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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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732 records · Page 25
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DOE OSTI2024

Surface science insight note: Optimizing XPS instrument performance for quantification of spectra

X-ray photoelectron spectroscopy (XPS) provides quantitative information from photoemission peaks and shapes observed within the background due to the inelastic scattering of photoelectrons. To quantify the signal, both photoemission peaks and background in spectra must be adjusted for instrumental transmission variations that are a consequence of changes in efficiency when recording electrons with different kinetic energy. While it is generally assumed that correcting spectroscopic data for transmission is a necessary part of quantification by XPS, there are consequences for the quantification of spectra measured using an instrument for which transmission has significant curvature. In this Insight, the implications of curvature in transmission characteristics are discussed and a method based on XPS microscopy is proposed that ensures the transmission response of an instrument is free from significant curvature. An example of an instrument for which a flat transmission response is presented is achieved through collecting spectra using lens modes designed to measure stigmatic images.

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

The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective

CP-PAW is a combined electronic structure and ab initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests, the CP-PAW code unifies the all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach to determine not only the electronic and nuclear ground states of condensed matter but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on the unique aspects of CP-PAW and how to correctly employ them as a user. How to install CP-PAW using the new build system will also be briefly mentioned.

Blöchl, Peter E [Institute for Theoretical Physic↗
DOE OSTI2025

AIVT: Inference of turbulent thermal convection from measured 3D velocity data by physics-informed Kolmogorov-Arnold networks

We propose the artificial intelligence velocimetry-thermometry (AIVT) method to reconstruct a continuous and differentiable representation of the temperature and velocity in turbulent convection from measured three-dimensional (3D) velocity data. AIVT is based on physics-informed Kolmogorov-Arnold networks and trained by optimizing a loss function that minimizes residuals of the velocity data, boundary conditions, and governing equations. We apply AIVT to a set of simultaneously measured 3D temperature and velocity data of Rayleigh-Bénard convection, obtained by combining particle image thermometry and Lagrangian particle tracking. This enables us to directly compare machine learning results to true volumetric, simultaneous temperature and velocity measurements. We demonstrate that AIVT can reconstruct and infer continuous, instantaneous velocity and temperature fields and their gradients from sparse experimental data at a high resolution, providing an additional approach for understanding thermal turbulence.

Science & Technology - Other Topics↗
DOE OSTI2026

All-Polyester Multilayer Plastics (‘All-Polyester MLPs’): A Redesign for Inherently Recyclable Plastics

Multilayer plastics (MLPs) are widely used in modern packaging because they combine multiple functions such as oxygen and moisture barriers, mechanical strength, puncture resistance, and heat sealability into lightweight and cost-effective packaging solutions. These attributes are essential for food, beverage, pharmaceutical, and consumer goods packaging. However, conventional commercial MLPs typically consist of five to twelve layers made from chemically incompatible materials, including polyolefins, polyethylene terephthalate, nylon, ethylene-vinyl alcohol (EVOH), adhesives, and tie layers. This complexity makes MLPs extremely difficult to recycle. As a result, the vast majority of multilayer plastics (MLPs) are disposed of through landfilling or incineration. This disposal pathway perpetuates demand for virgin material production, thereby driving high industrial energy consumption, increasing greenhouse gas (GHG) emissions, and contributing to the long-term accumulation of plastic waste. The scope of work included: (1) Design and fabrication of all-polyester multilayer structures using commercially relevant processing methods; (2) Experimental validation of barrier, mechanical, and sealing performance; (3) Demonstration of both mechanical and chemical recycling pathways; and (4) Comprehensive techno-economic analysis (TEA) and life-cycle assessment (LCA) to quantify cost, energy, and environmental impacts.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Uncovering the linear boron environment in Na 3 BP 2 through solid-state 11 B NMR spectroscopy

Boron-based compounds exhibit a wide range of structural diversity, with potential applications spanning organic and inorganic chemistry. Herein, we focus on the characterization of the linear boron-phosphorus unit P═B═P in Na 3 BP 2 using solid-state nuclear magnetic resonance (ssNMR) spectroscopy and density functional theory (DFT) calculations. High-resolution 11 B ssNMR spectra were recorded at two fields, and key parameters such as chemical shift anisotropy (CSA), quadrupolar coupling constants (C Q ), and electric field gradient (EFG) tensors were extracted. The 11 B NMR results revealed a distinct chemical environment for the two-coordinate boron atom, with a CSA span (Ω) of 280 ppm and a C Q of 3.0 MHz. These values were further validated through periodic plane-wave DFT calculations, which showed good agreement with experimental results. The obtained spectral parameters are compared to other linear boron units, such as the BO 2 motif, providing a broader context for understanding boron coordination in inorganic compounds. This work expands the body of NMR knowledge on boron-containing materials, particularly for linear boron motifs. The findings contribute to the growing field of boron chemistry and its potential applications in advanced materials.

