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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Phase Diagrams of Electric-Fduced Aggregation in Conducting Colloids

Under the application of a sufficiently strong electric field, a suspension may undergo reversible phase transitions from a homogeneous random arrangement of particles into a variety of ordered aggregation patterns. The surprising fact about electric-field driven phase transitions is that the aggregation patterns, that are observed in very diverse systems of colloids, display a number of common structural features and modes of evolution thereby implying that a universal mechanism may exist to account for these phenomena. It is now generally believed that this mechanism emanates from the presence of the long-range anisotropic interactions between colloidal particles due to their polarization in an applied field. But, in spite of numerous applications of the electric-field-driven phenomena in biotechnology, separation, materials engineering, chemical analysis, etc. our understanding of these phenomena is far from complete. Thus, it is the purpose of the proposed research to develop a theory and then test experimentally, under normal- and low-gravity conditions, the accuracy of the theoretical predictions regarding the effect of the synergism of the interparticle electric and hydrodynamic interactions on the phase diagram of a suspension. The main results from our theoretical studies performed to-date enable one to trace how the variations of the electrical properties of the constituent materials influence the topology of the suspension phase diagram and then, by using an appropriate phase diagram, to evaluate how the electric-field-induced transformations will depend on the frequency and the strength of the applied field.

Khusid, B.↗
DOE OSTI2026

Towards libraries of different ultrasmall amorphous silica cage topologies

Cage topology controlled at the nanometer length scale is expected to enable original functionalities, e.g., in catalysis and therapeutics. Cages are fundamental structural motifs of clathrates and their topological duals, Frank-Kasper phases, and are constituents of mesoporous silica frameworks. However, with one exception, they have not been synthesized as discrete particles. By varying reactant ratios of surfactant, oil, and silane, we report the discovery of 5(12)6(2) and 5(12)6(8) amorphous silica polyhedra, each coexisting with the previously identified 5(12) cage, using combined cryo-transmission electron microscopy (cryo-TEM) and single-particle reconstruction (SPR). Notably, the 5(12)6(8) polyhedron represents a topology not previously observed in mesoporous silica frameworks. Control over structural features is demonstrated, and insights into cage formation mechanisms are provided. Structural outcomes are summarized in a ternary morphology diagram alongside prior results, bridging serendipitous discovery and intentional design of silica cages displaying a level of control over silica polymerization rivaling nature.

Jang, Dong June [Department of Materials Science a↗
NASA NTRS2001

Modular 5-kW Power-Processing Unit Being Developed for the Next-Generation Ion Engine

The NASA Glenn Research Center is developing a 5- to 10-kW ion engine for a broad range of mission applications. Simultaneously, a 5-kW breadboard power-processing unit (PPU) is being designed and fabricated by Boeing Electron Dynamic Devices, Torrance, California, under contract with Glenn. The beam supply, which processes up to 90 percent of the power into this unit, consists of four 1.1-kW power modules connected in parallel, equally sharing the output current. The modular design allows scalability to higher powers as well as the possibility of implementing an N + 1 redundant beam supply. A novel phaseshifted/pulse-width-modulated, dual full-bridge topology was chosen for this module design for its efficient switching characteristics. A breadboard version of the beam power supply module was assembled. Efficiencies ranging between 91.6 and 96.9 percent were measured for an input voltage range of 80 to 160 V, an output voltage range of 800 to 1500 V, and output powers from 0.3 to 1.0 kW. This beam supply could result in a PPU with a total efficiency between 93 and 95 percent at a nominal input voltage of 100 V. This is up to a 4-percent improvement over the state-of-the-art PPU used for the Deep Space 1 mission. A flight-packaged PPU is expected to weigh no more than 15 kg, which represents a 50-percent reduction in specific mass from the Deep Space 1 design. This will make 5-kW ion propulsion very attractive for many planetary missions.

