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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Measuring Vibronic Coupling and Ultrafast Charge Delocalization on Nanocrystal Surfaces Using Ligand-Specific Vibrational Probes

The primary goal of this proposal was to measure and quantify how vibronic ligand-exciton interactions at the inorganic-organic interface of semiconductor nanocrystals (NCs) govern femtosecond non-radiative relaxation and charge delocalization mechanisms as a function of nanocrystal and ligand structures – including NC size, shape, and ligand identity. Molecular-scale chemical and physical properties and interactions of surface ligands dictate nanocrystal exciton dynamics on the femto-to-microsecond timescales. Improvements in synthesis, experimental, and theoretical characterizations have enhanced our understanding of NC photophysics. However, quantitative descriptions of complex ligand-exciton interactions at the NC surface have remained elusive, which limits elucidation of relaxation mechanisms that determine overall carrier transfer dynamics at the exciton-ligand interface. Thus, the central motivation for this proposal was to fill a significant knowledge gap for judicious selection of ligand-functionalized nanocrystals for targeted isolation and capture of charge carriers to drive selective organic photocatalytic transformations in NC photocatalysts and NC-assembled photonic materials. Our unique two-pronged experimental approach combining nanocrystal synthesis and ligand-specific nonlinear spectroscopy has resulted in (i) four peer-reviewed publications; (ii) 12+ invited and contributed posters and talks at national and international scientific meetings and seminars, (iii) two completed PhD theses, (iv) training of two postdoctoral researchers, three PhD students, and two undergraduate students, and (v) two manuscripts under preparation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phycobilisome core architecture influences photoprotective quenching by the Orange Carotenoid Protein

Photosynthetic organisms rely on sophisticated photoprotective mechanisms to prevent oxidative damage under high or fluctuating solar illumination. Cyanobacteria, which have evolved a unique, water-soluble light-harvesting complex—the phycobilisome—achieve photoprotection through a photoactivatable quencher called the Orange Carotenoid Protein (OCP). Phycobilisomes are highly symmetric and modular, formed by hierarchical assembly of conserved subunits into diverse geometries ranging from simple bundles to elaborate fan- or bouquet-like macromolecular architectures. Although OCP is known to provide photoprotection across species of cyanobacteria with different phycobilisome structures, it is not known whether or how these structural variations relate to changes in the photoprotective function of OCP. For example, OCP was recently discovered to bind as a dimer at two specific instances of an abundant structural motif on the tricylindrical phycobilisome of Synechocystis sp. PCC 6803, yet these sites are sterically inaccessible on a more common pentacylindrical phycobilisome ( Anabaena sp. PCC 7120). To understand how structural modularity and binding specificity contribute to conservation of OCP binding sites and function across different phycobilisome architectures, here we compare experimentally measured photophysical states accessible to these prototypical tricylindrical and pentacylindrical phycobilisomes, with and without OCP, at the single-molecule level. Together with Monte Carlo simulations of exciton transfer in OCP-quenched phycobilisomes, our results suggest that OCP binds at distinct and specific sites in each type of phycobilisome, yet provides nearly identical quenching strength to both phycobilisomes. Our findings highlight the utility of modular phycobilisome structures in balancing robust conservation of photoprotective function with adaptability of site-specific binding across species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Polymer connectivity governs electrophotocatalytic activity in the solid state

The reductive functionalization of inert substrates such as chloroarenes is a critical yet challenging transformation relevant to both environmental remediation and organic synthesis. Combining electricity and light is an emerging strategy to access the deeply reducing potentials required for single electron transfer to chloroarenes, yet this approach is limited by poor stability and mechanistic ambiguity. Here, in this work, we demonstrate heterogeneous electrophotocatalysis using redox-active rylene diimide polymers for the reduction of chloroarenes. We find that the electrophotocatalytic activity varies dramatically as a function of the rylene diimide and the redox-inactive polymer backbone. In particular, a flexible, non-conjugated perylenediimide polymer outperforms all other tested electrophotocatalysts. Transient absorption spectroscopy reveals that precomplexation between the doubly reduced perylenediimide and the haloarene substrate is key to productive catalysis. Overall, this work highlights heterogeneous electrophotocatalysis using insoluble redox-active organic materials and provides critical structure–property insights into solid-state electrophotocatalytic activity, informing the development of next-generation materials for sustainable synthesis.