Porter, Andrew P. [Ames Laboratory (AMES), Ames, I↗
DOE OSTI2026

Biochemical approaches for synthesis of performance-advantaged polymers from lignocellulosic biomass

Lignocellulose is an abundant renewable feedstock for production of sustainable fuels, chemicals, and materials. The structural complexity of lignocellulose provides key material properties and inspires the design of advanced materials. However, this same complexity also presents challenges for conversion of lignocellulosic biomass into new materials with consistent properties. Conventional physical and chemical strategies for valorization of biomass to new materials are often limited by the technical challenges of precisely manipulating complex feedstocks, sensitivity to feedstock variability, and associated costs. In contrast, biological approaches are capable of selectively manipulating complex architectures under mild conditions. Recent advances demonstrate the potential of biological and hybrid biochemical methods to tailor biomass-derived polymers and generate new materials. This review provides an overview of biological strategies to valorize lignocellulosic biomass into novel materials, highlighting approaches for in planta engineering, biochemical modification of natural biomass polymers, microbial funneling of deconstructed biomass, and direct biosynthesis of novel polymers. In combination, these approaches open new avenues for the synthesis of performance-advantaged materials from lignocellulosic biomass.

Qian, Liangyu [ORNL] (ORCID:0009000212029938)↗
DOE OSTI2025

Adsorptive behavior of poly (vinylidene fluoride) membranes for the recovery of lignin-derived hydrophobic deep eutectic solvents

Abstract Recently, membrane technology has gained significant traction as an energy-efficient alternative to traditional thermal processes for solvent recovery. Deep eutectic solvents (DESs) have emerged as sustainable alternatives to conventional organic solvents, yet a systematic methodology for selecting compatible membrane materials for their recovery remains underdeveloped. This study established a predictive framework for membrane material selection in hydrophobic DES applications using Hansen Solubility Parameters (HSP) with inverted criteria targeting materials with relative energy difference (RED) values greater than 1.0. Flat sheet membranes were fabricated via the non-solvent induced phase separation (NIPS) technique. Four NIPS fabricated polymer membranes were evaluated: polysulfone, cellulose acetate, polyvinylidene fluoride (PVDF) fabricated with polyethylene glycol (PEG) as a pore-forming agent, and polybenzimidazole (PBI). The HSP approach successfully predicted membrane-solvent compatibility, with polysulfone (RED = 0.6) and cellulose acetate (RED = 0.9) dissolving completely within 24 h, while PVDF (RED = 1.9) and PBI (RED = 1.1) maintained structural integrity throughout a 7-day exposure period. Furthermore, PVDF demonstrated superior performance with minimal weight gain (3.0%), hydrophobic surface characteristics (122° water contact angle), and enhanced mechanical properties following DES exposure. Comprehensive chemical and morphological characterization confirmed PVDF’s chemical stability and revealed a surface-selective interaction mechanism involving simultaneous PEG (pore-forming agent) extraction and DES component adsorption. Adsorption kinetics followed pseudo-first-order behavior with reversible characteristics, best described by the Temkin isotherm model (R² = 0.9987). PVDF membranes-maintained separation functionality with average lignin rejection (75.2 ± 7.69%) and demonstrated filtration permeability of 2.0 ± 0.34 LMH/bar. This methodology provides a rational approach for membrane selection in emerging solvent systems, contributing to the advancement of sustainable separation technologies for DES-based biomass processing applications.

Science & Technology - Other Topics↗
DOE OSTI2026

Time Correlations from Steady-State Expectation Values

Recovering properties of correlation functions is typically challenging. On the one hand, experimentally, it requires measurements with a temporal resolution finer than the system’s dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a system parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable, and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to the experimental characterization of ultrafast systems and to the theoretical analysis of many-body models whose dynamics are hard to compute.

