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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

AlignOT: An Optimal Transport Based Algorithm for Fast 3D Alignment With Applications to Cryogenic Electron Microscopy Density Maps

Aligning electron density maps from Cryogenic electron microscopy (cryo-EM) is a first key step for studying multiple conformations of a biomolecule. As this step remains costly and challenging, with standard alignment tools being potentially stuck in local minima, we propose here a new procedure, called AlignOT, which relies on the use of computational optimal transport (OT) to align EM maps in 3D space. By embedding a fast estimation of OT maps within a stochastic gradient descent algorithm, our method searches for a rotation that minimizes the Wasserstein distance between two maps, represented as point clouds. Here, we quantify the impact of various parameters on the precision and accuracy of the alignment, and show that AlignOT can outperform the standard local alignment methods, with an increased range of rotation angles leading to proper alignment. We further benchmark AlignOT on various pairs of experimental maps, which account for different types of conformational heterogeneities and geometric properties. As our experiments show good performance, we anticipate that our method can be broadly applied to align 3D EM maps.

3D alignment↗
DOE OSTI2026

Re-Evaluating Virtual Reality Manipulation Techniques for Precise Alignment of Complex 3D Objects

Prior research has developed a number of manipulation techniques that can achieve precise object placement in virtual reality, but studies of these techniques typically use simple objects. We conducted a study comparing two existing techniques, (AMP-IT and WISDOM), during alignment of objects with complex geometry to evaluate the potential influence of geometric complexity on performance, usability, workload and preference. Our findings indicate that participants had faster completion times and higher trial completion rates with AMP-IT on high-precision alignment tasks, contrary to earlier findings that used simple objects. Yet WISDOM is still preferred and considered more usable, despite increased workload and poorer performance, exposing participants' willingness to trade objective performance for comfort during use.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Digital Light Process 3D Printing of Magnetically Aligned Liquid Crystalline Elastomer Free–forms

Liquid crystalline elastomers (LCEs) are anisotropic soft materials capable of large dimensional changes when subjected to a stimulus. The magnitude and directionality of the stimuli-induced thermomechanical response is associated with the alignment of the LCE. Recent reports detail the preparation of LCEs by additive manufacturing (AM) techniques, predominately using direct ink write printing. Another AM technique, digital light process (DLP) 3D printing, has generated significant interest as it affords LCE free-forms with high fidelity and resolution. However, one challenge of printing LCEs using vat polymerization methods such as DLP is enforcing alignment. Here, we document the preparation of aligned, main-chain LCEs via DLP 3D printing using a 100 mT magnetic field. Systematic examination isolates the contribution of magnetic field strength, alignment time, and build layer thickness on the degree of orientation in 3D printed LCEs. Informed by this fundamental understanding, DLP is used to print complex LCE free-forms with through-thickness variation in both spatial orientations. Further, the hierarchical variation in spatial orientation within LCE free-forms is used to produce objects that exhibit mechanical instabilities upon heating. DLP printing of aligned LCEs opens new opportunities to fabricate stimuli-responsive materials in form factors optimized for functional use in soft robotics and energy absorption.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Alignment switching in 3D-printed smectic liquid crystal elastomers

Extrusion-based additive manufacturing has emerged as a powerful platform for designing shape-morphing materials through controlled orientation. However, existing approaches primarily rely on a single mode of flow-induced alignment, limiting orientation programmability. Herein, we present a direct-ink-writing approach for smectic liquid crystal elastics that exploits two distinct alignment modes within a single ink. The smectic ink exhibits shear- and temperature-dependent orientation switching, enabling molecular alignment either perpendicular or parallel to the print direction. Combined rheological, X-ray, and molecular dynamics analyses reveal that this alignment inversion arises from the preservation or collapse of smectic layers under flow. This reversible switching encodes both contractile and elongational actuation within individual filaments, greatly expanding the design freedom of printed liquid crystal elastomers. We demonstrate 2D and 3D structures with diverse programmed shape transformations, highlighting the potential of this platform for adaptive soft actuators and architected functional materials.