electrocatalysis↗
DOE OSTI2024

Pore confinement enhances but surface adhesion reduces bacterial cell-to-cell conjugation

As the habitats of bacteria, soil pore network and surface properties control the distribution, adhesion, and motility of bacteria in soils. These physical processes in turn influence bacterial accesses to nutrients and bacterial interactions. Our understanding on the pore- and surface-mediated bacterial interactions is currently limited. In this research, we evaluated the effects of soil pore confinement and surface adhesion on conjugation-based bacterial interactions. The interaction was measured by plasmid transfer between donor and recipient cells within the population of soil bacterium Pseudomonas putida. We found that the presence of porous sand media led to a net increase in conjugation frequency compared to sand-free liquid control. The increase is attributed to the facilitated effect of pore confinement on the collision of bacteria within pores. In contrast, bacterial adhesion to sand surfaces under elevated ionic strength conditions decreased the conjugation frequency as a result of mobility reduction on the surface. Such collision and adhesion mechanisms jointly drive the conjugation as a function of pore and surface properties of porous media. Finally, these results provide valuable insights into the roles of soil pores and surfaces in regulating horizontal gene transfer, an essential cell-to-cell interaction sustaining key processes of soil ecology and health.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Hydrocyclization/Defluorination of CF 3 ‐Substituted Acrylamides: Insights from Kinetics of Hydrogen Atom Transfer

Abstract The introduction of F‐containing groups into organic molecules can significantly alter their physical and chemical properties. Particularly, gem ‐difluoroalkenes serve as versatile precursors for a broad variety of organofluorine compounds, commonly used in agrochemicals, pharmaceuticals, and materials science. Based on the kinetics of H• transfer to acrylamide ( k H = 2.28 × 10 −4 M −1 s −1 at 300 K in toluene), the study describes a nickel‐hydride‐(or Li[BEt 3 H]) initiated hydrocyclization/defluorination of CF 3 ‐substituted acrylamides, offering alternative access to 4‐fluorovinyl‐substituted 2‐pyrrolidones (Seletracetam derivatives that are antiepileptic drug candidates). This process proceeds with high yields and remarkable chemo‐ and regioselectivity. The hydrocyclization/defluorination can be initiated by either H• or H – transfer, followed by a 5‐exo‐trig cyclization and subsequent fluorine elimination. The strategy has been applied in the late‐stage functionalization of drug molecules, providing a valuable tool in the synthesis of pharmaceutical compounds.

Wan, Yanjun [College of Pharmaceutical Sciences Zh↗
DOE OSTI2024

Effects of radiative heat loss on extinction limits of counterflow premixed ammonia-air flames

The effect of radiative heat loss on counterflow premixed ammonia-air flames has been investigated as a function of equivalence ratio and system pressure. Non-adiabatic counterflow premixed flame simulations incorporating detailed chemistry, transport, and radiative heat transfer in the optically thin limit have been employed to elucidate important underlying physics and extinction characteristics. Similar to methane-air flame systems, non-adiabatic counterflow premixed computations show that the combined effects of positive flame stretch, sub-unity Lewis number, and radiative heat loss lead to the extension of the lean flammability limit for ammonia-air flames, revealing a C-shaped curve near the lean flammability limit that exhibits both radiation-induced and stretch-induced extinction states. Here, the computations compare favorably with the experimentally determined extinction stretch rate values for the stretch-induced extinction states over a wide range of equivalence ratios at different pressures up to 5 atm. A novel feature sensitivity analysis has also been developed to highlight important sensitive reactions for the stretch- and radiation-induced extinction states. Furthermore, the controlling chemistry at the dual-extinction states and at varying pressures are compared and discussed.

10 SYNTHETIC FUELS↗
DOE OSTI2025

Alizarin Multilayers Adsorbed onto Glassy Carbon Electrodes for Electrochemical Sequestration of Manganese, Sodium, and Lithium Cations

