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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Investigation of Boundary Conditions for Flexible Multibody Spacecraft Dynamics

In support of both the Space Shuttle and International Space Station programs, a set of generic multibody dynamics algorithms integrated within the Trick simulation environment have addressed the variety of on-orbit manipulator simulation requirements for engineering analysis, procedures development and crew familiarization/training at the NASA Johnson Space Center (JSC). Enhancements to these dynamics algorithms are now being driven by a new set of Constellation program requirements for flexible multibody spacecraft simulation. One particular issue that has been discussed within the NASA community is the assumption of cantilever-type flexible body boundary conditions. This assumption has been commonly utilized within manipulator multibody dynamics formulations as it simplifies the computation of relative motion for articulated flexible topologies. Moreover, its use for modeling of space-based manipulators such as the Shuttle Remote Manipulator System (SRMS) and Space Station Remote Manipulator System (SSRMS) has been extensively validated against flight data. For more general flexible spacecraft applications, however, the assumption of cantilever-type boundary conditions may not be sufficient. This paper describes the boundary condition assumptions that were used in the original formulation, demonstrates that this formulation can be augmented to accommodate systems in which the assumption of cantilever boundary conditions no longer applies, and verifies the approach through comparison with an independent model previously validated against experimental hardware test data from a spacecraft flexible dynamics emulator.

Boundary-value problems↗
DOE OSTI2025

Design of an alumina forming coating for Nb-base refractory alloys

Refractory multi-principal element alloys (RMPEAs) promise to significantly enhance gas turbine engine efficiency, but their poor oxidation performance inhibits their implementation. Alumina-forming bond coat alloys can provide oxidation protection, but discovering suitable chemistries remains a challenge. We employed a design methodology that screens for alumina-formation capability using Al activity and phase constitution predictions from CalPhaD (Thermo-Calc). Alloy down-selection from approximately 7,800 alloys in the Nb-Si-Ti-Al-Hf system was conducted via analysis of calculated thermodynamic properties with number-density topology style maps. This approach is validated by creating and testing the composition Nb 12 Si 23 Ti 24 Al 36 Hf 5 , which forms protective alumina scales up to 1400 °C and resists pesting at 800 °C. Further, the alloy has an average coefficient of thermal expansion of ~10.1 ppm/K, making it well matched to Nb-based refractory alloys. The methodology will be useful for the design of coatings for RMPEAs, enabling their implementation and significant efficiency benefits sooner.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Adaptive Load-Balancing Algorithms Using Symmetric Broadcast Networks

In a distributed-computing environment, it is important to ensure that the processor workloads are adequately balanced. Among numerous load-balancing algorithms, a unique approach due to Dam and Prasad defines a symmetric broadcast network (SBN) that provides a robust communication pattern among the processors in a topology-independent manner. In this paper, we propose and analyze three novel SBN-based load-balancing algorithms, and implement them on an SP2. A thorough experimental study with Poisson-distributed synthetic loads demonstrates that these algorithms are very effective in balancing system load while minimizing processor idle time. They also compare favorably with several other existing load-balancing techniques. Additional experiments performed with real data demonstrate that the SBN approach is effective in adaptive computational science and engineering applications where dynamic load balancing is extremely crucial.

Das, Sajal K.↗
DOE OSTI2025

Moment method and continued fraction expansion in Floquet operator Krylov space

Recursion methods such as Krylov techniques map complex dynamics to an effective noninteracting problem in one dimension. For example, the operator Krylov space for Floquet dynamics can be mapped to the dynamics of an edge operator of the one-dimensional Floquet inhomogeneous transverse field Ising model (ITFIM), where the latter, after a Jordan-Wigner transformation, is a Floquet model of noninteracting Majorana fermions and the couplings correspond to Krylov angles. We present an application of this showing that a moment method exists where given an autocorrelation function, one can construct the corresponding Krylov angles and from that the corresponding Floquet ITFIM. Consequently, when no solutions for the Krylov angles are obtained, it indicates that the autocorrelation is not generated by unitary dynamics. We highlight this by studying certain special cases: stable m-period dynamics derived using the method of continued fractions, exponentially decaying, and power-law decaying stroboscopic dynamics. Remarkably, our examples of stable m-period dynamics correspond to m-period edge modes for the Floquet ITFIM where, deep in the chain, the couplings correspond to a critical phase. Furthermore our results pave the way to engineer Floquet systems with desired properties of edge modes and also provide examples of persistent edge modes in gapless Floquet systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Three-dimensional higher-order saddle-point-induced flatbands in Co-based kagome metals