Pinero, Luis R.↗
NASA NTRS1998

A Geometry Based Infra-Structure for Computational Analysis and Design

The computational steps traditionally taken for most engineering analysis suites (computational fluid dynamics (CFD), structural analysis, heat transfer and etc.) are: (1) Surface Generation -- usually by employing a Computer Assisted Design (CAD) system; (2) Grid Generation -- preparing the volume for the simulation; (3) Flow Solver -- producing the results at the specified operational point; (4) Post-processing Visualization -- interactively attempting to understand the results. For structural analysis, integrated systems can be obtained from a number of commercial vendors. These vendors couple directly to a number of CAD systems and are executed from within the CAD Graphical User Interface (GUI). It should be noted that the structural analysis problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go to Initial Graphics Exchange Specification (IGES) or Standard Exchange Program (STEP) files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D data formats). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Specifically the problems with this procedure are:(1) File based -- Information flows from one step to the next via data files with formats specified for that procedure. File standards, when they exist, are wholly inadequate. For example, geometry from CAD systems (transmitted via IGES files) is defined as disjoint surfaces and curves (as well as masses of other information of no interest for the Grid Generator). This is particularly onerous for modern CAD systems based on solid modeling. The part was a proper solid and in the translation to IGES has lost this important characteristic. STEP is another standard for CAD data that exists and supports the concept of a solid. The problem with STEP is that a solid modeling geometry kernel is required to query and manipulate the data within this type of file. (2) 'Good' Geometry. A bottleneck in getting results from a solver is the construction of proper geometry to be fed to the grid generator. With 'good' geometry a grid can be constructed in tens of minutes (even with a complex configuration) using unstructured techniques. Adroit multi-block methods are not far behind. This means that a million node steady-state solution can be computed on the order of hours (using current high performance computers) starting from this 'good' geometry. Unfortunately, the geometry usually transmitted from the CAD system is not 'good' in the grid generator sense. The grid generator needs smooth closed solid geometry. It can take a week (or more) of interaction with the CAD output (sometimes by hand) before the process can begin. One way Communication. (3) One-way Communication -- All information travels on from one phase to the next. This makes procedures like node adaptation difficult when attempting to add or move nodes that sit on bounding surfaces (when the actual surface data has been lost after the grid generation phase). Until this process can be automated, more complex problems such as multi-disciplinary analysis or using the above procedure for design becomes prohibitive. There is also no way to easily deal with this system in a modular manner. One can only replace the grid generator, for example, if the software reads and writes the same files. Instead of the serial approach to analysis as described above, CAPRI takes a geometry centric approach. This makes the actual geometry (not a discretized version) accessible to all phases of the analysis. The connection to the geometry is made through an Application Programming Interface (API) and NOT a file system. This API isolates the top-level applications (grid generators, solvers and visualization components) from the geometry engine. Also this allows the replacement of one geometry kernel with another, without effecting these top-level applications. For example, if UniGraphics is used as the CAD package then Parasolid (UG's own geometry engine) can be used for all geometric queries so that no solid geometry information is lost in a translation. This is much better than STEP because when the data is queried, the same software is executed as used in the CAD system. Therefore, one analyzes the exact part that is in the CAD system. CAPRI uses the same idea as the commercial structural analysis codes but does not specify control. Software components of the CAD system are used, but the analysis suite, not the CAD operator, specifies the control of the software session. This also means that the license issues (may be) minimized and individuals need not have to know how to operate a CAD system in order to run the suite.

Haimes, Robert↗
DOE OSTI2021

Modeling and Analysis of DC Microgrids as Stochastic Hybrid Systems

This study proposes a method of predicting the influence of random load behavior on the dynamics of dc microgrids and distribution systems. This is accomplished by combining stochastic load models and deterministic microgrid models. Together, these elements constitute a stochastic hybrid system. The resulting model enables straightforward calculation of dynamic state moments, which are used to assess the probability of desirable operating conditions. Specific consideration is given to systems based on the dual active bridge (DAB) topology. Bounds are derived for the probability of zero voltage switching (ZVS) in DAB converters. A simple example is presented to demonstrate how these bounds may be used to improve ZVS performance as an optimization problem. In conclusion, predictions of state moment dynamics and ZVS probability assessments are verified through comparisons to Monte Carlo simulations.

