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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multi-layered Energy Management Framework for Extreme Fast Charging Stations Considering Demand Charges, Battery Degradation, and Forecast Uncertainties

To achieve a cost-effective and expeditious charging experience for extreme fast charging station (XFCS) owners and electric vehicle (EV) users, the optimal operation of XFCS is crucial. It is however challenging to simultaneously manage the profit from energy arbitrage, the cost of demand charges, and the degradation of a battery energy storage system (BESS) under uncertainties. This paper, therefore, proposes a multi-layered multi-time scale energy flow management framework for an XFCS by considering long- and short-term forecast uncertainties, monthly demand charges reduction, and BESS life degradation. In the proposed approach, an upper scheduling layer (USL) ensures the overall operation economy and yields optimal scheduling of the energy resources on a rolling horizon basis, thereby considering the long-term forecast errors. A lower dispatch layer (LDL) takes the short-term forecast errors into account during the real-time operation of the XFCS. Per the latest research, monthly demand charges can be as high as 90% of the total monthly bills for EV fast charging stations; to this end, this paper takes the first attempt at the reduction of demand charges cost by considering the trade-off between the energy cost and monthly demand charges. Contrasting literature, this work allocates an energy reserve in the BESS stored energy to deal with the impact of short-term forecast errors on the optimized real-time operation of the XFCS. Moreover, degradation modeling considers the trade-off between short-term benefits and long-term BESS life degradation. As a result, case studies and a comparative analysis prove the efficacy of the proposed framework.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Revealing the Influence of Binding Motifs on Electron Transfer and Recombination Kinetics for CdSe Quantum Dots Functionalized with a Modified Viologen

Anchoring of molecules to the surfaces of semiconductor nanocrystals (NCs) presents an opportunity to leverage the precise synthetic tunability of molecular function and the remarkable light harvesting properties of NCs to drive photochemical reactions. However, charge transfer between the two species depends not only on the energy level alignments but also on the details of their binding interactions, which are difficult to probe. Here, in this work, we characterize the binding between CdSe quantum dots (QDs) and a new phosphonated derivative of the electron acceptor methyl viologen, designed to attach to the QD surface via the phosphonate group. We use isothermal titration calorimetry to probe the thermodynamics of the QD–molecule interaction and use the parameters determined therein to analyze transient absorption spectroscopy measurements of forward and back electron transfer from QDs to the viologen. We find that the ligand-like phosphonate binding leads to an electron-transfer rate constant that is 3 orders of magnitude smaller than that for the face-on binding of the bipyridine ring of methyl viologen. Back electron transfer is also significantly slower in the derivative. Interestingly, a minor fraction of the phosphonated derivative also binds in the face-on configuration, with similar forward and back electron transfer kinetics as methyl viologen. Numerical simulations show that the ligand-like binding will lead to significantly improved quantum yields of photocatalysis over a wide range of reaction rates. By independently characterizing binding thermodynamics and charge transfer kinetics, this work reveals how the complexities underlying electron transfer at the NC–molecule interface determine photocatalytic outcomes. This work also represents a step toward controlling forward and back electron transfer kinetics via rational molecular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Two pathways to understanding electron transfer in reaction centers from photosynthetic bacteria: A comparison of Rhodobacter sphaeroides and Rhodobacter capsulatus mutants

