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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Enabling Ultra-Compact, Lightweight, Efficient, and Reliable 6.6 kW On-Board Bi-Directional Electric Vehicle Charger with Advanced Topology and Control

The research explored new topologies, control methods, mechanical integration, and thermal management methods for electric vehicle (EV) on-board chargers. The team investigated capacitor-based power conversion, leveraging the high energy densities inherent to capacitive energy storage compared to inductive methods. The proposed topologies simultaneously enabled high power density and high efficiency of the design. The proposed architecture was demonstrated in a 6.6 kW bi-directional charger prototype. The research pursued several directions to improve system performance. Innovative topologies were studied for both the main power conversion stage as well as the single-phase twice-line-frequency energy buffer. To ensure robust and efficient operation, new control methods were developed to integrate these two subsystems. To achieve high power density in the full system solution, the mechanical structure of the charger is highly optimized to maximally fill the converter box volume. In parallel with the mechanical design effort, the converter was packaged with high-performance cooling methods which removed heat from key areas of power dissipation in the converter. The thermal management system was optimized to minimize its weight and volume, ultimately motivating the design of a custom additively manufactured cold-plate. The full system achieves a peak power of 7 kW with less than 0.3% total harmonic distortion (THD) and greater than 0.994 power factor in power factor correction (PFC) operation, corresponding to a total box-volume power density of 47.9 kW/L and gravimetric power density of 24.6 W/g. The system achieves a peak efficiency of 98.9%, with 97.9% efficiency at maximum power.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Cooperative Education

Los Alamos National Laboratory (LANL) is a multidisciplinary national laboratory that conducts research and development in national security, engineering, materials science, computational modeling, and advanced manufacturing. The laboratory develops innovative technologies to address complex scientific and engineering challenges. This project focuses on the development and evaluation of high-performance absorbing structures through computational design, simulation, and engineering analysis. Absorbing structures are used in applications where damage mitigation, structural protection, and material efficiency are critical performance requirements. The increasing demand for lightweight, high-strength, and highly efficient structural systems has created a need for improved design methodologies capable of maximizing absorption while minimizing weight and material usage. The project utilizes advanced engineering software, including 3D CAD software and FEA, to generate and optimize structural concepts. Computational simulations are performed to evaluate structural behavior under loading conditions, while mathematical analyses are conducted using Python-based tools as well as established analytical equations from material and structural mechanics. The project benefits LANL by supporting the development of advanced design methodologies and improving the understanding of material and structural performance. During the internship term, a significant portion of the design development, simulation, and data analysis activities will be completed. Success of the project depends on collaboration among engineering mentors and technical staff members. Work will be conducted at Los Alamos National Laboratory using laboratory computing resources and engineering software.

42 ENGINEERING↗
DOE OSTI2024

Sub-terahertz optomechanics

We demonstrate optomechanics in the sub-terahertz regime. An optical racetrack resonator, patterned from thin-film lithium niobate, is suspended to support mechanical structures oscillating at these extremely high frequencies, which are read out through cavity optomechanical coupling. Our hybrid platform paves the way for advancing mechanical systems in the quantum regime at elevated temperatures.

Xie, Jiacheng (ORCID:0000000287977871)↗
DOE OSTI2026

Sparsomycin inhibits translation through a conserved mechanism across all domains of life

Abstract Sparsomycin (SPA) is a broad-spectrum inhibitor of protein synthesis with activity across all three domains of life. Although SPA has long been known to target the ribosomal peptidyl transferase center (PTC), previous structural studies suggested that SPA binds differently to bacterial ribosomes compared to their archaeal and eukaryotic counterparts—an unexpected conclusion given the high evolutionary conservation of the ribosomal catalytic center. Here, we show that SPA inhibits a majority of elongation-competent bacterial ribosomal complexes and present X-ray crystal structures of Thermus thermophilus 70S ribosomes stalled by SPA at the initiation and early elongation stages of translation. These structures reveal that SPA binds to the bacterial ribosome in a manner essentially identical to that observed in archaeal and eukaryotic ribosomes, establishing a unified structural mechanism of SPA action across all domains of life. In this conserved binding mode, SPA occupies the A-site cleft of the PTC and forms an extensive network of interactions with universally conserved ribosomal RNA nucleotides and the CCA-end of the P-site transfer RNA (tRNA), thereby stabilizing the peptidyl-tRNA substrate while sterically blocking accommodation of an incoming aminoacyl-tRNA. By clarifying the mode of action of SPA on the bacterial ribosome, our work provides a structural framework for the rational design of SPA derivatives with improved potency and bacterial specificity.