The development of efficient methods for metal ion recovery and water remediation is critical for addressing the nation’s urgent need for secure domestic supply chains, overcoming critical materials challenges, and ensuring resilient manufacturing. Here, we present a novel approach for synthesizing stable Alizarin (Alz, 1,2-dihydroxy anthraquinone) multilayers on glassy carbon electrodes (GCEs) for electrochemical sequestration of manganese, sodium, and lithium cations. Alz-GCEs exhibit negatively shifted reduction potentials, indicating strong interactions between Alz and metal cations through metal-coupled electron transfer (MCET) mechanisms. The cation binding interactions and redox behavior of these electrodes were investigated using cyclic voltammetry (CV) and density functional theory (DFT) calculations. Our results demonstrate that Alz forms multilayer structures on GCEs with redox properties that are modulated by the presence of metal cations in the electrolyte. DFT calculations provide insights into the electrochemical mechanism, indicating both stepwise and concerted pathways for metal binding. The findings highlight the potential of Alz-GCEs for efficient and selective metal ion capture, which could be useful for developing sustainable materials for critical metal recovery and water remediation. This work suggests that redox-mediated organic adlayers are promising candidates for advancing electrochemical separation technologies of metal ions.

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

Tailored polyMOFs for ion transport in lithium-based battery electrolyte

Owing to their low flammability, solid-state and quasi-solid-state electrolytes are safer alternatives to liquid organic electrolytes for energy storage applications. Metal–organic frameworks (MOFs), with facile functional tunability, long-range order, and rich host–guest interactions, have been implemented as electrolyte materials in a wide range of energy storage applications. In this work, we investigate a class of MOFs called polyMOFs as quasi-solid-state electrolyte materials. Unlike MOF–polymer composites, which are physical mixtures of MOF particles and polymers, polyMOFs are composed of polymeric linkers and metal ion nodes that self-assembled into crystalline and porous framework materials. PolyMOFs thus marry the ionic transport properties of liquid electrolyte and polymers with the synthetic versatility and host–guest interactions of MOFs. We demonstrate that the functionality of the polymer backbone of the polyMOF linker can improve room-temperature ion transport in the material. The polyMOF based on poly(ethylene glycol) (PEG) exhibits greater ionic conductivity, lithium transference number, and lower activation energy than its polyethylene (PE) analog. Supported by solid-state 7 Li nuclear magnetic resonance spectroscopy, we propose these improvements are due to stronger coordination of Li + to oxide sites in PEG, allowing for dissociation of Li and its associated anion. DFT studies further reveal that the confined solvent molecule mediates Li + transport in PEG-functionalized UiO-66 via a metastable adsorption and hopping mechanism. This work lies at the interface of inorganic and polymer electrolytes, unveiling fundamental insights into the design of next-generation ion conductive materials for energy technologies.

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

Heat Transfer in Void Generating Foam Decomposition: Further Development

Continued development of the additive conductivity material model, used to simulate changes in heat transfer that occurs in void generating foam decomposition, has resulted in an improved model and new features. The previous version of the model was calibrated against the Aria Bulk Fluid Element (BFE) solution and proposed a third-order polynomial correction term best captured the increased heat transfer due to voids in the foam. An investigation of the Fuego Conjugate Heat Transfer (CHT) and Aria BFE solutions at several geometries revealed the CHT solution and BFE solution had differing behavior across length scales, especially at smaller scales. Five calibration studies, using the Fuego CHT as the calibration data, were carried out with polynomial functions of 4-th, 3-rd, 2-nd, 1-st and 0-th orders to determine the best correction function that generalized well across length scales. Each polynomial function was calibrated/trained on six different sized geometries and then tested on three uniquely sized geometries. This study revealed that the 1-st order additive conductivity model performed the best. A new feature of void formation scaling was implemented to more realistically capture the heat transfer as voids are created. A scaling term was added to the model to activate the conductivity correction as decomposition progresses.

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

Enhancement of Carbon Capture Reactor Performance (Final Technical Report)

Significant challenges are still present in post-combustion CO 2 capture and new technologies and advanced components are needed to significantly advance the deployment of CO 2 capture for natural gas combined cycle (NGCC) plants. Critical elements of CO 2 capture that still need to be addressed include how to increase CO 2 mass transfer in the absorber column with liquid to gas ratios of <1.2, while reducing the size of the absorber column to reduce capital costs. Research involving chemical mechanism with design, synthesis, and assembly of materials with targeted functionally were combined with advanced additive manufacturing techniques towards development of enhanced CO 2 capture reactors that can lead to safe, reliable, and low-cost carbon capture technologies. The objective of the project was to develop and test novel carbon capture materials and reactor components that contribute to increased CO 2 mass transfer through increased turbulent gas-liquid interface and improved solvent wetting within the absorber. A technoeconomic analysis (TEA) was completed showing how the proposed technology decreases capital costs by reducing the size of the absorber column and the amount of packing required for high CO 2 capture rates. A technology maturation plan (TMP) was also developed to describe the current technology readiness levels (TRL) and outline additional research and development (R&D) needed to further develop these advanced components for NGCC CO 2 capture plants. The successful completion of this project has shown a pathway to reduce the absorber size and associated construction costs of post-combustion NGCC CO 2 capture systems at 97% capture and promote the utilization of abundant natural gas for production of reliable electricity.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Gluon Sivers function from forward exclusive χ c 1 photoproduction on unpolarized protons