The saddle point (Van Hove singularity) exhibits a divergent density of states in two-dimensional systems, leading to fascinating phenomena such as strong correlations and unconventional superconductivity, yet it is seldom observed in three-dimensional (3D) systems. In this work we find two types of 3D higher-order saddle points (HOSPs) in emerging 3D kagome metals YbCo 6⁢ Ge 6 and MgCo 6 ⁢Ge 6 . Both HOSPs exhibit a singularity in their density of states, which is significantly enhanced compared to the ordinary saddle point. The HOSP near the Fermi energy generates a flatband extending a large area in the Brillouin zone, potentially amplifying the correlation effect and fostering electronic instabilities. Two types of HOSPs exhibit distinct robustness upon element substitution and lattice distortions in these kagome compounds. Our work paves the way for engineering exotic band structures, such as saddle points and flatbands, and exploring interesting phenomena in Co-based kagome materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comprehensive Efficiency Analysis of Seven-Switch Current-Source Inverter Based on Voltage-Boost Function and Genetic Algorithm

This paper investigates the voltage-boost features of the emerging seven-switch current-source inverter (H7-CSI) to improve the efficiency of the CSI-based motor drive system. The switching transient and power loss model of the H7-CSI topology during voltage-boost operation are analyzed in detail. The effects of the boost function on the switching and conduction loss of the H7-CSI topology are investigated. A genetic algorithm has been introduced that makes it possible to optimize the H7-CSI’s modulation index to minimize its power loss. Experimental results for the H7-CSI unit show that this optimization can reduce the power loss by 10.6%.

42 ENGINEERING↗
DOE OSTI2022

The Magnetic Genome of Two-Dimensional van der Waals Materials

Magnetism in two-dimensional (2D) van der Waals (vdW) materials has recently emerged as one of the most promising areas in condensed matter research, with many exciting emerging properties and significant potential for applications ranging from topological magnonics to low-power spintronics, quantum computing, and optical communications. In the brief time after their discovery, 2D magnets have blossomed into a rich area for investigation, where fundamental concepts in magnetism are challenged by the behavior of spins that can develop at the single layer limit. However, much effort is still needed in multiple fronts before 2D magnets can be routinely used for practical implementations. In this comprehensive review, prominent authors with expertise in complementary fields of 2D magnetism (i.e., synthesis, device engineering, magneto-optics, imaging, transport, mechanics, spin excitations, and theory and simulations) have joined together to provide a genome of current knowledge and a guideline for future developments in 2D magnetic materials research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Medium-duty Urban Range Extended Connected Powertrain (Final Scientific Technical Report)

The project goal is to develop and demonstrate a Class 4 delivery vehicle that reduces fuel consumption by 50% or more when compared to an equivalent vehicle with a conventional internal combustion engine (ICE) powertrain driven on a comparable duty cycle. This shall be achieved using a plug-in hybrid electric (PHEV) configuration that optimizes the efficiency of the ICE. The proposed solution aims to be commercially viable for fleets to procure the system without additional incentives. To accomplish this, commercialized light-duty vehicle electric drive components shall be used. A PHEV configuration for Class 4 MD/HD vocational vehicles using commercialized light-duty vehicle electric drive components will require the development of a new topology for the hybrid powertrain applicable to medium-duty vehicles. Prior research indicates that an identified novel power split device could provide a fuel economy improvement potential of up to 51%. Utilizing an advanced battery management algorithm that will allow operation closer to the battery limits, the project will minimize battery capacity to achieve the desired performance results while maintaining the cost target for high commercialization. The solution must be cost effective to purchase and integrate into a Class 4 delivery vehicle, deliver the intended fuel economy improvement, and perform as well, or better, than the current conventional ICE powertrain. MD/HD vehicles typically require higher power, which is one factor that results in high costs for the powerful electric machines typical in larger HEV/PHEV systems. A key element in the project is the use of commercially available Bosch electric drive components (e.g., motors, batteries, and power electronics) from the larger passenger vehicle segment. This leverages the economies of scale to decrease cost and improve reliability beyond current purpose-built low-volume commercial vehicle components. These innovations will result in a game-changing PHEV system that meets DOE’s 50% fuel consumption reduction target, grants the vehicle an uncompromised driving range, and achieves the cost point for widespread adoption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

High-Order Wall-Modeled Large-Eddy Simulation of High-Lift Configuration

This paper presents the assessment of several recent enhancements for a high-order wall-modeled large-eddy simulation (WMLES) approach and demonstrates order independence with a fixed data exchange location in the wall model. The two enhancements include the use of isotropic tetrahedral elements to improve accuracy and an explicit subgrid-scale model, the Vreman model, to improve accuracy and robustness. The [Formula: see text] study focused on the high-lift Common Research Model (HL-CRM) at the angle of attack of 19.57 deg, a benchmark problem from the 4th AIAA High-Lift Prediction Workshop. Solution polynomial orders of [Formula: see text], and 5 were used in the study. The study demonstrated [Formula: see text] independence in integrated forces, pitch moment, velocity profile in the wall-normal direction, and surface flow topology. It also showed that a [Formula: see text] order of at least 3 ([Formula: see text]) was needed to correctly predict the external inviscid flow and the surface flow topology. Thereafter, [Formula: see text] simulations over several other angles of attack demonstrated that the high-order WMLES approach can correctly predict the maximum lift and flow separation regions for HL-CRM with about 40 million degrees of freedom (DOF) compared to at least 250 million DOF required by second-order methods.