The rates, yields, mechanisms and directionality of electron transfer (ET) are explored in twelve pairs of Rhodobacter (R.) sphaeroides and R. capsulatus mutant RCs designed to defeat ET from the excited primary donor (P*) to the A-side cofactors and re-direct ET to the normally inactive mirror-image B-side cofactors. In general, the R. sphaeroides variants have larger P + H B - yields (up to similar to ~90%) than their R. capsulatus analogs (up to similar to ~60%), where H B is the B-side bacteriopheophytin. Substitution of Tyr for Phe at L-polypeptide position L181 near B B primarily increases the contribution of fast P* → P + B B - → P + H B - two-step ET, where B-B is the "bridging" B-side bacteriochlorophyll. The second step (similar to ~6-8 ps) is slower than the first (similar to ~3-4 ps), unlike A-side two-step ET (P* → P + B A - → P + H A - ) where the second step (similar to ~1 ps) is faster than the first (similar to ~3-4 ps) in the native RC. Substitutions near H B , at L185 (Leu, Trp or Arg) and at M-polypeptide site M133/131 (Thr, Val or Glu), strongly affect the contribution of slower (20-50 ps) P* → P + H B - one-step superexchange ET. Here, both ET mechanisms are effective in directing electrons "the wrong way" to H B and both compete with internal conversion of P* to the ground state (similar to ~200 ps) and ET to the A-side cofactors. Collectively, the work demonstrates cooperative amino-acid control of rates, yields and mechanisms of ET in bacterial RCs and how A- vs. B-side charge separation can be tuned in both species.

Charge Separation↗
DOE OSTI2023

Bottom-up synthesis of mesoscale nanomeshes of graphene nanoribbons on germanium

The synthesis of functional graphene nanostructures on Ge(001) provides an attractive route toward integrating graphene-based electronic devices onto complementary metal oxide semiconductor-compatible platforms. In this study, we leverage the phenomenon of the anisotropic growth of graphene nanoribbons from rationally placed graphene nanoseeds and their rotational self-alignment during chemical vapor deposition to synthesize mesoscale graphene nanomeshes over areas spanning several hundred square micrometers. Lithographically patterned nanoseeds are defined on a Ge(001) surface at pitches ranging from 50 to 100 nm, which serve as starting sites for subsequent nanoribbon growth. Rotational self-alignment of the nanoseeds followed by anisotropic growth kinetics causes the resulting nanoribbons to be oriented along each of the equivalent, orthogonal Ge < 110 > directions with equal probability. As the nanoribbons grow, they fuse, creating a continuous nanomesh. In contrast to nanomesh synthesis via top-down approaches, this technique yields nanomeshes with atomically faceted edges and covalently bonded junctions, which are important for maximizing charge transport properties. Additionally, we simulate the electrical characteristics of nanomeshes synthesized from different initial nanoseed-sizes, size-polydispersities, pitches, and device channel lengths to identify a parameter-space for acceptable on/off ratios and on-conductance in semiconductor electronics. The simulations show that decreasing seed diameter and pitch are critical to increasing nanomesh on/off ratio and on-conductance, respectively. With further refinements in lithography, nanomeshes obtained via seeded synthesis and anisotropic growth are likely to have superior electronic properties with tremendous potential in a multitude of applications, such as radio frequency communications, sensing, thin-film electronics, and plasmonics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Perspectives on Dye Sensitization of Nanocrystalline Mesoporous Thin Films

Recent advances in our mechanistic understanding of dye-sensitized electron transfer reactions occurring at metal oxide interfaces are described. These advances were enabled by the advent of mesoporous thin films, comprised of anatase TiO 2 nanocrystallites, that are amenable to spectroscopic and electrochemical characterization in unprecedented molecular-level detail. The metal-to-ligand charge transfer (MLCT) excited states of Ru polypyridyl compounds serve as the dye sensitizers. Excited-state injection often occurs on ultrafast time scales with yields that can be tuned from unity to near zero through modification of the sensitizer or the electrolyte composition. Transport of the injected electron and the oxidized sensitizer (hole hopping) are both operative in the composite mechanism for charge recombination between the injected electron and the oxidized sensitizer. Sensitizers that contain a pendant electron donor, as well as core/shell SnO 2 /TiO 2 nanostructures, often prolong the lifetime of the injected electron and provide fundamental insights into adiabatic and nonadiabatic electron transfer mechanisms. Regeneration of the oxidized sensitizer by iodide is enhanced through halogen bonding, orbital pathways, and ion pairing. A substantial ~10 MV cm –1 electric field is created by electron injection into TiO 2 nanocrystallites that induces ion migration, reports on the sensitizer dipole orientation, and (in some cases) reorients or flips the sensitizer. Dye-sensitized conductive oxides also promote long-lived charge separation with bias dependent kinetics that provide insights into the reorganization energies associated with electron and proton-coupled electron transfer in the electric double layer.