Paranjpe, Madhura N [Department of Biological Scie↗
DOE OSTI2026

Applications of Decellularized Plant Tissues in Regenerative Medicine and Tissue Engineering

The development of biomaterials capable of supporting complex tissue growth remains a central challenge in regenerative medicine and tissue engineering, particularly in replicating the structural, mechanical, and transport functions of native extracellular matrices. While decellularized animal tissues have demonstrated significant success as scaffolds for tissue engineering, they are still constrained by cost, immunogenicity, and ethical concerns. In recent years, decellularized plant tissues have emerged as a compelling alternative scaffold platform due to their inherent vascular architectures, ethical sourcing, tunable mechanical properties, cytocompatibility, and sustainability. This review summarizes current strategies for the decellularization of plant tissues, including chemical, enzymatic, and physical approaches, and discusses how these methods preserve plant cell wall structure while removing immunogenic components. Advances in surface loading and functionalization, including protein coatings, oxidation, nanoparticle incorporation, peptide conjugation, and bioactive molecule loading, have further enhanced cell adhesion, differentiation, biodegradability, and immunomodulation. Recent applications of decellularized plant scaffolds in cardiac, skeletal muscle, bone, nerve, and wound healing contexts are reviewed, highlighting proof-of-concept successes and remaining challenges. Beyond therapeutic applications, plant-derived scaffolds have also enabled physiologically relevant in vitro models for vascular biology, mechanotransduction, cancer, metabolic tissues, and drug response studies. Collectively, these advances position decellularized plant tissues as versatile, low-cost, and ethically favorable biomaterials with growing relevance for both regenerative medicine and tissue modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Atomic-scale structure of ZrO 2 : Formation of metastable polymorphs

Metastable phases can exist within local minima in the potential energy landscape when they are kinetically “trapped” by various processing routes, such as thermal treatment, grain size reduction, chemical doping, interfacial stress, or irradiation. Despite the importance of metastable materials for many technological applications, little is known about the underlying structural mechanisms of the stabilization process and atomic-scale nature of the resulting defective metastable phase. Investigating ion-irradiated and nanocrystalline zirconia with neutron total scattering experiments, we show that metastable tetragonal ZrO 2 consists of an underlying structure of ferroelastic, orthorhombic nanoscale domains stabilized by a network of domain walls. The apparent long-range tetragonal structure that can be recovered to ambient conditions is only the configurational ensemble average of the underlying orthorhombic domains. This structural heterogeneity with a distinct short-range order is more broadly applicable to other nonequilibrium materials and provides insight into the synthesis and recovery of functional metastable phases with unique physical and chemical properties.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Multi-scale structural analysis of swift heavy ion-irradiated ZrO 2 and HfO 2

The radiation-induced monoclinic-to-tetragonal phase transition in ZrO 2 and HfO 2 has been the subject of many investigations, but the transformation pathways and underlying structural mechanisms are still not well understood. In this study, microcrystalline powder samples of ZrO 2 and HfO 2 were irradiated with 946 MeV and 1470 MeV Au ions to a wide fluence range up to 3 × 10 13 ions/cm 2 . To characterize beam-induced structural modifications across all spatial length scales, complementary experimental techniques such as synchrotron X-ray diffraction and spallation neutron total scattering were used. The phase evolution of the tetragonal polymorph with increasing ion fluence is accurately described by a heterogeneous track-overlap model that incorporates both direct- and double-impact processes. These damage accumulation processes are an expression of a core-shell ion track morphology that depends on irradiation conditions and target material. Neutron pair distribution function analysis revealed that ion-beam-induced tetragonal ZrO 2 is merely a configurational average of short-range orthorhombic (Pbcn) domains stabilized by a dense network of domain walls. Furthermore, this knowledge is critical for a better understanding of how crystalline-to-crystalline phase transformations proceed at the atomic scale under extreme conditions.