42 ENGINEERING↗
DOE OSTI2022

Topology Optimization of 3D Flow Fields for Flow Batteries

We report as power generated from renewables becomes more readily available, the need for power-efficient energy storage devices, such as redox flow batteries, becomes critical for successful integration of renewables into the electrical grid. An important aspect of a redox flow battery is the planar flow field, which is usually composed of two-dimensional channels etched into a backing plate. As reactant-laden electrolyte flows into the flow battery, the channels in the flow field distribute the fluid throughout the reactive porous electrode. We utilize topology optimization to design flow fields with full three-dimensional geometry variation, i.e., 3D flow fields. Specifically, we focus on vanadium redox flow batteries and use the optimization algorithm to generate 3D flow fields evolved from standard interdigitated flow fields by minimizing the electrical and flow pressure power losses. To understand how these 3D designs improve performance, we analyze the polarization of the reactant concentration and exchange current within the electrode to highlight how the designed flow fields mitigate the presence of electrode dead zones. While interdigitated flow fields can be heuristically engineered to yield high performance by tuning channel and land dimensions, such a process can be laborious; this work provides a framework for automating that design process.

25 ENERGY STORAGE↗
DOE OSTI2022

Data-Driven Operator Theoretic Methods for Phase Space Learning and Analysis

This paper uses data-driven operator theoretic approaches to explore the global phase space of a dynamical system. In this work, we defined conditions for discovering new invariant subspaces in the state space of a dynamical system starting from an invariant subspace based on the spectral properties of the Koopman operator. When the system evolution is known locally in several invariant subspaces in the state space of a dynamical system, a phase space stitching result is derived that yields the global Koopman operator. Additionally, in the case of equivariant systems, a phase space stitching result is developed to identify the global Koopman operator using the symmetry properties between the invariant subspaces of the dynamical system and time-series data from any one of the invariant subspaces. Finally, these results are extended to topologically conjugate dynamical systems; in particular, the relation between the Koopman tuple of topologically conjugate systems is established. The proposed results are demonstrated on several second-order nonlinear dynamical systems including a bistable toggle switch. Our method elucidates a strategy for designing discovery experiments: experiment execution can be done in many steps, and models from different invariant subspaces can be combined to approximate the global Koopman operator.

42 ENGINEERING↗
DOE OSTI2021

TPCPF: Three-Phase Continuation Power Flow Tool for Voltage Stability Assessment of Distribution Networks With Distributed Energy Resources

This article presents a three-phase unbalanced continuation power flow algorithm for voltage stability assessment of distribution systems with high penetration of distributed energy resources (DERs). Analyzing distribution system voltage stability with DER will allow high penetration of renewable energy necessary for the sustainability goals. The developed algorithm can analyze voltage stability for both the meshed and radial systems and the balanced and unbalanced three-phase distribution systems. The developed tool allows the voltage stability analysis to facilitate the planning, operation, control, and distribution system management. The impact of DER on the voltage stability of several test cases has been analyzed considering constant power (P Q) and regulated-voltage (P V ) modes of operation for DER units. Moreover, different voltage stability case studies are presented to demonstrate the impact of unbalance, load increment, and network topology on the maximum loading capacity. Finally, results using the IEEE 13-node feeder, the 18-bus balanced shipboard system, the 13-node CIGRE benchmark system, and the 136-bus redial distribution feeder demonstrate that the developed continuation power flow tool can efficiently perform voltage stability analysis for active distribution systems.