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

Ultrafast Proton-Coupled Electron Transfer Reactions at Unit Quantum Yield

Proton-coupled electron transfer (PCET) reactions mediate essential biological energy-conversion processes, yet dynamical experiments that distinguish concerted electron/proton motion from sequential electron-transfer/proton-transfer pathways are unprecedented on ultrafast time scales. Here we report a tightly coupled donor–spacer–acceptor assembly, NDI-Sp-PhOH/BI, that enables direct interrogation of light-triggered and ultrafast PCET dynamics. Photoexcitation of the naphthalene diimide chromophore drives charge separation forming NDI radical anion and benzimidazolium phenoxy radical (PhO●/BIH+) products with a 440 fs time constant, followed by thermal charge recombination on a 5 ps time scale. Transient visible/near-infrared and mid-infrared spectroscopies independently track electron and proton motion and reveal coincident formation and decay of the charge-separated PCET products, excluding detectable phenol radical cation or phenoxide intermediates expected for sequential electron transfer-proton transfer (ET-PT) pathways. Surface-hopping quasiclassical trajectory simulations demonstrate rapid proton relocation coupled to evolution from locally excited to charge-transfer states, congruent with a concerted mechanism. These combined spectroscopic and computational results establish NDI-Sp-PhOH/BI as an archetype for ultrafast, concerted PCET occurring with unit quantum yield; further, because this platform provides distinct electronic and vibrational spectroscopic handles in its ground, electronically excited, and charge-separated states, it provides new opportunities to characterize mechanistic crossover in biomimetic PCET systems.

10 SYNTHETIC FUELS↗
DOE OSTI2026

Evidence for Photoinduced Polaron Generation in a High Persistence Length Low Bandgap Conjugated Polymer in Solution

Using ultrafast time-resolved infrared (TRIR) spectroscopy, we studied the solution-phase excited-state structural evolution of an indacenodithiophene-co-benzothiadiazole polymer (C8-IDTBT). Following band gap excitation, the TRIR spectra reveal vibrational features that develop within 10 ps and decay over 4 ns. Using pulse radiolysis measurements, charge-modulation spectroscopy, and quantum-chemical calculations, the IR features are assigned to polaron pairs. Interestingly, these features appear on an evolving broad mid-IR electronic absorption background, with kinetics correlating with the formation and decay of the cationradical vibrational bands. A three-state kinetic model successfully reproduces the spectral evolution, revealing that the polaron and exciton populations exist in dynamic equilibrium on picosecond time scales, with time constants for exciton dissociation in the range of 3− 5 ps and polaron-to-exciton reformation between 20 and 100 ps, while both species decay to the ground state on much slower nanosecond time scales (∼1 ns), yielding a remarkably high polaron-generation efficiency, higher than 50%. These findings provide fundamental insights into intramolecular charge photogeneration mechanisms in conjugated polymers, demonstrating efficient bound-polaron formation in isolated polymer chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Photochemical and Photophysical Dynamics of the Aqueous Ferrate(VI) Ion