Engineering↗
DOE OSTI2023

Yet another parameter-free shape optimization method

The use of node coordinates as design variables in shape optimization offers a larger design space than computer-aided design (CAD)-based shape parameterizations. It also allows for the optimization of legacy designs, i.e., a finite element mesh from an existing design can be readily optimized to meet new performance requirements without involving a CAD model. However, it is well known that the node coordinate parameterization method is fraught with numerical difficulties, which makes it impractical to use. This has led to several of “parameter-free” shape optimization methods that seek the advantages and avoid the pitfalls of the naïve node coordinate parameterization method. These methods come in two main varieties: sensitivity filtering (or gradient smoothing) and consistent filtering. The latter is analogous to the density filter method used in topology optimization (TO). In this work, we use the PDE filter from TO and energy-based filters to implement consistent shape optimization filtering schemes easily and efficiently. Numerical experiments demonstrate that consistent methods are more robust than sensitivity filtering methods.

42 ENGINEERING↗
DOE OSTI2023

Strain effects on stability of topological ferroelectric polar configurations in (PbTiO3) n /(SrTiO3) n superlattices

The (PbTiO3)n/(SrTiO3)n (PTO/STO) superlattice system has been shown to exhibit interesting topological phases (e.g., vortices and skyrmions) in addition to normal ferroelectric domain states. Existing studies are mostly focused on the dependence of topological polar distributions and properties of PTO/STO superlattice on its periodicity. Here, we study the strain effect on the topological phase transitions and ferroelectric domain structures employing phase-field simulations. We summarized in an isotropic strain (in-plane misfit strain along the x direction is equal to that along the y direction) periodicity phase diagram displaying the stability regions of different polar topological states, including normal ferroelectric twins, vortices, skyrmions, and mixtures of vortices and twins. We also analyzed the polarization configurations under anisotropic in-plane strains (in-plane misfit strain along the x direction is not equal to that along the y direction) and demonstrated that the strain anisotropy can be used to tune the directions of vortex arrays along either the [100] pc or [010] pc directions or labyrinth vortex arrays. This work offers guidance to manipulating polar structures in the PTO/STO superlattices via strain engineering.

Physics↗
DOE OSTI2023

Structure of the Wnt–Frizzled–LRP6 initiation complex reveals the basis for coreceptor discrimination

Wnt morphogens are critical for embryonic development and tissue regeneration. Canonical Wnts form ternary receptor complexes composed of tissue-specific Frizzled (Fzd) receptors together with the shared LRP5/6 coreceptors to initiate β-catenin signaling. The cryo-EM structure of a ternary initiation complex of an affinity-matured XWnt8–Frizzled8–LRP6 complex elucidates the basis of coreceptor discrimination by canonical Wnts by means of their N termini and linker domains that engage the LRP6 E1E2 domain funnels. Chimeric Wnts bearing modular linker “grafts” were able to transfer LRP6 domain specificity between different Wnts and enable non-canonical Wnt5a to signal through the canonical pathway. Synthetic peptides comprising the linker domain serve as Wnt-specific antagonists. The structure of the ternary complex provides a topological blueprint for the orientation and proximity of Frizzled and LRP6 within the Wnt cell surface signalosome.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Topology Optimization with a Manufacturability Objective

Part distortion and residual stress are critical factors for metal additive manufacturing (AM) because they can lead to high failure rates during both manufacturing and service. We present a topology optimization approach that incorporates a fast AM process simulation at each design iteration to provide predictions of manufacturing outcomes (i.e., residual stress, distortion, residual elastic energy) that can be optimized or constrained. The details of the approach and implementation are discussed, and an example design is presented that illustrates the efficacy of the method.

42 ENGINEERING↗
DOE OSTI2020

Quantifying Information without Entropy: Identifying Intermittent Disturbances in Dynamical Systems

A system’s response to disturbances in an internal or external driving signal can be characterized as performing an implicit computation, where the dynamics of the system are a manifestation of its new state holding some memory about those disturbances. Identifying small disturbances in the response signal requires detailed information about the dynamics of the inputs, which can be challenging. This paper presents a new method called the Information Impulse Function (IIF) for detecting and time-localizing small disturbances in system response data. The novelty of IIF is its ability to measure relative information content without using Boltzmann’s equation by modeling signal transmission as a series of dissipative steps. Since a detailed expression of the informational structure in the signal is achieved with IIF, it is ideal for detecting disturbances in the response signal, i.e., the system dynamics. Those findings are based on numerical studies of the topological structure of the dynamics of a nonlinear system due to perturbated driving signals. The IIF is compared to both the Permutation entropy and Shannon entropy to demonstrate its entropy-like relationship with system state and its degree of sensitivity to perturbations in a driving signal.

