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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 55 records · Page 3

Slippery liquid infused porous surface (SLIPS) condensers for high efficiency air gap membrane distillation

Abstract To address growing water scarcity, we must improve the energy efficiency of thermal desalination technologies such as air gap membrane distillation. However, promising functional materials such as slippery liquid infused porous surfaces have not yet implemented for any desalination technology. Here, we fabricate and test slippery liquid infused porous surfaces (using Krytox 16,256 lubricant and CuO nanostructures) in an air gap membrane distillation apparatus. System-level transport models, validated by experimental data, establish a framework for improving performance through enhanced condensation surfaces. Results are obtained across a range of temperatures (50–80 °C), salinities (5–105 g/kg), and module lengths. We find that small air gap thickness and efficient droplet shedding significantly improves performance. The CuO Krytox process achieves these with a conductive-self-limiting coating, high nanostructure rugosity, strong covalent and metallic bonding, high hydrophobicity, minimal droplet pinning sites, and ultra-low contact angle hysteresis. The greatest efficiency enhancement from SLIPS is derived from the improved droplet shedding, which allows for reduced gap sizes without flooding, and is further augmented by the increased permeate flux.

Yogi, Yashwant S.↗

Limiting current in a collisional crossed-field gap

Crossed-field devices are often used in pulsed power and high-power microwave applications. Previous studies derived closed-form solutions for the limiting current of a vacuum crossed-field system, corresponding to the maximum permissible current for laminar flow, below and above the Hull cutoff B H for magnetic insulation. We extend these studies by introducing collision frequency into the electron force law as a friction term to derive the limiting current in a collisional crossed-field gap. The resulting solution recovers the vacuum crossed-field case in the limit of no collisions and the collisional space-charge limited current with general initial velocity for magnetic field B → 0. In the limit of infinite collisions, we obtain a crossed-field equivalent to the Mott–Gurney law for the maximum current permissible in a collisional, nonmagnetic diode. When the collision frequency ν is less than the electron cyclotron frequency Ω, increasing initial velocity makes the critical current nonmonotonic with increasing ν with the critical current higher at B = B H for ν = Ω. As for a misaligned crossed-field gap where a component of the magnetic field was introduced parallel to the electric field across the gap, magnetic insulation is eliminated and the discontinuity at B = B H for limiting current observed in a vacuum crossed-field gap vanishes. As B → ∞, the limiting current approaches a constant that depends on the initial velocity and the collision frequency.

Breen, Lorin I.↗

First-principles theory of direct-gap optical emission in hexagonal Ge and its enhancement via strain engineering

The emergence of hexagonal Ge (2H-Ge) as a candidate direct-gap group-IV semiconductor for Si photonics mandates a rigorous understanding of its optoelectronic properties. Theoretical predictions of a “pseudodirect” band gap, characterized by weak oscillator strength, contrast with a claimed high radiative recombination coefficient 𝐵 comparable to conventional (cubic) InAs. We compute 𝐵 in 2H-Ge from first principles and quantify its dependence on temperature, carrier density, and strain. For unstrained 2H-Ge, our calculated spontaneous emission spectra corroborate that measured photoluminescence corresponds to direct-gap emission, but with 𝐵 being approximately three orders of magnitude lower than in InAs. We confirm a pseudodirect-to-direct-gap transition under ∼2% [0001] uniaxial tension, which can enhance 𝐵 by up to 3 orders of magnitude, making it comparable to that of InAs. Beyond quantifying the strong enhancement of 𝐵 via strain engineering, our analysis suggests the dominance of additional, as-yet unquantified recombination mechanisms in this nascent material.