Ferrate(VI) has the potential to play a key role in future water supplies. Furthermore, its salts have been suggested as “green” alternatives to current advanced oxidation and disinfection methods in water treatment, especially when combined with ultraviolet light to stimulate generation of highly oxidizing Fe(V) and Fe(IV) species. However, the nature of these intermediates, the mechanisms by which they form, and their roles in downstream oxidation reactions remain unclear. Here, we use a combination of optical and X-ray transient absorption spectroscopies to study the formation, interconversion, and relaxation of several excited-state and metastable high-valent iron species following excitation of aqueous potassium ferrate(VI) by ultraviolet and visible light. Branching from the initially populated ligand-to-metal charge transfer state into independent photophysical and photochemical pathways occurs within tens of picoseconds, with the quantum yield for the generation of reactive Fe(V) species determined by relative rates of the competing intersystem crossing and reverse electron transfer processes. Relaxation of the metal-centered states then occurs within 4 ns, while the formation of metastable Fe(V) species occurs in several steps with time constants of 250 ps and 300 ns. Results here improve the mechanistic understanding of the formation and fate of Fe(V) and Fe(IV), which will accelerate the development of novel advanced oxidation processes for water treatment applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Multiplicity-dependent production of Σ(1385) ± and Ξ(1530) 0 in pp collisions at $\sqrt{s}$ = 13 TeV

The production yields of the Σ(1385) ± and Ξ(1530) 0 resonances are measured in pp collisions at $\sqrt{s}$ = 13 TeV with ALICE. The measurements are performed as a function of the charged-particle multiplicity $\langle$dN ch /dη$\rangle$, which is related to the energy density produced in the collision. The results include transverse momentum (p T ) distributions, p T - integrated yields, mean transverse momenta of Σ(1385) ± and Ξ(1530) 0 , as well as ratios of the p T - integrated resonance yields relative to yields of other hadron species. The Σ(1385) ± /π ± and Ξ(1530) 0 /π ± yield ratios are consistent with the trend of the enhancement of strangeness production from low to high multiplicity pp collisions, which was previously observed for strange and multi-strange baryons. The yield ratio between the measured resonances and the long-lived baryons with the same strangeness content exhibits a hint of a mild increasing trend at low multiplicity, despite too large uncertainties to exclude the flat behaviour. The results are compared with predictions from models such as EPOS-LHC and PYTHIA 8 with Rope shoving. The latter provides the best description of the multiplicity dependence of the Σ(1385) ± and Ξ(1530) 0 production in pp collisions at $\sqrt{s}$ = 13 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Progress toward differential cross-section measurements of coherent charged-pion production in charged-current muon neutrino interactions on argon with SBND

Coherent charged pion production in charged-current muon neutrino–nucleus interactions provides a clean experimental signature and enables an excellent estimate of the neutrino energy, making it particularly valuable for neutrino flux constraints and oscillation analyses in future long-baseline experiments. Despite its importance, theoretical modeling of this process remains challenging, especially in the low-energy region below 1 GeV and its dependence on the nuclear target. The Short-Baseline Near Detector (SBND) offers a unique opportunity to study coherent charged pion production using neutrinos in the few-hundred-MeV energy range from the Booster Neutrino Beam (BNB) interacting with an argon target (A = 40), with unprecedented statistics expected to yield approximately three thousand signal events in SBND’s BNB data with 3.5 x 10^20 protons on target. This analysis aims to achieve the first differential cross-section measurement of charged-current coherent charged pion production on argon, as well as the first measurement of this process using BNB neutrinos.

Oh, Sungbin [Fermilab]↗
DOE OSTI2026

Trihydrogen Formation on Gold Nanoparticles in Strong Laser Fields

The tri-hydrogen cation (H+ 3 ) plays a central role in proton-transfer chemistry, astrochemical pathways, and hydrogen plasma environments, acting as a key indicator of ultrafast proton rearrangement. Although H+ 3 formation is studied extensively in the gas phase, its surface-mediated generation and its sensitiv- ity to nanoparticle morphology remain largely unexplored. Gold nanoparticles (AuNPs), which can localize surface charge and sustain strong electric fields, offer an ideal platform to probe such nonequilibrium reaction pathways. Us- ing reaction nanoscopy, we spatially map H+ 3 production on AuNPs exposed to intense femtosecond laser fields. By comparing spherical and faceted nanopar- ticles, we demonstrate how morphology modulates charge density and governs reaction efficiency. We find that sharp features on faceted particles concen- trate charge more effectively, promoting molecular fragmentation and enabling proton rearrangement and migration that enhance H+ 3 yields. This work opens new directions for exploiting strong-field interactions at metal interfaces to drive nanoscale reactivity and photocatalysis.