Exclusive production of a χ c 1 axial vector quarkonia in photon-proton scattering at high energies requires a C -odd t -channel exchange. In the limit of vanishing momentum transfer this occurs either via the exchange of a photon, the Primakoff process, where the spin of the proton does not change. For axial-vector meson production, as a consequence of the Landau-Yang theorem, the Primakoff cross section is finite as t → 0 . Alternatively, a C -odd spin dependent Odderon can be exchanged, which involves a spin flip of the proton. The resulting cross section is related to the square of the collinear trigluon correlator or the k ⊥ -moment of the gluon Sivers function. Using two models for the gluon Sivers function from the literature we compute the ratio of Sivers to Primakoff cross sections and the angular coefficient λ θ governing the angular distribution of the χ c 1 → J / ψ + γ decay as functions of x . We point out that these observables constrain the magnitude of the gluon Sivers function at small x which could be accessed in electron-proton scattering and ultraperipheral proton-proton and nucleus-proton collisions. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules

Deep learning models are efficient computational tools that can accelerate the inverse design of molecules with desired functional properties by generating predictions at a fraction of the time required by traditional quantum chemical approaches. To ensure that a model maintains accuracy and transferability across broad regions of the chemical space explored during the inverse design, it must be trained on massively large volumes of simulation data. This requires running large-scale ensemble quantum chemical calculations on high-performance computing (HPC) systems for data collection. However, the efficient execution of such large ensemble calculations and the management of large volumes of output data require tools that can judiciously utilize computational resources and manage metadata overhead on the file system. Therefore, we present a high-performance, scalable, ensemble management framework for performing data-intensive quantum chemical electronic structure calculations for organic molecules. This framework provides abstractions to plug different ab initio, first principles, and first principles-based semi-empirical methods and executes them efficiently at large scale on HPC systems. It dynamically distributes tasks to resources and uses tiered storage for managing large collections of files. We employed this framework to process over ten million organic molecules and generate open-source datasets that provide UV-vis absorption spectra by running time-dependent density-functional tight-binding calculations. It is the largest database containing molecular optical spectra that were simulated with quantum chemical methods in a consistent manner.

Mehta, Kshitij↗
DOE OSTI2025

Electroplated Polymer‐Modified Carbon Fiber for Performance‐Enhancing Composite Interfaces

Carbon fiber composite performance relies on the fiber-matrix interface for effective load transfer. To enhance interfacial properties between the fiber and matrix, often carbon fiber surfaces are oxidatively and covalently modified to incorporate chemical functional groups. By contrast, here, noncovalent electrodeposition of functional polyelectrolyte is applied onto conducting carbon fibers from aqueous solutions. A natural polymer, chitosan (CS), is electro-deposited onto the fiber surface, which undergoes multi-scale physical interactions. The bound CS layer with abundant amine functionalities reacts with epoxy moieties within the matrix to improve the interfacial properties. The scalable and energy-efficient electrodeposition eliminates traditional functionalization and sizing requirements of carbon fiber while delivering significantly higher mechanical performance with enhanced consistency. For continuous fiber reinforced composites, compared to conventional fibers, apparent interlaminar shear strength increases by 27%, reaching ≈86 MPa. The short fiber composites with only 2–11 wt.% fibers exhibit ≈20% increase in tensile strength with a peak performance of 120 MPa. Unlike traditionally treated and sized carbon fiber, this approach delivers coated fibers with long shelf-life and allows recovery of both CS in electrolyte form and carbon fiber by continuous electrochemical processing of the modified fibers with inverse polarity; thus, it promotes overall fiber recyclability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition

Here, we introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By decomposing each Bloch exciton wave function into products of single-particle electron and hole maximally localized Wannier functions, this real-space approach provides well-defined orbital- and spatial-resolved measures of both Frenkel and charge-transfer excitons at low computational cost. We apply WFDX to excitons in acene crystals, quantifying how the number of rings, the exciton spin state, and the center-of-mass momentum affect spatial localization. Additionally, we show how this real-space representation reflects structural nonsymmorphic symmetries that are hidden in standard reciprocal-space descriptions. We demonstrate how the WFDX framework can be used to efficiently interpolate exciton expansion coefficients in reciprocal-space and outline how it may facilitate evaluation of observables involving position operators, highlighting its potential as a general tool for both analyzing and computing excitonic properties in solids.