Górecki, Wojciech [INFN, Pavia] (ORCID:00000001991↗
DOE OSTI2026

Analysis and Overview of Hybrid Wired and Wireless Bi-Directional EV Charger Systems

Here, this paper analyzes and overviews hybrid wired and wireless bi-directional Electric Vehicle (EV) charging systems with a primary focus on resonant compensation methods that enable a unified power conversion architecture. Four compensation configurations based on series–series and LCC–LCC resonant networks are systematically evaluated for both wired transformer-based and wireless coupler-based operation. The analysis examines how coupling conditions, resonant component selection, and auxiliary compensation tuning influence voltage gain characteristics, resonant tank current magnitude and phase, and operating frequency requirements. Normalized frequency-domain results are presented to directly compare reactive current behavior and voltage regulation capability under wired and wireless operating conditions. A 60 kW bi-directional charger case study is used to demonstrate the feasibility of retaining a common hardware platform while accommodating distinct coupling scenarios through compensation tuning rather than structural modification. The presented results provide design-oriented insights into resonant network selection and compensation strategies for scalable and flexible hybrid EV charging systems.

Hybrid↗
DOE OSTI2025

Energy filtering–induced ultrahigh thermoelectric power factors in Ni 3 Ge

Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Innovative pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh power factors in Ni 3 Ge-based systems through an unconventional thermoelectric materials design principle. When overlapping flat and dispersive bands are engineered to the Fermi level, charge carriers can undergo intense interband scattering, yielding an energy filtering effect similar to what has long been predicted in certain nanostructured materials. Via a multistep DFT-based screening method developed here, we find a family of L1 2 -ordered binary compounds with ultrahigh power factors up to 11 mW m −1 K −2 near room temperature, which are driven by an intrinsic phonon-mediated energy filtering mechanism. Our comprehensive experimental and theoretical study of these intriguing materials paves the way for understanding and designing high-performance scattering-tuned metallic thermoelectrics.

Science & Technology - Other Topics↗
DOE OSTI2026

Bacterial Bioleaching and Biorecovery for Biomining Unconventional Rare Earth Element Feedstocks

Bacterial metabolic interactions with rare earth elements (REEs) can be harnessed for biomining unconventional feedstocks like abandoned coal-mine drainage (AMD). Pennsylvania has ~500 AMD passive remediation systems that can precipitate REE rich solids. REEs include yttrium and the lanthanide series that are used in modern energy and technology. Bacteria that metabolically interact with REEs can be used for biomining in an affordable efficient process that does not require hazardous chemical additives. Currently, the microbial metal mechanisms that contribute to REE biorelease and biorecovery are poorly understood. Our work shows acidogenic bacterial isolates (Bacillus mycoides JR07 and Bacillus pseudomycoides KB7) successfully bioleach a mixed REE solution from AMD solids by their organic acid production and biofilm formation. Further, our work shows the potential for bacterial lanthanide-dependent enzymes to recover lanthanides from a mixed REE solution; here we have bacterial isolate Methylobacterium sp. B3 that can recover soluble lanthanum. Whole genome sequencing of Methylobacterium sp. B3 predict lanthanide-dependent methanol dehydrogenase XoxF. Understanding the microbial metabolism and genes involved in the REE release and recovery is crucial to optimize the biomining of AMD solids. Our work addresses the growing need to develop novel REE mining methods from unconventional feedstocks.

biogeochemistry↗
DOE OSTI2026

Energy-Optimal Vehicle Longitudinal Motion Control via Pontryagin’s Minimum Principle and Ultra-Local Model

Longitudinal vehicle motion control is essential for enhancing performance and optimizing a vehicle’s energy usage. However, it remains a challenging task due to the nonlinear and uncertain nature of vehicle dynamics, along with varying driving conditions. This paper presents a novel ultra-local optimal control approach based on Pontryagin’s Minimum Principle (PMP) that circumvents the need for detailed system identification by employing an ultra-local model. The control objective is to minimize the total energy consumption under boundary conditions while ensuring smooth traction force generation. The proposed approach is evaluated using a high-fidelity vehicle model in three representative scenarios: (i) nominal driving, (ii) a change in tire road friction coefficient (TRFC) from 0.5 to 0.65 and road slope from 0% to 5% during the maneuver, with target velocity unchanged, and (iii) a change in target velocity from 20 m/s to 0 m/s during the maneuver, while maintaining nominal TRFC and slope conditions. The simulation results demonstrate that the proposed method delivers robust performance, effectively balancing consumption and tracking accuracy in all tested scenarios.