Monoclinic-to-tetragonal phase transformation↗
DOE OSTI2025

A comprehensive review on valorization of chestnut processing wastes into bio‐based composites and bioplastics

Abstract This review examines the characterization and utilization of chestnut processing wastes (35%) in the production of bioplastics and biocomposites. In this review, a Web of Science search without any publishing year restriction on the biochemical compositions of all the components of Castanea sativa . The obtaining of bioplastics and biocomposites based on C. sativa was reviewed. First, it highlights the biochemical composition and antioxidant properties of chestnut fruit, shell, burrs, leaves, flowers, and wood focusing on the most important compounds, such as phenolic acids, flavonoids, carbohydrates, Klason lignin, cellulose, and glucan, which can enhance the properties of these materials. Then the review covers using several chestnut extracts and fillers in bioplastics production through solvent casting technique. The mechanical, structural, bioactive properties, and moisture content were optimized through the composition and production. The color, UV absorption, antioxidant, and antimicrobial activity were also discussed. Biocomposites reinforced with chestnut burs, shells, or wood flour increased the intended properties. The enhancements in tensile strength, elastic modulus, and the effects of a pre‐treatment were evaluated. Additionally, it discusses material recovery, recycling, and reuse, particularly how it affects the biodegradability of composites incorporating chestnut waste residues. Highlights Chestnut fruit, shells, and burrs are rich in starch, lignin, and cellulose. The waste of chestnut processing can be used in bioplastics and biocomposites. Chestnut‐based films and biocomposites exhibit promising mechanical properties. The antimicrobial activity, making films, and composites proper for food packaging. New techniques boost performance, offering alternatives to conventional plastics.

Silva, Simão B. [REQUIMTE/LAQV, ISEP, Polytechnic ↗
DOE OSTI2025

Insight into the deformation features and capacity loss mechanisms of lithium-ion pouch cells under spherical indentation conditions

Mechanical deformation under extreme conditions is one of the important reasons for the failure of lithium-ion batteries in automotive application. However, the deformation features and component failure of lithium-ion cells to external loading has never been a design consideration. Here, in this study, we conduct spherical indentation tests on a dozen of lithium-ion cells with different capacities under different control mode conditions to investigate their deformation features and capacity loss mechanisms. The experimental results show that, under mechanical deformation conditions, internal faults of cells occur in stages, and energy accumulation and sudden release are two key processes of cell's mechanical failure. The cells' state of charge is the main factor affecting their thermal runaway behaviors. In addition, a finite element model is developed to simulate the deformation features and the failure mechanism of key components of lithium-ion pouch cells; the 3D x-ray computed tomography is employed to demonstrate its internal configuration. With this model, the force-strain response, the deformation features as well as the size of the failure area of lithium-ion cells under spherical indentation conditions are accurately predicted. In 3D x-ray computed tomography images, unique mud cracks in cooper current collector are observed, and the influence mechanisms of the isolated fragments on the cell capacities are revealed. These results may provide useful information for the mechanical structure design of the components of lithium-ion pouch cells.

25 ENERGY STORAGE↗
DOE OSTI2024

On the anatomy of acoustic emission

Abrupt, local frictional fault failure comprises a displacement that is normally accompanied by acoustic emission (AE)—an impulsive elastic wave broadcast with an amplitude proportional to particle velocity. The aggregate of these displacements is the basic fault motion. In laboratory shear experiments, the examination of a sequence of laboratory earthquakes includes continuous measurements of fault motion and the associated AE that is broadcast. From these measurements, connections between the fault motion and cumulative sum of the AE amplitude can be identified. The composition of the AE broadcasts reveals inhomogeneity in the fault mechanical structure from which they arise. This inhomogeneity can be decomposed into a time invariant AE component and an articulated AE component. The articulated AE component serves as a “state of the fault diagnostic” that follows a distinctive pattern to fault failure. Thus, the articulated AE component can be used directly to monitor the state of the fault.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