42 ENGINEERING↗
DOE OSTI2022

A resilient network recovery framework against cascading failures with deep graph learning

Because of the increasing importance and dependencies of infrastructure networks and the potential for massive cascading failures in real-world network systems, maintenance optimization to effectively reduce system performance loss caused by diverse disruptions is of significant interest among researchers and practitioners. In this work, a new recovery framework was developed to rapidly identify important system components for maintenance to improve network resilience against cascading failures. Here this work provides distinct advantages to determine an optimal maintenance priority by combining real-time network structure importance with other maintenance prioritization based on customer preference. This approach adopts structural graph embedding and deep reinforcement learning to extract real-time network topology information (such as minimum vertex cover) to update the maintenance priority during the recovery process. Based on the case studies on synthetic networks and a US airport network, the proposed recovery framework with real-time network topology awareness shows better performance than other maintenance prioritization strategies regarding resilience enhancement. This work improves the understanding of how the changing network structure influences maintenance effects. It also provides insights of the practical usefulness of advanced deep learning on helping optimal maintenance prioritization to effectively reduce the intensity and extent of cascading failures.

42 ENGINEERING↗
DOE OSTI2025

Graph-Theoretic Approaches to Quantifying Power System Resiliency

Although gaining growing importance, the subject of power system resiliency still lacks a commonly acknowledged metric. As a contribution to solving this complication, in this paper we leverage the concepts of spanning trees and Fiedler value from graph theory to propose two topology-based indices for quantifying the resiliency of power systems. The proposed indices require least information and may be applied to any other flow network, such as water or gas pipeline networks.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Machine-learning-assisted deciphering of microstructural effects on ionic transport in composite materials: A case study of Li 7 La 3 Zr 2 O 12 -LiCoO 2

The effective diffusivity of ionic species in multiphase materials is critical for the design and function of composite materials for electrochemical energy storage. In practice, effective diffusivity depends sensitively not only on the intrinsic diffusivities of constituting materials but also on their topological arrangement; nevertheless, these coupled contributions are oversimplified in most analytical models. Here, we combine atomistically informed mesoscale modeling and machine learning (ML) analysis to unravel how such features affect effective diffusivity in two-phase composites. Using the Li 7 La 3 Zr 2 O 12 -LiCoO 2 composite solid-state battery cathode as a model system, we compute effective diffusivity for 600 distinct dense polycrystalline microstructures with different topological configurations of grains, grain boundaries, and heterointerfaces. We verify that in addition to atomic-scale variabilities, microstructural feature diversity can significantly impact effective transport properties. Across the ensemble of test microstructures, this often results in bimodal distributions of effective diffusivity that encompass two qualitatively distinct operating mechanisms, which we identify via flux analysis. An ML approach reveals that the most critical determining factors for effective diffusivity are the connectivity of bulk phases and their heterointerfaces. The role of ionic mobility at the heterointerfaces is also discussed. These insights highlight the combined importance of microstructure and interface engineering in tuning the transport properties of ionic species in composite materials. In conclusion, our framework can also be extended for understanding generic microstructure-property relationships in other complex multiphase materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Performance efficient macromolecular mechanics via sub-nanometer shape based coarse graining

Dimensionality reduction via coarse grain modeling is a valuable tool in biomolecular research. For large assemblies, ultra coarse models are often knowledge-based, relying on a priori information to parameterize models thus hindering general predictive capability. Here, we present substantial advances to the shape based coarse graining (SBCG) method, which we refer to as SBCG2. SBCG2 utilizes a revitalized formulation of the topology representing network which makes high-granularity modeling possible, preserving atomistic details that maintain assembly characteristics. Further, we present a method of granularity selection based on charge density Fourier Shell Correlation and have additionally developed a refinement method to optimize, adjust and validate high-granularity models. We demonstrate our approach with the conical HIV-1 capsid and heteromultimeric cofilin-2 bound actin filaments. Our approach is available in the Visual Molecular Dynamics (VMD) software suite, and employs a CHARMM-compatible Hamiltonian that enables high-performance simulation in the GPU-resident NAMD3 molecular dynamics engine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Reticular Materials and AI-Driven Computer Simulations for Seawater Mining of Valuable Metals (Final Technical Report)