Lee, Jin Hyeong [Pusan National University, Busan,↗
DOE OSTI2025

Multi-X-point radiation and its dynamics in up/down asymmetry in plasma detachment regimes in Wendelstein 7-X

In Wendelstein 7-X (W7-X), stable plasma detachment in ECRH hydrogen plasmas is routinely achieved with the standard magnetic configuration, containing five magnetic islands in the scrape-off layer (SOL). Plasma detachment induced by intrinsic carbon impurities is characterized by a high radiation fraction (ƒ rad ) with significantly reduced divertor heat load and particle flux. In this work, we present the radiation dynamics during the detached plasma (DP) phase, such as the shift of radiation zones in radial and poloidal directions towards the X-points as ƒ rad increases (∼0.6–0.9), as well as the penetration of the radiation layer into the confinement region in the deep DP phase with ƒ rad approaching unity. In particular, a structure of multi-X-point radiation (multi-XPR) with an up/down asymmetry in the DP phase is highlighted, which is revealed by bolometer tomography and is further confirmed by video diagnostics. The multi-XPR structure forms helical 3D bands aligned with W7-X field periodicity. Field reversal experiments show that the brightest XPR displaces between the upper and lower SOL regions, suggesting the E× B drift effects. This paper presents the multi-XPR structure observed in the W7-X plasma in detail for the first time. A simplified model considering the influence of the poloidal E× B drift ( V d ) on the impurity flow in the SOL shows that the downstream drift toward the target or target shadow region ( V d < 0) decreases the impurity content, while the upstream drift toward the LCFS ( V d > 0) increases the impurity content. On this basis, the poloidal drift potentially leads to an up/down asymmetry of impurity density in the SOL despite the symmetry magnetic topology. The dynamics of the up/down asymmetry in the multi-XPR structure is also related to the magnitude V d /D (normalized to the impurity diffusivity), with an additional effect owing to the radial inward shift of the emission zone. These results provide new insights into impurity-induced detachment dynamics and provide a basis for improving 3D modeling of impurity transport, which typically does not consider drifts.

E × B drift↗
DOE OSTI2026

Automation of Laser Plasma Focused Ion Beam Microscopy for Next-Gen Energy Materials

Automation can revolutionize the use of ultrafast laser ablation and plasma-focused ion beam (PFIB) techniques for high-throughput, reproducible cross-sectioning and various sample preparation in materials characterization. As these methods become essential for analyzing complex energy materials and next-generation devices, efficient, standardized workflows are needed to minimize variability and enhance precision. This work highlights our advancements in developing automated processes for sample preparation that integrates machine learning, workflow optimization, and large-scale data acquisition to improve efficiency and scalability in applications such as electrolyzers, photovoltaic cells, and microelectronics. To streamline cross-sectioning and lamella fabrication, we have implemented fully automated workflows that standardize laser ablation and PFIB milling sequences. These workflows incorporate pre-programmed protocols for material removal, alignment, and thinning, reducing user intervention and ensuring consistency across different sample types. Machine learning algorithms further enhance automation by predicting optimal milling strategies and adapting parameters based on material properties and sectioning requirements. This approach significantly improves throughput while maintaining the structural integrity of prepared samples for high-resolution imaging and analysis, including transmission electron microscopy. Beyond sample preparation, our automation platform enables the acquisition of large, high-resolution datasets through serial sectioning, image alignment, and 3D reconstruction. These automated routines facilitate multi-scale characterization, capturing structural and compositional details from the nanoscale to the device level. By reducing variability and increasing efficiency, our automated approach enhances defect analysis, failure diagnostics, and process optimization, accelerating advancements in materials research and device engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Embedded 3D printing of isotropically enhanced lattice structure with programmable elasticity via three-dimensional fiber alignment

Engineered composites with fiber orientation in a complete three-dimensional (3D) context are highly desired for maximizing structural performance as they mimic the well-organized fiber arrangement in natural composites. However, most fabrication techniques lack the capability for through-plane (z-axis) alignment, limiting the possibility for structural design and performance optimization. In this study, we present an embedded 3D printing approach that enables complete 3D fiber alignment, including region-specific alignment control along the through-plane direction. Our method utilizes the extrusion and suspension of composite inks within a supporting matrix. By regionally adjusting the ink extrusion rate and nozzle translation rate, we locally manipulated the fiber arrangement within the composite 3D architecture. Here, we demonstrate that the 3D alignment of carbon fibers in a structural composite significantly enhances both mechanical properties and thermal conductivity in the in-plane and through-plane directions. Furthermore, by strategically arranging regional fiber orientations within micro-architected materials, we fabricated metamaterial engineered composites with programmable anisotropy ratio and directional moduli.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Prediction of transport in the JET DTE2 discharges with TGLF and NEO models using the TGYRO transport code