NeuroSEM: A hybrid framework for simulating multiphysics problems by coupling PINNs and spectral elements

Multiphysics problems that are characterized by complex interactions among fluid dynamics, heat transfer, structural mechanics, and electromagnetics, are inherently challenging due to their coupled nature. While experimental data on certain state variables may be available, integrating these data with numerical solvers remains a significant challenge. Physics-informed neural networks (PINNs) have shown promising results in various engineering disciplines, particularly in handling noisy data and solving inverse problems in partial differential equations (PDEs). However, their effectiveness in forecasting nonlinear phenomena in multiphysics regimes, particularly involving turbulence, is yet to be fully established. Here, this study introduces NeuroSEM, a hybrid framework integrating PINNs with the highfidelity Spectral Element Method (SEM) solver, Nektar++. NeuroSEM leverages the strengths of both PINNs and SEM, providing robust solutions for multiphysics problems. PINNs are trained to assimilate data and model physical phenomena in specific subdomains, which are then integrated into the Nektar++ solver. We demonstrate the efficiency and accuracy of NeuroSEM for thermal convection in cavity flow and flow past a cylinder. The framework effectively handles data assimilation by addressing those subdomains and state variables where the data is available. We applied NeuroSEM to the Rayleigh-B´enard convection system, including cases with missing thermal boundary conditions and noisy datasets. Finally, we applied the proposed NeuroSEM framework to real particle image velocimetry (PIV) data to capture flow patterns characterized by horseshoe vortical structures. Our results indicate that NeuroSEM accurately models the physical phenomena and assimilates the data within the specified subdomains. The framework’s plug-and-play nature facilitates its extension to other multiphysics or multiscale problems. Furthermore, NeuroSEM is optimized for efficient execution on emerging integrated GPU-CPU architectures. This hybrid approach enhances the accuracy and efficiency of simulations, making it a powerful tool for tackling complex engineering challenges in various scientific domains.

42 ENGINEERING↗
DOE OSTI2025

Stability, electronic quantum states, and magnetic interactions of Er 3+ ions in Ga 2 ⁢O 3

Here, we report an ab initio study of phase stability, defect formation, electronic structure, and multiple magnetic, Dzyaloshinskii-Moriya, optical, hyperfine, and crystal field interactions in erbium (Er)-doped wide band gap 𝛼- and 𝛽-gallium oxides (Ga 2 ⁢O 3 ), critically important to make a foundation for both optoelectronic and quantum information applications. The chemical, structural, mechanical, and dynamical stabilities of the pristine phases are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon frequencies. The phonon dispersions indicate that the Ga-O bonds are uniform in the 𝛼-phase, while they vary in the 𝛽-phase due to the anisotropic polyhedral movement. The defect formation energy analysis confirms that both Er-doped 𝛼- and 𝛽−Ga 2 ⁢O 3 prefer Er 3+ (neutral) state. The underestimated band gaps of the pristine phases from standard density functional theory (DFT) calculations as compared to experimental values are corrected by employing the hybrid functional calculations, resulting in the indirect band gaps of 5.21 eV in 𝛼−Ga 2 ⁢O 3 and 4.94 eV in 𝛽−Ga 2 ⁢O 3 . The site preference energy analysis indicates partial occupation of Er in the octahedral site of Ga. The anisotropic nature of hyperfine tensor coefficients of Er is similar in both phases, which may be due to the occupation of Er in the same octahedral Ga site. On the other hand, the calculated magnetic exchange interaction between two Er dopants is negative for 𝛼 and positive for 𝛽, indicating an antiferromagnetic (AFM) ground state in the former and a ferromagnetic (FM) ground state in the latter. Large values of Dzyaloshinskii-Moriya interactions (DMIs) are obtained along the 𝑥 direction in the 𝛼 and along the 𝑦 direction in the 𝛽. The large DMI may support exotic magnetic textures, a promising direction for spintronic applications. The analysis of dielectric constants and refractive indices of both pristine and Er-doped phases shows a good agreement with available experimental values. The calculated optical anisotropy is slightly higher in 𝛽 than those in 𝛼, which is due to the involvement of lower symmetry in 𝛽. The crystal field coefficients (CFCs) calculated from DFT are used to analyze 4⁢𝑓 multiplets and 4⁢𝑓 −4⁢𝑓 transitions. Thus calculated lowest energy level of the first excited state to the lowest energy level of the ground state is about 1.53 µ⁢m, which is in a good agreement with available experiments, and it falls within the quantum telecommunication wavelength range.