Dagar, Ritika [SLAC National Accelerator Laborator↗
DOE OSTI2026

Synthesis of NiRu-Layered Double Hydroxide for Enhanced Oxygen Evolution Reaction

Nickel−ruthenium layered double hydroxide (NiRu-LDH) was synthesized by coprecipitation using formamide as both solvent and intercalant. The synthesis was performed at various temperatures to study the impact of temperature on electrochemical performance. Temperature plays a vital role in optimizing LDH synthesis to enhance oxygen evolution reaction (OER) efficiency. The optimal temperature yielded a well-defined morphology with balanced crystallinity, leading to more active sites and improved charge transfer. Electrochemical tests indicated that the NiRu-LDH sample prepared at 50 °C (NiRu-LDH-50) required only 280 mV overpotential versus the reversible hydrogen electrode to achieve 10 mA/cm 2 and exhibited a low Tafel slope of 52 mV/dec, demonstrating excellent catalytic kinetics. This study presents the synthesis of NiRu-LDH via coprecipitation and emphasizes how reaction temperature influences LDH structural properties and OER performance.

Catalysts↗
DOE OSTI2025

Hitting the Thermal Target for Leptophilic Dark Matter at Future Lepton Colliders

We study future lepton collider prospects for testing predictive models of leptophilic dark matter (DM) candidates with a thermal origin. We calculate experimental milestones for testing the parameter space compatible with freeze-out and the associated collider signals at past, present, and future facilities. This analysis places new limits on such models by leveraging the utility of lepton colliders. At 𝑒+⁢𝑒− machines, we make projections using precision 𝑍 -pole observables from 𝑒+⁢𝑒−→ℓ+⁢ℓ−+𝐸 signatures at large electron-positron collider and future projections for future circular collider (ee) in these channels. Additionally, a muon collider could also probe new thermal relic parameter space in this scenario via 𝜇+⁢𝜇−→𝑋+𝐸 , where 𝑋 is any easily identifiable standard model object. Collectively, these processes can probe much of the parameter space for which DM direct annihilation to ℓ+⁢ℓ− yields the observed relic density in Higgs-like models with mass-proportional couplings to charged leptons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Straight Line Geometric Path Lengths – Examples and Distributions

The straight line geometric path distribution of different shapes is a fundamental parameter of any a detector sensitive and in the presence of high energy charged particles such as galactic cosmic rays (GCRs). Knowledge of the straight line path distribution can yield first estimates of the expected energy distribution due to minimum ionizing particles. This predicted shape provides a valuable interpretation tool of spectra of particles that are unlikely to stop in a detector and may present a background or desired signal. These quantities have been calculated many times before including analytically, Coleman (1973), and even in Geant4 software, (Agostinelli, Allison et al. 2003, Santin, Ivanchenko et al. 2005). For this work we utilize the Rapid Adaptable Multi-threaded Particle and Radiation Transport (RAMPART) simulation framework and collect some common shapes all with the same volume to serve as a reference of path lengths and instructions manual for computing other shapes as desired.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Revealing the three-dimensional structure of microbunched plasma-wakefield-accelerated electron beams

Abstract Plasma wakefield accelerators use tabletop equipment to produce relativistic femtosecond electron bunches. Optical and X-ray diagnostics have established that their charge concentrates within a micrometre-sized volume, but its sub-micrometre internal distribution, which critically influences gain in free-electron lasers or particle yield in colliders, has proven elusive to characterize. Here, by simultaneously imaging different wavelengths of coherent optical transition radiation that a laser-wakefield-accelerated electron bunch generates when exiting a metal foil, we reveal the structure of the coherently radiating component of bunch charge. The key features of the images are shown to uniquely correlate with how plasma electrons injected into the wake: by a plasma-density discontinuity, by ionizing high- Z gas-target dopants or by uncontrolled laser–plasma dynamics. With additional input from the electron spectra, spatially averaged coherent optical transition radiation spectra and particle-in-cell simulations, we reconstruct coherent three-dimensional charge structures. The results demonstrate an essential metrology for next-generation compact X-ray free-electron lasers driven by plasma-based accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Charge Density Wave and Ferromagnetism in Intercalated CrSBr