36 MATERIALS SCIENCE↗

Unveiling in-gap states and Majorana zero modes in superconductor-topological insulator bilayer model

Interfaces between topological insulators and superconductors (SCs) are promising platforms for realizing Majorana zero modes (MZMs) via the superconducting proximity effect. We introduce a bilayer model consisting of the surface states of a three-dimensional topological insulator (3DTI) coupled to an 𝑠-wave superconductor and systematically study the role of interlayer tunneling strength (𝑡⊥) motivated by the recent growth of the Fe⁡(Te,Se)/Bi 2 ⁢Te 3 heterostructure. We find that increasing 𝑡⊥ shifts the proximity-induced (PrI) gap minimum away from the Γ point, giving rise to momentum-selective interference patterns that manifest as spatial oscillations in the in-gap states. We introduce an antidot with a magnetic vortex in the model and investigate the resulting in-gap states, including MZMs and Caroli–de Gennes–Matricon (CdGM) modes. With increasing hybridization strength, the energy separation between MZMs and CdGM states increases, enhancing the isolation of MZMs. Importantly, in the strong hybridization limit, the leading CdGM separation remains large in spite of the decrease in the PrI gap. Spin- and spatially resolved wavefunction analysis reveals angular momentum asymmetries absent in conventional 𝑠-wave systems. A direct comparison with a standalone 𝑠-wave superconductor confirms the emergence of distinct 𝑝-wave-like features in the bilayer geometry. Our results provide experimentally relevant predictions for tuning the stability of MZMs and their differentiation from the CdGM modes in SC-3DTI heterostructures and offer a theoretical framework for probing unconventional superconductivity in engineered topological systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

S AP F LOWER : an automated tool for sap flow data preprocessing, gap-filling, and analysis using deep learning

Sap flow, a critical process in plant water use and ecosystem water cycles, is often measured using thermal dissipation probes (TDP) due to their ease of installation and continuous data collection. However, sap flow data frequently include noise, outliers, and gaps, creating challenges for analysis and requiring substantial manual processing. We developed S AP F LOWER , a tool that automates data preprocessing, model training, gap-filling, sapwood area scaling and modeling, and water use analysis. It integrates autocleaning, machine learning and deep learning models (e.g. random forest, Gaussian process regression, long short-term memory (LSTM), bidirectional LSTM (BiLSTM)), and efficient workflows to process sap flow data. S AP F LOWER can remove over 90% of noisy data while preserving legitimate variations and achieve high accuracy in gap-filling based on user-determined parameters. Random forest, LSTM, and BiLSTM models reduced root mean square error to 10% or less for long-term gaps. Model training and prediction can be performed efficiently within seconds. S AP F LOWER significantly enhances the efficiency and accessibility of TDP data analysis by automating complex tasks, enabling researchers without programming expertise to employ advanced techniques. Future improvements will focus on species-specific corrections for TDP and support for additional measurement methods. S AP F LOWER is openly available on GitHub (https://github.com/JiaxinWang123/SapFlower) and Zenodo (doi: 10.5281/zenodo.13665919).

ecosystem water balance↗

Gulf of Mexico Offshore Wind Transmission - Literature Review and Gaps Analysis: Environmental Considerations, Community Readiness, and Infrastructure

The ability to effectively and efficiently connect offshore wind energy resources to end users in the Gulf of Mexico, requires coordinated transmission planning to ensure that electric transmission facilities can adequately support future offshore development. The Gulf of Mexico has substantial wind resources in both shallow shelf waters and deeper waters off the shelf where fixed bottom and floating wind technologies would be most appropriate. Most interest in offshore wind development to date has been in the central and western portions of the Gulf of Mexico (Louisiana and Texas) in federal and state waters. As a companion study to other federal activities in the offshore wind transmission space, including the Atlantic Offshore Wind Transmission Literature Review and Gaps Analysis, the Atlantic Offshore Wind Transmission Study, the West Coast Offshore Wind Transmission Literature Review and Gaps Analysis, the West Coast Offshore Wind Transmission Study, and the Advancing Offshore Wind Energy in the United States: U. S. Department of Energy Strategic Contributions Toward 30 Gigawatts and Beyond Report, this literature review and gaps analysis for offshore wind transmission in the Gulf of Mexico builds off previous literature reviews and supports the role of federal leadership to facilitate offshore wind energy. The overarching goal of this document is to identify gaps and lay the groundwork to inform coordinated transmission planning, ocean co-use, existing energy infrastructure, and siting associated with offshore wind energy development in the Gulf of Mexico. There are unique regional considerations for offshore wind transmission, which are summarized herein based on a review and assessment of publicly available information.