3-dimensional systems↗
DOE OSTI2025

DuctGPT: A Generative Transformer for Forward Screening of Ductile Refractory Multi-Principal Element Alloys

Designing ductile materials for extreme environments such as fusion reactors requires a deep understanding of the complex interplay between electronic structure, mechanical stability, and wide compositional space. Here, in this work, we introduce DuctGPT, a physics-informed, GPT-powered machine learning platform that enables rapid and accurate prediction of ductility across a wide range of refractory multi-principal element alloys (MPEAs). Trained on both experimental and high-fidelity computational data, DuctGPT integrates descriptors such as density of states at the Fermi level, elastic constants, and valence electron concentration to capture the fundamental mechanisms governing ductile versus brittle behavior. Using this framework, we screen over 1000 compositions in of body-centered cubic (BCC) MPEAs, including two new alloy classes, i.e., NbTa-rich (NbTa $>$ 50 at.%) NbTa-Ti-V and W-rich ($>$ 50 at.%) W-Ti-V MPEAs, to rapidly identify promising alloy compositions with enhanced ductility. Validation against experimental data confirms the model's ability to predict ductility with high fidelity and low uncertainty. By leveraging conversational AI and robust physical modeling, DuctGPT provides a blueprint for the next generation of alloy design assistants, enabling human-AI collaboration in the accelerated discovery of ductile, high-performance materials for fusion, aerospace, and advanced manufacturing.

AI/ML↗
DOE OSTI2024

Exploring the potential and impact of single-crystal active materials on dry-processed electrodes for high-performance lithium-ion batteries

Roll-to-roll powder-to-film dry processing (DP) and single-crystal (SC) active materials (AMs) with many advantages are two hot topics of lithium-ion batteries (LIBs). However, DP of SC AMs for LIBs is rarely reported. Consequently, the impact of SC AMs on dry-processed LIBs is not well understood. Herein, for the first time, via a set of experimental and theoretical studies of the conventional polycrystalline-AM- and SC-AM-based DPed electrodes (DPEs), this work not only reports a high-performance dry SC-AM cathode for LIB manufacturing, but also establishes some fundamental understanding of SC-based dry-processed electrodes, including their morphology, structure, mechanical strength, electronic conductivity and LIB electrochemical behavior. Further, the results suggest that DP of SC AMs is promising, which can dramatically improve the electrochemical kinetics at electrode level and particle level. Specifically, for the rate capability and long-term cyclability in full cells, SC DPEs exhibit a discharge specific capacity of 152.1 mAh g -1 at 1C and a capacity retention rate of 79.9 % at C/3 over 500 cycles, which are superior to those of PC DPEs (135.6 mAh g -1 and 68.3 %) at the same conditions and are further confirmed by the simulation data from the theoretical modelling study. Therefore, this comprehensive work marks a significant milestone for DP strategy and SC AMs, enlightening future research and development of LIB manufacturing.

25 ENERGY STORAGE↗
DOE OSTI2025

Expanding the interlayer spacing of MXene through nanoarchitecture design

MXenes, a diverse class of two-dimensional transition metal carbides and nitrides with distinct surface chem istries, offer remarkable electrochemical and physicochemical properties. Yet, their performance can be hindered by the intrinsic restacking of layers, which restricts surface activity. This review outlines recent advances in interlayer spacing modulation strategies designed to overcome this limitation. A wide range of guest spe cies–including mono- and polyatomic ions, small molecules, low-dimensional nanomaterials, and polymers–are discussed with respect to their intercalation mechanisms, structural effects, and capacity to introduce functional enhancements. These intercalating species interact with MXene via electrostatic forces, hydrogen bonding, redox reactions, or covalent linkages, resulting in stable, expanded nanoarchitectures. The influence of expanded spacing on capacitive behavior is briefly highlighted to illustrate its practical relevance. Although Ti 3 C 2 T x is currently the most extensively investigated MXene, applying these interlayer engineering strategies to other MXene compositions will be essential for accessing a wider range of properties and functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Investigation of electrode-electrolyte interfaces to enable non-flammable Li-ion batteries operating up to 125°C with liquid electrolyte