Abstract The JET Deuterium-Tritium-Experiment Campaign 2 (DTE2) has demonstrated the highest-ever fusion energy production. To forecast the transport dynamics within these discharges, the TGLF and NEO models within the TGYRO transport code were employed. A critical development in this study is the new quasilinear transport model, TGLF-SAT2, specifically designed to resolve discrepancies identified in JET deuterium discharges. This model accurately describes the saturated three-dimensional (3D) fluctuation spectrum, aligning closely with a database of nonlinear CGYRO turbulence simulations, thereby enhancing the predictive accuracy of TGYRO simulations. In validating against the JET DTE2 discharges across two primary operating scenarios, TGYRO effectively predicted the temperature profiles within a broad radial window ( ρ ∼ 0.2–0.85), though with minor ion temperature discrepancies near the core. However, a consistent underprediction of electron density profiles by 20% across the simulation domain was noted, indicating areas for future refinement. To achieve a self-consistent steady-state solution based on the JET DTE2 discharges, an integrated modeling workflow TGYRO-STEP within the OMFIT framework was introduced. This workflow iterates among the core transport, the pedestal pressure and the MHD equilibrium, ultimately yielding a converged solution that significantly reduces dependence on experimental boundary conditions for temperature and density profiles. The integrated simulation results show negligible differences in electron density and temperature profiles compared to standalone TGYRO modeling, while the ion temperature profile is lower due to the updated boundary condition in TGYRO-STEP. The application of the TGYRO-STEP workflow to JET DTE2 discharges serves as a crucial test to validate its robustness and highlights its limitations, providing valuable insights for its potential future application in ITER and Fusion Power Plant deuterium and tritium prediction modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

High-strength 3D printed poly(lactic acid) composites reinforced by shear-aligned polymer-grafted cellulose nanofibrils

This work demonstrates the application of pilot-scale surface functionalization of cellulose nanofibrils (CNFs) by aqueous grafting-through polymerization and subsequent spray drying in 3D printed poly(lactic acid) (PLA) composites. Grafted-CNF composites attain an ultimate tensile strength of 88 ± 3 MPa and a tensile modulus of elasticity of 7.8 ± 1.3 GPa in the printing direction at 20 wt% reinforcement loading. These increases, 42% and 139% over neat PLA, respectively, represent the strongest reported 3D printed CNF/PLA composite to date in the literature. The mechanisms behind these improvements are investigated by comparisons to neat PLA and unmodified spray-dried CNF/PLA controls using melt rheology, dynamic mechanical analysis, and assessment of the reinforcement dispersion. These experiments reveal that improved network formation and shear-induced alignment of the grafted CNFs facilitate the remarkable tensile properties of the printed composites.

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

Unraveling the Formation Mechanisms of Highly Oriented Tin Perovskite with a 3D-over-2D Heterostructure

Tin-based perovskites (TinPVKs) have become the most promising candidates for lead-free perovskite solar cells, owing to its low toxicity and improved photovoltaic performance. However, due to the absence of 4f shell, TinPVKs suffer from uncontrolled crystallization, limiting the power conversion efficiency (PCE) of tin perovskite solar cells (TinPSCs). Here, we systematically study the ligand regulated crystallization process of TinPVK. We find that with elongated spin time, TinPVK crystals undergo reorientation and lateral growth. 3D α-phase FASnI3 and 2D (n = 2) and 2D (n = 1) phases emerge sequentially to form a “3D-over-2D” heterostructure via a proposed “diffusion-propagation” mechanism. TinPSCs exhibit improved open circuit voltage (V OC ) due to favorable energy level alignment of the 3D-over-2D heterostructure, with a champion PCE value of 13.07% and T 80 value of over 1200 h. Furthermore, this work provides mechanistic insights on controlled crystallization and heterostructure formation of TinPVKs, paving the way toward high-efficiency TinPSCs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Coaxial Direct Ink Writing of Cholesteric Liquid Crystal Elastomers in 3D Architectures