08 HYDROGEN↗

Towards efficient light emitters via computational design of molecules with inverted singlet-triplet gaps

To move toward rational design of efficient organic light emitting diodes based on the radical idea of inverted singlet-triplet gap (INVEST) systems, we propose a set of novel quantum chemical approaches, predictive but low-cost, to unveil a set of structural-property relationships. We perform a computational study of a series of substituted molecules based on a small set of known INVEST molecules. Our study demonstrates a high degree of correlation between the intramolecular charge transfer and the singlet-triplet energy gap and hints towards the use of a quantitative estimate of charge transfer to predict and modulate these energy gaps. We aim to create a database of INVEST molecules that includes accurate benchmarks of singlet-triplet energy gaps. Furthermore, we aim to link structural features and molecular properties, enabling a control knob for rational design.

42 ENGINEERING↗

Development of Thin Gap GEM-µRWELL Hybrid Detectors at Jefferson Lab

Over the past few decades, Micro Pattern Gaseous Detector (MPGD) technologies have been increasingly adopted as tracking detector options in High Energy and Nuclear Physics experiments thanks to their good spatial resolution, high-rate capability, stability and more importantly their ability for large area coverage at a relatively low cost compared to the alternative. The thin gap GEM-µRWELL hybrid detector is the latest addition to the MPGD family, that was introduced to vastly improve the spatial resolution capability of gaseous trackers when deployed in the barrel region to cover large angular acceptance of the central tracker in a collider experiment. In this talk, I will re-introduce the concept and motivation for the development of thin gap GEM-µRWELL hybrid technology with an emphasis on the initial studies that establish the proof-of-concept of the technology. I will then discuss the more recent results from latest beam test campaign at Jefferson Lab in May 2025 to study detector efficiency performance with various gas mixtures. I will also briefly present the ongoing activities to develop large area thin gap GEM-µRWELL tracking detectors for the ePIC experiment of the future Electron Ion Collider as well as the exploration of the technology to provide large area tracking options to the muon system of experiments at a future Higgs Factory Collider such as the FCC-ee for example. Finally, I will conclude with some perspectives on new ideas under exploration to develop the next generation of thin gap MPGD technologies with enhanced timing and spatial resolution capabilities

Gnanvo, Kondo [Thomas Jefferson National Accelerat↗

Bounds on spectral gaps of Hyperbolic spin surfaces

We describe a method for constraining Laplacian and Dirac spectra of two dimensional compact orientable hyperbolic spin manifolds and orbifolds. The key ingredient is an infinite family of identities satisfied by the spectra. These spectral identities follow from the consistency between 1) the spectral decomposition of functions on the spin bundle into irreducible representations of SL(2,R) and 2) associativity of pointwise multiplication of functions. Applying semidefinite programming methods to our identities produces rigorous upper bounds on the Laplacian spectral gap as well as on the Dirac spectral gap conditioned on the former. In several examples, our bounds are nearly sharp; a numerical algorithm based on the Selberg trace formula shows that the [0;3,3,5] orbifold, a particular surface with signature [1;3], and the Bolza surface nearly saturate the bounds at genus 0, 1 and 2 respectively. Under additional assumptions on the number of harmonic spinors carried by the spin-surface, we obtain more restrictive bounds on the Laplacian spectral gap. In particular, these bounds apply to hyperelliptic surfaces. We also determine the set of Laplacian spectral gaps attained by all compact orientable two-dimensional hyperbolic spin orbifolds. We show that this set is upper bounded by 12.13798; this bound is nearly saturated by the [0;3,3,5] orbifold, whose first non-zero Laplacian eigenvalue is λ^(0)_1 ≈ 12.13623.

