗
DOE OSTI2026

Mechanism of Tyrosine-Driven Deprotonation in Photosystem II Revealed by Multiscale Simulations

Photosystem II (PSII) drives light-induced water oxidation via stepwise redox transitions of its oxygen-evolving complex (OEC), a Mn 4 Ca cluster advancing through five intermediate S-states (S 0 –S 4 ). The S 2 → S 3 transition involves a redox event in which a Mn ion donates an electron to the redox-active tyrosine YZ, coupled to deprotonation of an OEC-bound water ligand─yet the underlying coupling mechanism remains unresolved. Time-resolved serial femtosecond crystallography (TR-SFX) has revealed transient electron density shifts near the redox-active tyrosine Y Z , interpreted as sequential oxidation and reduction, with reduction initiating ∼1 μs after excitation and substantially progressed by 30 μs. However, this interpretation conflicts with kinetics from photothermal beam deflection (PBD), time-resolved X-ray absorption spectroscopy (TR-XAS), and electron paramagnetic resonance (EPR), which place electron transfer at 190–400 μs and proton transfer around 30 μs. Here, we reconcile these discrepancies using quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) simulations. We show that oxidation of P680 and Y Z breaks the symmetry of the nearby hydrogen bonds involving water molecule W4, displacing Y Z and replicating the TR-SFX features of Y Z and Q165 observed at 1 μs. This local perturbation propagates through a hydrogen-bond network, transmitting the electrostatic signal from Y Z to the E65-E312 dyad and triggering redox-coupled deprotonation via the Cl1 channel. By 30 μs, the hydrogen-bond symmetry is restored through deprotonation of W2 (or alternatively W1), reproducing the disappearance of TR-SFX density differences around Y Z and Q165 without requiring Y Z reduction. Our proposed mechanism also gives molecular insights into the O6* density, assigning it to water reorganization rather than a discrete Ca-bound hydroxide species. Here, our results reveal a detailed atomistic mechanism linking Y Z oxidation to long-range proton release and suggest a functional role for the nearby Cl – ion in proton transfer. More broadly, this study underscores the importance of hydrogen-bond dynamics in mediating redox-driven proton transport and demonstrates how integrative simulations can resolve mechanistic ambiguities.

Deprotonation↗
DOE OSTI2024

Mechanical properties of freestanding few-layer graphene/boron nitride/polymer heterostacks investigated with local and non-local techniques

van der Waals two-dimensional materials and heterostructures combined with polymer films continue to attract research attention to elucidate their functionality and potential applications. This study presents the fabrication and mechanical testing of 2D material heterostacks, consisting of few-layer boron nitride and graphene heterostructures synthesized via chemical vapor deposition, capped with a polymethyl methacrylate layer and suspended across ∼200 μm wide trenches using a combined wet–dry transfer method. The mechanical characterization of the heterostacks was performed using two independent approaches: (a) non-local testing with a custom-built tensile testing platform and (b) local load–displacement testing employing atomic force microscopy probes, complemented by finite element simulations. Both approaches provided new results, which are in good agreement with each other. Overall, our findings offer new insights into a combined load capacity in complex multi-material two-dimensional systems, and can contribute to advancing micro and nano-scale device designs and implementations.

Lespasio, Marcus↗
DOE OSTI2026

Ultrafast heat transfer in single palladium nanocrystals seen with an X-ray free-electron laser

We report transient highly strained structural states in individual palladium (Pd) nanocrystals, electronically heated using an optical laser, which precede their uniform thermal expansion. Using an X-ray free-electron laser probe, the evolution of individual 111 Bragg peaks is measured as a function of delay time at various laser fluences. Above a laser fluence threshold at a sufficient pump-probe delay, the Bragg peak splits into multiple peaks, indicating heterogeneous strain, before returning to a single peak, corresponding to even heat distribution throughout the lattice expanded crystal. Our findings are supported by a lattice displacement and strain model of a single nanocrystal at different delay times, which agrees with the experimental data. Our observations have implications for understanding femtosecond laser interactions with metals and the potential photo-catalytic performance of Pd.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules

In this work we revisit the photodynamics of tetracyanoethylene-hexamethylbenzene (TCNE- HMB), the molecular complex studied by Hochstrasser et al. [J. Chem. Phys. 100, 4797–4810, 1994] that has long challenged the applicability of Marcus’s theory of elec- tron transfer for predicting photochemical reactions. Using a novel black-box electronic structure algorithm (time-dependent density functional theory with one double, TD- DFT-1D) to efficiently run molecular dynamics that can treat charge recombination, we run ab initio surface hopping molecular dynamics and confirm that, for a polar solvent, charge recombination rates can be incredibly fast (indeed faster than the sol- vent relaxation time); for non-polar solvents, the rate is much slower. We demonstrate that, although Marcus theory cannot be directly applied, these nonequilibrium (and sometimes incredibly fast) photoexcited dynamics can be effectively explained within a two-state model without any evidence of a transition through a conical intersection. Most importantly, for this paradigmatic model system, we are able to identify two nuclear coordinates of interest (rather than the single coordinate predicted by Marcus or a full set of internal quantum modes studied by Bixon and Jortner): the solvent relaxation in the first shell (that strongly modulates the energies of the charge trans- fer state and differentiates time scales for relaxation) and a nuclear displacement in the TCNE-HMB complex arising from a handful of vibrations that induces non-Born Oppenheimer motion and eventually facilitates an abrupt electronic transition to the ground state. Altogether, these findings suggest a tractable generalization of Marcus theory for future simulations of photochemistry with non-innocent solvent environ- ments in the spirit of a Hamiltonian suggested by Stuchebrukhov (J. Chem. Phys. 107, 3821, 1997).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