Abstract Cholesteric liquid crystal elastomers (CLCEs) hold great promise for mechanochromic applications in anti‐counterfeiting, smart textiles, and soft robotics, thanks to the structural color and elasticity. While CLCEs are printed via direct ink writing (DIW) to fabricate free‐standing films, complex 3D structures are not fabricated due to the opposing rheological properties necessary for cholesteric alignment and multilayer stacking. Here, 3D CLCE structures are realized by utilizing coaxial DIW to print a CLC ink within a silicone ink. By tailoring the ink compositions, and thus, the rheological properties, the cholesteric phase rapidly forms without an annealing step, while the silicone shell provides encapsulation and support to the CLCE core, allowing for layer‐by‐layer printing of self‐supported 3D structures. As a demonstration, free‐standing bistable thin‐shell domes are printed. Color changes due to compressive and tensile stresses can be witnessed from the top and bottom of the inverted domes, respectively. When the domes are arranged in an array and inverted, they can snap back to their base state by uniaxial stretching, thereby functioning as mechanical sensors with memory. The additive manufacturing platform enables the rapid fabrication of 3D mechanochromic sensors thereby expanding the realm of potential applications for CLCEs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

TomoPyUI : a user-friendly tool for rapid tomography alignment and reconstruction

The management and processing of synchrotron and neutron computed tomography data can be a complex, labor-intensive and unstructured process. Users devote substantial time to both manually processing their data ( i.e. organizing data/metadata, applying image filters etc. ) and waiting for the computation of iterative alignment and reconstruction algorithms to finish. In this work, we present a solution to these problems: TomoPyUI , a user interface for the well known tomography data processing package TomoPy . This highly visual Python software package guides the user through the tomography processing pipeline from data import, preprocessing, alignment and finally to 3D volume reconstruction. The TomoPyUI systematic intermediate data and metadata storage system improves organization, and the inspection and manipulation tools (built within the application) help to avoid interrupted workflows. Notably, TomoPyUI operates entirely within a Jupyter environment. Herein, we provide a summary of these key features of TomoPyUI , along with an overview of the tomography processing pipeline, a discussion of the landscape of existing tomography processing software and the purpose of TomoPyUI , and a demonstration of its capabilities for real tomography data collected at SSRL beamline 6-2c.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Image processing workflow yielding high contrast synchrotron nanoscale computed tomography data from Ni-YSZ electrodes

The operating lifetime of Ni-YSZ fuel electrodes used in solid oxide electrolysis cells and fuel cells (SOECs and SOFCs) is limited by Ni redistribution, one of the primary degradation mechanisms that must be overcome to extend the longevity and maximize the performance of SOECs and SOFCs. To achieve this, 3D microstructural data is needed to relate both initial performance and performance loss over time to microstructural properties and their evolution throughout operation under various conditions. However, 3D microstructure data remains relatively scarce within the literature due to multiple challenges in acquiring and analyzing such data reliably. This work presents a workflow for acquiring and processing synchrotron X-ray nanoscale computed tomography (nano-CT) data from Ni-YSZ electrodes. Parameters for each step in the nano-CT workflow are described up to the final result (a 3D reconstruction), with particular emphasis on image alignment using freely available software. Following the results of a parametric sweep of the image alignment step, high contrast, low signal-to-noise 3D nano-CT data is obtained with relatively short compute times. While the exact methods best suited to samples with different microstructural qualities, or similar Ni-YSZ nano-CT data obtained from other sources may deviate from the solution found herein, this work also generalizes the decision points and evaluation of each step to provide a starting point to adapt this workflow to other datasets.

08 HYDROGEN↗
DOE OSTI2026

Architecting the Third Dimension of Electrochemical Energy Storage

Three-dimensional (3D) architectural design has emerged as a powerful strategy to push electrochemical energy storage (EES) devices beyond the intrinsic limitations of conventional two-dimensional (2D) electrodes. While planar architectures enable high packing density and mature manufacturing, they suffer from limited ion transport and low active-material loading. In contrast, 3D architectures introduce low-tortuosity networks and high surface area that enhance charge and mass transport while supporting thick, high mass-loading electrodes. However, their practicality remains hindered by challenges in volumetric density, mechanical stability, and large-scale manufacturability. Here, this Perspective examines the key evaluation and design principles that govern 3D device performance. We discuss the fundamental trade-offs between porosity, volumetric density, and mechanical stability that shape 3D design and highlight emerging strategies for integrating materials engineering, structural optimization, device integration, computational modeling, and scalable manufacturing. By aligning structural functionality with manufacturability, 3D architectures can evolve from laboratory prototypes to commercially viable energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Dark-field X-ray microscopy with structured illumination for three-dimensional imaging