In materials with 1D electronic bands, electron–electron interactions can produce intriguing quantum phenomena, including spin-charge separation and charge density waves (CDW). Most of these systems, however, are non-magnetic, motivating a search for anisotropic materials where the coupling of charge and spin may affect emergent quantum states. Here, in this study, chemical intercalation of the van der Waals magnetic semiconductor CrSBr yields Li 0.17(2) (tetrahydrofuran) 0.26(3) CrSBr, which possesses an electronically driven quasi-1D CDW with an onset temperature above room temperature. Concurrently, electron doping increases the magnetic ordering temperature from 132 to 200 K and switches its interlayer magnetic coupling from antiferromagnetic to ferromagnetic. The spin-polarized nature of the anisotropic bands that give rise to this CDW enforces an intrinsic coupling of charge and spin. The coexistence and interplay of ferromagnetism and charge modulation in this exfoliatable material provide a promising platform for studying tunable quantum phenomena across a range of temperatures and thicknesses.

2D magnets↗
DOE OSTI2024

Non-covalent planarizing interactions yield highly ordered and thermotropic liquid crystalline conjugated polymers

Controlling the multi-level assembly and morphological properties of conjugated polymers through structural manipulation has contributed significantly to the advancement of organic electronics. In this work, a redox active conjugated polymer, TPT–TT, composed of alternating 1,4-(2-thienyl)-2,5-dialkoxyphenylene (TPT) and thienothiophene (TT) units is reported with non-covalent intramolecular S⋯O and S⋯H–C interactions that induce controlled main-chain planarity and solid-state order. As confirmed by density functional theory (DFT) calculations, these intramolecular interactions influence the main chain conformation, promoting backbone planarization, while still allowing dihedral rotations at higher kinetic energies (higher temperature), and give rise to temperature-dependent aggregation properties. Thermotropic liquid crystalline (LC) behavior is confirmed by cross-polarized optical microscopy (CPOM) and closely correlated with multiple thermal transitions observed by differential scanning calorimetry (DSC). This LC behavior allows us to develop and utilize a thermal annealing treatment that results in thin films with notable long-range order, as shown by grazing-incidence X-ray diffraction (GIXD). Specifically, we identified a first LC phase, ranging from 218 °C to 107 °C, as a nematic phase featuring preferential face-on π–π stacking and edge-on lamellar stacking exhibiting a large extent of disorder and broad orientation distribution. A second LC phase is observed from 107 °C to 48 °C, as a smectic A phase featuring sharp, highly ordered out-of-plane lamellar stacking features and sharp tilted backbone stacking peaks, while the structure of a third LC phase with a transition at 48 °C remains unclear, but resembles that of the solid state at ambient temperature. Furthermore, the significance of thermal annealing is evident in the ∼3-fold enhancement of the electrical conductivity of ferric tosylate-doped annealed films reaching 55 S cm −1 . More importantly, thermally annealed TPT–TT films exhibit both a narrow distribution of charge-carrier mobilities (1.4 ± 0.1) × 10 −2 cm 2 V −1 s −1 along with a remarkable device yield of 100% in an organic field-effect transistor (OFET) configuration. This molecular design approach to obtain highly ordered conjugated polymers in the solid state affords a deeper understanding of how intramolecular interactions and repeat-unit symmetry impact liquid crystallinity, solution aggregation, solution to solid-state transformation, solid-state morphology, and ultimately device applications.

Chemistry↗