Non-flammable and high-temperature stable ionic liquid (IL)-based electrolytes could eliminate catastrophic battery failures and improve battery safety, but their poor electrochemical interaction with the LiNi x Mn y Co z O 2 (NMC) family of cathodes is a long-standing problem due to severe parasitic reactions at high temperature. Understanding surface and bulk structural mechanisms of NMC-type cathodes at elevated operational temperature is of paramount importance to facilitate stable electrochemical performance. Here, we report a non-flammable phosphonium IL-based cell chemistry that offers stable electrode-electrolyte interfaces, leading to electrochemical performance up to 125°C and high-temperature safety. We combine electrochemistry with multimodal X-ray spectroscopy methods to understand interfaces at elevated temperature (100°C). This nanoscale understating enables a proof-of-concept high-temperature cylindrical cell (14500), and the design achieves an average Coulombic efficiency of ≈99.5% up to 300 cycles at 100°C. The results ascertain the significance of depth-dependent degradation at the interface, guiding room-temperature Li-ion technology toward extreme-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Molecular-Level Insights into the Influence of Ionic Liquids on the Structure and Dynamics of Neutral and Charged Polyimides

We use all-atom molecular dynamics simulations to investigate how increasing ionic functionalization influences polyimide (PI) behavior in ionic liquid (IL) solvation environments. Here, we examine three polymer systems with varying charge densities: a neutral polyimide [N−PI] containing imidazole rings and progressively introduce charge through quaternization to create singly [C−PI] + and doubly charged [C−2PI] 2+ variants across a wide range of IL concentration (0−90 wt %). Through comprehensive structural, mechanical, and electrostatic analyses, we reveal that polymer charge density plays a central role in shaping IL organization and interaction with the polymer matrix. At low IL content, charged systems exhibit strong electrostatic complexation, leading to chain compaction, localized ESP environments, and elevated dielectric constants. As IL concentration increases, the effect of the different polymer charge states becomes less significant. Notably, an intermediate composition regime at approximately 50 wt % IL is associated with changes in IL-rich domain connectivity and overall system behavior across all three PI systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design and Analysis of the Open-Surface Slow Li Flow Divertor and Comparison to the Fast Li Flow Divertor

In the ongoing U.S. project, “Liquid Metal Plasma Facing Components,” sponsored by the U.S. Department of Energy, efforts have been taken to develop two open-surface divertor designs for the Fusion Nuclear Science Facility using liquid lithium (Li) as a heat and particle flux removal media. The main focus of this study is the design and analysis of a slow (~1 mm/s) and thin (<1 mm) open-surface Li flow divertor with a Li-cooled substrate, which is then compared with an earlier design of a fast (up to 10 m/s) and thick (~0.5 cm) Li flow divertor with the substrate cooled with helium. The slow Li flow divertor design is based on the original LiWall concept developed at the Princeton Plasma Physics Laboratory. Such a thin and slow Li layer can remove the particle flux by reducing the recycling flux, while the heat flux is removed mainly through the heat sink located beneath. In the present study, the heat sink is provided through a Li cooling flow inside the substrate of reduced activation ferritic/martensitic steel. By performing a multiphysics analysis with COMSOL that included liquid-metal magnetohydrodynamics (MHD), heat transfer, and structural mechanics, the impact of various factors on the divertor heat removal capability, such as Li flow velocity, MHD effects, and inlet velocity boundary condition, were examined. Based on comparisons of the two divertor designs, it was shown that the fast-flow divertor significantly outperformed the slow-flow design, whose heat removal capability was limited to ~1 to 2 MW/m2.

Jiang, Yuchen [ORNL] (ORCID:0000000283280284)↗