University of Miami G-band Vapor Radiometer Calibration (UMGVR_CAL) Field Campaign Report

Cold-air outbreak (CAO) clouds in the Arctic are commonly mixed-phase (MP); however, the partitioning of the amount of ice and water in CAO clouds and precipitation is not always well observed. Understanding how cloud phases partition as a function of cloud life cycle is important for predicting snowfall rates, convective life cycle, and intensity at weather timescales. The partitioning into liquid versus ice also has radiative impacts that are consequential for climate. These concerns motivated the incorporation of an airborne G-band vapor radiometer (GVR) into an National Science Foundation-supported aircraft campaign named the Cold Air outbreak Experiment in the Sub-Arctic Region (CAESAR). The GVR is an upward-pointing passive microwave radiometer using four frequencies centered around the 183.31 GHz water vapor absorption line, displaced by +- 1, 3, 7, and 14 GHz. For context, The U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) user facility operates a surface-based GVR at its North Slope of Alaska (NSA) site. The same GVR has been used previously for a field campaign in the southeast Pacific, where an offset was noticed between brightness temperatures (Tbs) measured under clear skies compared to those calculated from a radiative transfer model. To account for any calibration offsets to the Tbs, a request was made to DOE to allow the GVR to operate at ARM’s Southern Great Plains (SGP) observatory and enable comparisons between its measurements and those available at SGP. This request was granted, titled ‘UMGVR_CAL’, short for ‘UMGVR_Calibration’. From October 30 to November 10, 2023, the GVR was deployed to the ARM SGP site to take advantage of their regular, nearby radiosonde launches under clear-sky conditions. The latter were determined using the SGP total sky imagery data. The GVR brightness temperatures in these clear-sky conditions were compared to those calculated by a radiative transfer code (PAMTRA) based on the SGP radiosondes. During the campaign, four suitable clear-sky episodes could be used for the GVR calibration. While few in number, these proved to be enough to satisfy our goal.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Geomechanical in situ testing of fault reactivation in argillite repositories

Abstract. Pressurization of natural faults as a result of repository-induced effects can lead to their reactivation and permeability generation in case such features are present near disposal tunnels. Potential driving forces for such pressurization are the temperature increase caused by heat-producing high-level radioactive waste and the generation of hydrogen and other gases due to corrosion of engineered materials. We are primarily concerned about pressurization and fault activation in host rocks and faults that have very low natural permeability for pore pressure increases to dissipate, such as the argillite rocks currently investigated in Switzerland, France and other countries. This presentation discusses a series of in situ experiments of fault activation by fluid injection conducted in the argillite rock (Opalinus clay) at the Mont Terri underground research laboratory in Switzerland. A multi-model monitoring test bed was installed at Mont Terri that includes distributed fiber optics for strain, temperature, and acoustics; local fault pore pressure and three-dimensional displacement sensors; active seismic imaging; and passive seismic monitoring. The fault experiments (and their subsequent analysis via hydromechanical modeling) provide a new fundamental understanding of the coupling between pore pressure, fault deformation and permeability generation as a function of time and allow exploring how seismic and aseismic events may impact the integrity of faulted argillite host rock. Our experimental observations demonstrate that significant flow (and transport) can occur along the initially impermeable argillite fault when rupture is activated. However, the fault permeability decreases to almost its pre-activation value when fluid injection ceases and fluid pressure drops. Dilatant slip on the fault plane alone does not explain the observed increase in fault permeability; pressure-induced fault opening also plays a role, favored by the softness of the shale along with the fact that the structure of the fault zone prevents fluids from diffusing into the adjacent damage zone. Rupture initiation and permeability generation is initially aseismic, associated only with an increase in noise level and emerging tremors. Micro-earthquakes are initiated later in the experiments and typically occur away from the fluid-pressurized area. Hydromechanical models show that stress transferred from the initial aseismic deformation can build up to stress criticality and later induce seismic rupture. After presenting the experimental results, we will close the presentation with an outlook to future experimental campaigns using the fault test bed at Mont Terri. We are currently planning a controlled thermal stimulation of the fault, where instead of fluid injection as a trigger mechanism we will heat up the nearby rock volume and measure potential effects on fault stability. Lessons learned from our past and future experiments will help inform the safety assessment of geologic disposal in argillite host rock.

Birkholzer, Jens T.↗