42 ENGINEERING↗
DOE OSTI2022

Visualization and validation of twin nucleation and early-stage growth in magnesium

The abrupt occurrence of twinning when Mg is deformed leads to a highly anisotropic response, making it too unreliable for structural use and too unpredictable for observation. Here, we describe an in-situ transmission electron microscopy experiment on Mg crystals with strategically designed geometries for visualization of a long-proposed but unverified twinning mechanism. Combining with atomistic simulations and topological analysis, we conclude that twin nucleation occurs through a pure-shuffle mechanism that requires prismatic-basal transformations. Also, we verified a crystal geometry dependent twin growth mechanism, that is the early-stage growth associated with instability of plasticity flow, which can be dominated either by slower movement of prismatic-basal boundary steps, or by faster glide-shuffle along the twinning plane. The fundamental understanding of twinning provides a pathway to understand deformation from a scientific standpoint and the microstructure design principles to engineer metals with enhanced behavior from a technological standpoint.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Transferable Force Field for Predicting Adsorption and Diffusion of Water in Cationic Zeolites with Coupled Cluster Accuracy

We present a transferable force field for water in proton-exchanged, alkali (Li, Na, K, Rb, and Cs) metal-exchanged, and alkaline-earth (Mg, Ca, Sr, and Ba) metal-exchanged zeolites. The fitting methodology is based on adsorbate–adsorbent interaction energies obtained from periodic density functional theory calculations and corrected using the coupled-cluster method applied to small model clusters. To ensure an accurate prediction of both adsorption and diffusion properties of water, sets of configurations that sample both adsorption sites and intracrystalline hopping transition states were used in the fitting. The quality of the force field is assessed for a wide range of zeolites with different topologies and chemical compositions, demonstrating good agreement between theoretical predictions and experimental measurements of water adsorption and diffusion.

Adsorption↗
DOE OSTI2024

Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates

X-ray free electron laser (XFEL) microcrystallography and synchrotron single-crystal crystallography are used to evaluate the role of organic substituent position on the optoelectronic properties of metal–organic chalcogenolates (MOChas). MOChas are crystalline 1D and 2D semiconducting hybrid materials that have varying optoelectronic properties depending on composition, topology, and structure. While MOChas have attracted much interest, small crystal sizes impede routine crystal structure determination. A series of constitutional isomers where the aryl thiol is functionalized by either methoxy or methyl ester are solved by small molecule serial femtosecond X-ray crystallography (smSFX) and single crystal rotational crystallography. While all the methoxy examples have a low quantum yield (0-1%), the methyl ester in the ortho position yields a high quantum yield of 22%. Here, the proximity of the oxygen atoms to the silver inorganic core correlates to a considerable enhancement of quantum yield. Four crystal structures are solved at a resolution range of 0.8–1.0 Å revealing a collapse of the 2D topology for functional groups in the 2- and 3- positions, resulting in needle-like crystals. Further analysis using density functional theory (DFT) and many-body perturbation theory (MBPT) enables the exploration of complex excitonic phenomena within easily prepared material systems.

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

De Novo Design of High‐Affinity Miniprotein Binders Targeting Francisella Tularensis Virulence Factor

Abstract Francisella tularensis poses considerable public health risk due to its high infectivity and potential for bioterrorism. Francisella‐like lipoprotein (Flpp3), a key virulence factor unique to Francisella, plays critical roles in infection and immune evasion, making it a promising target for therapeutic development. However, the lack of well‐defined binding pockets and structural information on native interactions has hindered structure‐guided ligand discovery against Flpp3. Here, we used a combination of physics‐based and deep‐learning methods to design high‐affinity miniprotein binders targeting two distinct sites on Flpp3. We identified four binders for site I with binding affinities ranging between 24–110 nM. For the second site, an initial binder showed a dissociation constant ( K D ) of 81 nM, and subsequent site saturation mutagenesis yielded variants with sub‐nanomolar affinities. Circular dichroism confirmed the topology of designed miniproteins. The X‐ray crystal structure of Flpp3 in complex with a site I binder is nearly identical to the design model (Cα root‐mean‐square deviation (RMSD): 0.9 Å). These designed miniproteins provide research tools to explore the roles of Flpp3 in tularemia and should enable the development of new therapeutic candidates.

Gokce‐Alpkilic, Gizem [Molecular Engineering and S↗