Dark-field X-ray microscopy is a lens-based technique that enables real-space imaging of heterogeneous micro- and meso-scale ordered materials. However, achieving accurate three-dimensional (3D) reconstruction often requires meticulous sample alignment or rastering, requiring complex rotational setups and extended acquisition times. To address these challenges, we introduce a structured illumination technique optimized for 3D imaging of ordered materials at sub-micrometer length scales. Our approach employs a coded aperture to spatially modulate the incident X-ray beam, enabling 3D structural reconstruction from images captured at various aperture positions. Unlike current 3D imaging approaches, which often rely on rotational or rastering methods, our technique uses scanning X-ray silhouettes of the coded aperture for depth resolution along the diffraction axis. This eliminates the need for sample rotation or rastering, resulting in a highly stable and efficient imaging modality. We validated the efficacy of this approach through experimental imaging of an isolated twin domain within a bulk single crystal of an iron pnictide using a dark-field X-ray microscope. This advancement aligns with the enhanced brightness upgrades of modern synchrotron radiation facilities, unlocking new possibilities for high-resolution imaging of ordered materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Boosting Piezoelectricity by 3D Printing PVDF‐MoS 2 Composite as a Conformal and High‐Sensitivity Piezoelectric Sensor

Abstract Additively manufactured flexible and high‐performance piezoelectric devices are highly desirable for sensing and energy harvesting of 3D conformal structures. Herein, the study reports a significantly enhanced piezoelectricity in polyvinylidene fluoride (PVDF) achieved through the in situ dipole alignment of PVDF within PVDF‐2D molybdenum disulfide (2D MoS 2 ) composite by 3D printing. The shear stress‐induced dipole poling of PVDF and 2D MoS 2 alignment are harnessed during 3D printing to boost piezoelectricity without requiring a post‐poling process. The results show a remarkable, more than the eight‐fold increment in the piezoelectric coefficient ( d 33 ) for 3D printed PVDF‐8wt.% MoS 2 composite over cast neat PVDF. The underlying mechanism of piezoelectric property enhancement is attributed to the increased volume fraction of β phase in PVDF, filler fraction, heterogeneous strain distribution around PVDF‐MoS 2 interfaces, and strain transfer to the nanofillers as confirmed by microstructural analysis and finite element simulation. These results provide a promising route to design and fabricate high‐performance 3D piezoelectric devices via 3D printing for next‐generation sensors and mechanical–electronic conformal devices.

2D MoS2↗
DOE OSTI2023

Neutron Characterization of 3D Printed Gas Turbine Alloy With Internal Cooling Structure

The objective of this research work is to investigate the residual strains induced by the presence of a exit hole and internal hollow geometry present in a 3D printed IN718 similar to that seen in a gas turbine blade. The specimens were manufactured with an internal hollow structure that ended with an exit hole, and fabricated by direct metal laser sintering additive manufacturing technique. Using this technique, metal powder was melted by a laser source and rapidly cooled to form the part layer by layer. Rapid heating and cooling generate large thermal gradients and residual stresses in the 3D printed material. To be aligned with industry standards, specimens were heat-treated to relieve most of the residual stresses as well as to investigate whether IN718 still preserved a nonhomogeneous stress state after the thermal treatment. Roughness and microstructure analysis was performed to understand the heat-treated sample properties. To investigate the volumetric residual strain, the neutron diffraction technique was used with a definite neutron wavelength. Bragg’s law was used to determine lattice spacing. Interplanar lattice spacing and stress-free state lattice spacings were measured to calculate the strains. Residual strains were measured in the x and y direction to understand the impact of the presence of a exit hole and internal hollow geometry. The results of volumetric residual strain in the x and y directions showed no significant variations in the distribution of the strain due to the presence of a hollow structure as well as the exit hole. Overall, no significant stress concentration was observed in the heat treated sample. Sample geometry, instrumentation for neutron diffraction, and material properties are discussed in detail in this paper.

Raju, Nandhini↗