Waleed khan, Muhammad [The University of Texas at ↗
DOE OSTI2025

Polaron catastrophe within quantum acoustics

The quantum acoustic framework has recently emerged as a nonperturbative, coherent approach to electron–lattice interactions, uncovering rich physics often obscured by perturbative methods with incoherent scattering events. Here, we model the strongly coupled dynamics of electrons and acoustic lattice vibrations within this framework, representing lattice vibrations as coherent states and electrons as quantum wave packets, in a manner distinctively different from tight-binding or discrete hopping-based approaches. We derive and numerically implement electron backaction on the lattice, providing both visual and quantitative insights into electron wave packet evolution and the formation of acoustic polarons. We investigate polaron binding energies across varying material parameters and compute key observables—including mean square displacement, kinetic energy, potential energy, and vibrational energy—over time. Our findings reveal the conditions that favor polaron formation, which is enhanced by low temperatures, high deformation potential constants, slow sound velocities, and high effective masses. Additionally, we explore the impact of external electric and magnetic fields, showing that while polaron formation remains robust under moderate fields, it is weakly suppressed at higher field strengths. These results deepen our understanding of polaron dynamics and pave the way for future studies into nontrivial transport behavior in quantum materials.

Science & Technology - Other Topics↗
DOE OSTI2026

Automation of Solid Oxyde Electrolyzer Cell (SOEC) & Stack Assembly

The work performed under this agreement before the No/Go decision amounted to the following: 1. Preliminary manufacturing requirements defined by business sensitivity, baseline processes & risk assessment; 2. Process & materials development, in-line gauge exploration, and preliminary automation work used to reduce risk & further refine equipment specifications; 3. “Request for Quote” issued to multiple suppliers for major equipment; 4. Application specific equipment, hardware, and fixturing will be more beneficial to fabricate inhouse; 5.Current proposals & estimates meet cycle time, capital spend, & direct labor; space is on target but requires awareness; 6. Team will continue to explore opportunities to reduce risk (dry time, traceability); 7. Go / No-Go, Purchase Orders, Equipment build & commissioning next All other future task were not completed because during the Go /No-Go decision it was confirmed this project was a "No-Go" and did not proceed past BP1; these included the following: 1. Preliminary manufacturing requirements defined by business sensitivity, baseline processes & risk assessment; 2. Process & materials development, in-line gauge exploration, and preliminary automation work used to reduce risk & further refine equipment specifications; 3. “Request for Quote” issued to multiple suppliers for major equipment; 4. Application specific equipment, hardware, and fixturing will be more beneficial to fabricate inhouse; 5. Current proposals & estimates meet cycle time, capital spend, & direct labor; space is on target but requires awareness; 6. Team will continue to explore opportunities to reduce risk (dry time, traceability) In final preparation of the termination of the Automation of Solid Oxyde Electrolyzer Cell (SOEC) & Stack Assembly, Cummins has purchased no equipment with government funds, and there is no government-owned property in Cummins possession related to this project. Minimal labor and travel were completed and paid. This acts as the Final technical report and concludes our business with DOE on this grant.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Flexible and Extensive Platinum Ion Gel Condensers for Programmable Catalysis

Catalytic condensers composed of ion gels separating a metal electrode from a platinum-on-carbon active layer were fabricated and characterized to achieve more powerful, high surface area dynamic heterogeneous catalyst surfaces. Ion gels comprised of poly(vinylidene difluoride)/1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide were spin coated as a 3.8 μm film on a Au surface, after which carbon sputtering of a 1.8 nm carbon film and electron-beam evaporation of 2 nm Pt clusters created an active surface exposed to reactant gases. Electronic characterization indicated that most charge condensed within the Pt nanoclusters upon application of a potential bias, with the condenser device achieving a capacitance of ∼20 μF/cm 2 at applied frequencies of up to 120 Hz. The maximum charge of ∼10 14 |e – | cm –2 was condensed under stable device conditions at 200 °C on catalytic films with ∼10 15 sites cm –2 . Grazing incidence infrared spectroscopy measured carbon monoxide adsorption isobars, indicating a change in the CO* binding energy of ∼19 kJ mol –1 over an applied potential bias of only 1.25 V. Condensers were also fabricated on flexible, large area Kapton substrates allowing stacked or tubular form factors that facilitate high volumetric active site densities, ultimately enabling a fast and powerful catalytic condenser that can be fabricated for programmable catalysis applications.