Spectral theory↗

Zero-gap microbial electrolysis cells for efficient hydrogen production from real liquid waste streams

Zero-gap microbial electrolysis cells (MECs) have demonstrated large current and hydrogen production rates from defined substrates in synthetic media, but operation with real waste streams has yet to be proved. This study evaluated the performance and 30-days stability of zero-gap MECs operated with effluent from a single-stage anaerobic digester. The system achieved a maximum current density of 8.8 ± 0.3 A/m 2 with a hydrogen production rate of 32 ± 6 L/L-d, and during 30 days of continuous operation, sustained an average current density of 7 ± 2 A/m 2 and a hydrogen production rate of 20.8 ± 0.2 L/L-d. Carbonate precipitation was identified as a major challenge to long-term stability, and mild acid washing effectively mitigated its adverse effects. The low buffer capacity of the effluent was primarily limiting performance. Furthermore, these findings underscore the significant impact of wastewater chemistry on MEC operation and validate the feasibility of utilizing real waste streams as viable feedstocks for biohydrogen production in zero-gap configurations.

Acid wash↗

Filling the cellulosic bio-economy gap by utilizing a wedge approach combined with stakeholder collaboration

The price gap between the market and breakeven prices of cellulosic biomass for farmers represents a significant barrier to the development of a low-carbon cellulosic bioeconomy. Using a bottom-up, agent-based modeling tool that replicates the behaviors and interactions of key stakeholders, this study analyzes the emergence of a cellulosic bioeconomy at the local scale through a wedge approach that examines an integrated portfolio of multiple policy options, including subsidies for small-scale bioproducts and environmental credits. Here, the role of collaboration among multiple stakeholders, such as biomass producers (farmers), bio-refinery industry, government, and society, is assessed for filling the price gap. Using the Sangamon River Basin as a case study site, we evaluate the effectiveness of the wedge approach by comparing simulation results from multiple scenarios, each incorporating different combinations of bioeconomy wedges, with and without stakeholder collaboration. Results underscore that active collaboration among stakeholders acts as a catalyst enlarging the effectiveness of bioeconomy wedges. Including the carbon credits and environmental value in the policy portfolio is found to bridge the price gap through collective contributions from diverse stakeholders, where the cellulosic biofuel and bioproduct industry plays a pivotal role. Although this study is conducted at the local watershed scale, the methodology and findings offer valuable insights for market development in other watersheds and the potential scaling of local markets to regional and national levels.

09 BIOMASS FUELS↗

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction

Accurate determination of the electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely capturing electron correlation, particularly in predicting band gaps. We introduce a systematic methodology to enhance the accuracy of diffusion Monte Carlo (DMC) simulations for both ground and excited states, focusing on LiCoO 2 as a case study. By employing a selected configuration interaction (sCI) approach, we demonstrate the capability to optimize wavefunctions beyond the constraints of single-reference DFT+U trial wavefunctions. Here, we show that the sCI framework enables accurate prediction of band gaps in LiCoO 2 , closely aligning with experimental values and substantially improving traditional computational methods. The study uncovers a nuanced mixed state of t 2g and e g orbitals at the band edges that is not captured by conventional single-reference methods, further elucidating the limitations of PBE+U in describing d-d excitations. Our findings advocate for the adoption of beyond-DFT methodologies, such as sCI, to capture the essential physics of excited-state wavefunctions in strongly correlated materials. The improved accuracy in band gap predictions and the ability to generate more reliable trial wavefunctions for DMC calculations underscore the potential of this approach for broader applications in the study of correlated oxides. This work not only provides a pathway for more accurate simulations of electronic structures in complex materials but also suggests a framework for future investigations of the excited states of other challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Doping Effects on Multivalence States, Electronic Structure, and Optical Band Gap in LaCrO 3 under Varied Atmospheres: An Integrated Experimental and Density Functional Theory Study