Tao, Zui [University of California, Berkeley, CA (↗
DOE OSTI2025

Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers

The initial light-induced electron transfer (ET) steps in the bacterial photosynthetic reaction center (RC) have been extensively studied and provide a paradigm for connecting structure and function. Although RCs have local pseudo-C 2 symmetry, ET only occurs along the A branch of chromophores. Tyrosine M210 is a key symmetry-breaking residue adjacent to bacteriochlorophyll B A that bridges primary electron donor P and bacteriopheophytin acceptor H A . Here, we used amber suppression to incorporate phenylalanine variants with different electron-withdrawing/donating capabilities at position M210. X-ray data generally reveal no appreciable structural changes due to the mutations. P* decay and P + H A - formation are multi-exponential (~2-9, ~10-60, and ~100-300 ps) and temperature dependent. The 1020 nm transient-absorption band of P + B A - is barely resolved for a few variants at 295 K and for none at 77 K. The results indicate a change from two-step ET for wild-type RCs to dominance of one-step superexchange ET for the mutants. Resonance Stark spectroscopy reveals that the free energy of P + B A - changes by -57 to +66 meV among the phenylalanine variants. Because P+BA apparently lies above P* in all phenylalanine variants, the perturbations primarily affect the energy denominator for superexchange mixing. The findings deepen insight into primary ET in the bacterial RC.

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

Tritium adsorption and absorption on (100) and (001) surfaces of pure and tin defective zirconium

Zirconium alloys such as zircaloy-4 are used as tritium (T) getter materials in tritium-producing burnable absorber rods (TPBARs) due to their ability to capture T, thereby forming metal hydrides. Developing an understanding of T adsorption onto zircaloy prior to diffusion into the subsurface is relevant for rational tritium getter and TPBAR design, to improve material properties for nuclear applications. Herein, density functional theory calculations revealed the preferred binding sites for T adsorption on Zr(001) and Zr(100). The energy barriers of T transfer, along the surface and from the surface to the subsurface were computed. The adsorption properties of Zr(001) were found to be superior to those of Zr(100). Surface tin impurities were found to strongly repel T. The presence of subsurface and surface tin resulted in higher absorption energy barriers for both the forward and reverse processes. Based on the calculated energy barriers, a surface to surface T diffusion coefficient of 9.53 × 10 -10 m 2 s -1 is expected for pristine Zr(001). Finally, a surface to subsurface T diffusion coefficient on the order of 10 -13 m 2 s -1 is predicted in pristine Zr, decreasing to 10 -19 m 2 s -1 for the transfer with a subsurface tin impurity.

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

Theory of tunneling between two-dimensional electron layers driven by spin pumping: Adiabatic regime and beyond

Tunneling spectroscopy between parallel two-dimensional (2D) electronic systems provides a powerful method to probe the underlying electronic properties by measuring tunneling conductance. Here, in this work, we present a theoretical framework for spin transport in 2D-to-2D tunneling systems, driven by spin pumping. This theory applies to a vertical heterostructure where two layers of metallic 2D electron systems are separated by an insulating barrier, with one layer exchange coupled to a magnetic layer driven at resonance. Utilizing a nonperturbative Floquet-Keldysh formalism, we derive general expressions for the tunneling spin and charge currents across a broad range of driving frequencies, extending beyond the traditional adiabatic pumping regime. At low frequencies, we obtain analytical results that recover the known behaviors in the adiabatic regime. However, at higher frequencies, our numerical findings reveal significant deviations in the dependence of spin and charge currents on both frequency and precession angle. This work offers fresh insights into the role of magnetization dynamics in tunneling transport, opening up new avenues for exploring nonadiabatic spin pumping phenomena.

Green's function methods↗