Catalysis↗
DOE OSTI2026

Thin Film Synthesis of SrZn2P2 with SrI2 Post-Annealing for Enhanced Crystallinity and Optoelectronic Quality

Ternary Zintl phosphides are promising light-absorbing semiconductors for thin-film optoelectronic applications, but strategies for controlling their microstructure and optoelectronic quality remain underexplored. Here, we report the synthesis of phase-pure SrZn2P2 thin films using radio-frequency co-sputtering in a PH3 + Ar atmosphere and investigate the impact of post-growth processing on their structural and optical properties. Grazing-incidence X-ray scattering and Raman spectroscopy confirm the formation of crystalline SrZn2P2 films over a finite compositional window. Optical measurements reveal clear absorption near the direct-band-gap energy (~1.8 eV) and near-band-edge photoluminescence. Further, we have studied the effects of chemically compatible halide-assisted annealing. It is found that SrI2 treatments lead to pronounced grain growth and reduced diffraction peak broadening while preserving phase purity, in contrast to rapid thermal or forming-gas annealing. Notably, annealing with SrI2 at 450 degrees C significantly enhances both the intensity and spatial uniformity of the photoluminescence, thus connecting the observed microstructural consolidation with improved radiative recombination. Our study demonstrates that halide-assisted annealing provides an effective pathway for microstructural control in SrZn2P2 thin films and highlights a generalizable processing strategy for advancing Zintl phosphide semiconductors toward optoelectronic applications.

14 SOLAR ENERGY↗
DOE OSTI2024

SPT clusters with DES and HST weak lensing. II. Cosmological constraints from the abundance of massive halos

We present cosmological constraints from the abundance of galaxy clusters selected via the thermal Sunyaev-Zel’dovich (SZ) effect in South Pole Telescope (SPT) data with a simultaneous mass calibration using weak gravitational lensing data from the Dark Energy Survey (DES) and the Hubble Space Telescope (HST). The cluster sample is constructed from the combined SPT-SZ, SPTpol ECS, and SPTpol 500d surveys, and comprises 1,005 confirmed clusters in the redshift range 0.25–1.78 over a total sky area of 5200 deg 2 . We use DES Year 3 weak-lensing data for 688 clusters with redshifts 𝑧 < 0.95 and HST weak-lensing data for 39 clusters with 0.6 < 𝑧 < 1.7. The weak-lensing measurements enable robust mass measurements of sample clusters and allow us to empirically constrain the SZ observable-mass relation without having to make strong assumptions about, e.g., the hydrodynamical state of the clusters. For a flat Λ⁢ CDM cosmology, and marginalizing over the sum of massive neutrinos, we measure Ω m = 0.286 ± 0.032, 𝜎 8 = 0.817 ± 0.026, and the parameter combination 𝜎 8 ⁢(Ω m /0.3) 0.25 = 0.805 ± 0.016. Our measurement of 𝑆 8 ≡ 𝜎 8 ⁢$\sqrt{Ω_{m}/0.3}$ = 0.795 ± 0.029 and the constraint from Planck CMB anisotropies (2018 TT, TE, EE+lowE) differ by 1.1⁢𝜎. In combination with that Planck dataset, we place a 95% upper limit on the sum of neutrino masses ∑𝑚 𝜈 < 0.18 eV. When additionally allowing the dark energy equation of state parameter 𝑤 to vary, we obtain 𝑤 = −1.45 ± 0.31 from our cluster-based analysis. In combination with Planck data, we measure 𝑤 =−1.3⁢4$^{+0.22}_{−0.15}$, or a 2.2⁢𝜎 difference with a cosmological constant. We use the cluster abundance to measure 𝜎8 in five redshift bins between 0.25 and 1.8, and we find the results to be consistent with structure growth as predicted by the Λ⁢ CDM model fit to Planck primary CMB data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Laser activation of single group-IV colour centres in diamond

Abstract Spin-photon interfaces based on group-IV colour centres in diamond offer a promising platform for quantum networks. A key challenge in the field is realising precise single-defect positioning and activation, which is crucial for scalable device fabrication. Here we address this problem by demonstrating a two-step fabrication method for tin vacancy (SnV − ) centres that uses site-controlled ion implantation followed by local femtosecond laser annealing with in-situ spectral monitoring. The ion implantation is performed with sub-50 nm resolution and a dosage that is controlled from hundreds of ions down to single ions per site, limited by Poissonian statistics. Using this approach, we successfully demonstrate site-selective creation and modification of single SnV − centres. Our in-situ spectral monitoring opens a window onto materials tuning at the single defect level, and provides new insight into defect structures and dynamics during the annealing process. While demonstrated for SnV − centres, this versatile approach can be readily generalised to other implanted colour centres in diamond and wide-bandgap materials.

Science & Technology - Other Topics↗