Doping effects on the valence state, electronic structure, and optical band and the effects on electrical conductivity were studied on the doped lanthanum chromite (LaCrO 3 ) system. The specific compositions studied were La 1–x Ca x CrO 3 (LCCx), La 1–x Sr x CrO 3 (LSCx), and La 0.8 Sr 0.2 Cr 1–x Mn x O 3 (LSCMx) (0.1 ≤ x ≤ 0.4). The powders were synthesized using a modified Pechini sol–gel method, and the ceramic samples were densified using a reactive sintering method resulting in densities >96% theoretical. X-ray photoelectron spectroscopy (XPS) was completed to characterize the defect states and cationic valence compensation as a result of divalent (Ca 2+ or Sr 2+ ) and trivalent (Mn 3+ ) substitutions. XPS was completed for samples tested in oxidizing and reducing atmospheres (up to 1500 °C), which provided insights into the oxidation state transitions induced by the Ca 2+ and Sr 2+ dopants. The work notably demonstrated, for the first time, the oxidation/reduction transitions of Cr 4+ to Cr 3+ in Sr 2+ /Mn 3+ co-doped samples under reducing atmospheres. Reflectance UV–vis spectrophotometry optical band gap measurements were also completed for the same materials; a decrease in the optical band gap (2.81–3.12 eV) was shown with increased substitution, suggesting electronic structure modifications in the LaCrO 3 perovskite. Density functional theory calculations validated experimental trends, predicting a diminishing band gap with a rising dopant concentration. The transition in Cr oxidation states was attributed to the presence of divalent/trivalent cations. These findings contribute some insights into methods to tune the LaCrO 3 electrical properties for various low- and high-temperature applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Emergent Above-Gap Photoluminescence in Molecularly Engineered Hybrid Bilayer Crystals

Bilayer crystals, built by stacking two-dimensional (2D) covalent monolayers, give rise to coupled excitonic states whose properties are constrained by fixed lattice symmetry and orientation. Replacing one covalent monolayer with a 2D molecular crystal––held together by non-covalent forces––overcomes this limitation, as molecular functional groups afford tunable in-plane lattice geometry, intermolecular spacing, and interlayer coupling, providing a powerful knob for exciton engineering. Here, in this study, we report four-atom-thick hybrid bilayer crystals (HBCs) synthesized by directly growing single-crystalline PDI molecular crystal atop WS 2 monolayers, which exhibit a robust photoluminescence (PL) peak 120 meV above the WS 2 optical band gap alongside a belowgap emission. Both peaks display strong polarization anisotropy—nearing unity for the above-gap emission—and maintain a perfectly linear power-law dependence up to an excitation density of ~10 7 mW/cm 2 , indicative of coexisting localized and delocalized excitonic states. Substituting PDI with a PTCDA monolayer on WS 2 fully quenches PL, demonstrating molecular control over excitonic emission. Lattice scale ab initio GW and GW-BSE calculations reveal a significantly hybridized bilayer band structure in PDI/WS 2 that supports interlayer excitonic species both above and below the WS 2 gap with strong polarization anisotropy, in excellent agreement with experiment. Our work introduces a molecule-based bilayer platform for the bottom-up design and control of excitonic phenomena in atomically thin optoelectronic and quantum materials.

2D materials↗

Band Gap Engineering and Metastable Phase Discovery in Cu 2 BaSnS 4– x Se x Nanocrystals via Topotactic Anion Exchange

Earth-abundant multinary inorganic chalcogenides, such as Cu 2 BaSnS 4–x Se x (CBTSSe), have emerged as promising absorbers for next-generation solar cells. However, accessing colloidal CBTSSe nanocrystals, including metastable polymorphs with more favorable optoelectronic properties, remains a critical synthetic challenge. Herein, we report the first use of topotactic anion exchange to access metastable crystal structures in soft chemistry syntheses. By varying the stoichiometry of selenium precursors, we directly synthesize Cu 2 BaSnS 4–x Se x (0 ≤ x ≤ 4) nanocrystals with a broad band gap tunability of 1.51–2.04 eV. At x = 4, a new metastable trigonal phase of Cu 2 BaSnSe 4 is isolated. This phase arises via an in-situ topotactic anion exchange from sulfur-rich Cu 2 BaSnS 4–x Se x intermediates, while retaining both the cation sublattice and overall nanocrystal morphology. The trigonal Cu 2 BaSnSe 4 exhibits a nearly direct band gap that is 280 meV lower than its thermodynamically stable orthorhombic counterpart, aligning more closely with the optimal band gap for single-junction solar cells. In contrast, a post-synthetic anion exchange route leads to the thermodynamically preferred orthorhombic polymorph, pointing to the critical nature of the in-situ transformation. Our findings open a versatile pathway for both polymorphic and morphological control in colloidal nanocrystals, expanding the synthetic design space for new optoelectronic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Controlling Factors of Chorus Spectral Gaps

Abstract The present study compares a single‐band chorus wave against a banded chorus wave observed by Van Allen Probes at adjacent times, and demonstrates that the single‐band chorus wave is associated with an anisotropic electron population over a broad energy range, while the banded chorus wave is accompanied by an electron phase space density plateau and an electron anisotropy reduction around Landau resonant energies. We further compare banded chorus waves with different spectral gap widths, and show that a wider spectral gap is associated with electron isotropization extending to higher energies with respect to the equatorial Landau resonant energy. We suggest that early generated chorus waves isotropize electrons via Landau resonant acceleration, and the waves that propagate to higher latitudes isotropize electrons at higher energies. The isotropization extending to higher energies leads to a larger spectral gap of new chorus waves after electrons bounce back to the equator.

Li, Jinxing↗

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces

The number of materials that “bridge the gap” between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches that effectively integrate the real-space molecular perspective employed by computational chemists and the reciprocal-space dispersive perspective employed by computational physicists. Here, we propose the localized active space (LAS) approach as a promising method to successfully bridge this gap. The LAS approach extends the active space concept from multiconfigurational methods such as complete active space self-consistent field theory to multiple molecular fragments via a product-form wave function ansatz. Here, we apply this method to solid state phenomena by treating each unit cell as a fragment with different sets of local quantum numbers (e.g., charge and excitation number). State interaction between these LAS states (LASSI) thus provides a comprehensive basis for the study of charge and energy transfer, meeting and surpassing the capabilities of single-reference fragmentation approaches such as constrained density functional theory (cDFT). Most centrally, we show how combining this LASSI approach with multiconfigurational pair-density functional theory (MC-PDFT) provides an elegant and efficient method to compute band structures that capture multiconfigurational character. We apply the LASSI band structure approach to the computation of band gaps in stretched hydrogen chain, polyacetylene, and bulk nickel oxide (NiO), finding good or excellent quantitative agreement with reference values in all cases. Additionally, we use the LAS basis in one-dimensional model systems to demonstrate its ability to treat difficult solid-state phenomena such as exciton transfer and excitation at p-n junctions.

method development↗

Stabilization of high-performance rock-salt LiMnSbTe3 thermoelectrics with embedded van der Waals-like gaps

Rock-salt-structured compounds like lead chalcogenides are promising thermoelectrics, as their high symmetry, strong anharmonicity, and favorable phase behavior collectively lead to high performance by enabling large power factors and ultralow thermal conductivity. Here, we report LiMnSbTe 3 , a new rock-salt semiconductor stabilized through targeted chemical design by combining hexagonal MnTe with cubic LiSbTe 2 . Embedded in the highsymmetry matrix, van der Waals-like gaps form due to Sb 2 Te 3 nanoscale segregation, which acts as effective phonon-scattering centers, leading to a low lattice thermal conductivity of 0.37Wm- 1 K -1 at 873 K with alloy scattering from disordered cations. The ordered local structure of Sb2Te 3 -type vdW-like gaps and the cross-gap interaction facilitate the carrier transport. Aided by energyconverged valence bands and a paramagnon drag effect, high Seebeck coefficients and enhanced power factor can be achieved, leading to a high ZT of 1.2 at 873 K. Furthermore, introducing Mn deficiency increases ZT to 1.5, highlighting the potential for higher performance through optimized doping or alloying. A segmented single-leg thermoelectric module achieves an output power density of 0.52 Wcm -2 and an efficiency of 8.7% under ΔT of 478 K, further demonstrating its promising thermoelectric applications.

42 ENGINEERING↗