This Final Technical Report describes our exploratory efforts that combine reticular materials synthesis (hydrolytically robust metal–organic frameworks, MOFs) with AI‑enabled molecular simulations to develop mechanistic, quantitative design rules for recovering lithium and other alkali-metal ions from highly dilute, competitive aqueous resources (e.g., seawater). The central outcome is a joint experimental–computational study of ion uptake in MOF‑808 (Chemical Science, 2025) that quantifies both thermodynamics and kinetics of Li + , Na + , and K + uptake and identifies how pore size, pore hydration state, dehydration penalties, and pore-window transport barriers govern selectivity. Guided by these insights, we synthesized and tested functionalized MOF‑808 and multivariate MOFs incorporating ion-recognition motifs (including carboxylates and crown-ether linkers) and evaluated uptake in synthetic seawater, highlighting framework topology and pore chemistry as levers for improved Li + /Na + discrimination. We also developed transferable simulation models, enhanced-sampling protocols, and automated workflows that enable systematic screening of porous sorbents.

42 ENGINEERING↗
DOE OSTI2025

Reversible long-range domain wall motion in an improper ferroelectric

Reversible ferroelectric domain wall movements beyond the 10 nm range associated with Rayleigh behavior are usually restricted to specific defect-engineered systems. Here, we demonstrate that such long-range movements naturally occur in the improper ferroelectric ErMnO 3 during electric-field-cycling. We study the electric-field-driven motion of domain walls, showing that they readily return to their initial position after having traveled distances exceeding 250 nm. By applying switching spectroscopy band-excitation piezoresponse force microscopy, we track the domain wall movement with nanometric spatial precision and analyze the local switching behavior. Phase field simulations show that the reversible long-range motion is intrinsic to the hexagonal manganites, linking it to their improper ferroelectricity and topologically protected structural vortex lines, which serve as anchor point for the ferroelectric domain walls. Our results give new insight into the local dynamics of domain walls in improper ferroelectrics and demonstrate the possibility to reversibly displace domain walls over much larger distances than commonly expected for ferroelectric systems in their pristine state, ensuring predictable device behavior for applications such as tunable capacitors or sensors.

Zahn, Manuel [Norwegian Univ. of Science and Techn↗
DOE OSTI2024

Magnetism and fermiology of kagome magnet YMn 6 Sn 4 Ge 2

Kagome lattice magnets are an interesting class of materials as they can host topological properties in their magnetic and electronic structures. YMn 6 Sn 6 is one such compound in which various exotic magnetic and electronic topological properties have been realized. Here, by means of a partial substitution of Sn with an isovalent and slightly smaller atom Ge, we demonstrate the sensitivity of such chemical substitution on the magnetic structure and its influence in the electronic properties. Magnetic structure of YMn 6 Sn 4 Ge 2 determined by neutron diffraction reveals an incommensurate staggered magnetic spiral with a slightly larger spiral pitch than in YMn 6 Sn 6 . This change in magnetic structure influences the Fermi surface enhancing the out-of-plane conductivity. Such a sensitivity to the partial chemical substitution provides a great potential for engineering the magnetic phases and associated electronic properties not only in YMn 6 Sn 6 , but also in the large family of 166 rare-earth kagome magnet.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Performance Testing of a Lightweight, High Efficiency 95 K Cryocooler

Performance data are presented for a flight-like, lightweight, high efficiency pulse tube cryogenic cooler. The cooler has a mass of less than 4.0 kg, and an efficiency of 12 W/W, which is 18% of Carnot at 95 K, nearly double the efficiency of previous cooler designs, The mass of the cooler has been reduced by approximately a factor of three. The design point cooling power is 10 watts at 95 K at a heat rejection temperature of 300 K. The no-load temperature is 45 K. The compressor is built by Hymatic Engineering, UK, and is of a horizontally opposed piston design using flexure bearings. The vertical pulse tube is built by TRW with the heat exchanger or cold block located approximately mid-way along the tube. The final assembly and integration is also performed by TRW. The inertance tube and dead volume are contained within one of the compressor end caps. The cooler was developed by TRW under a joint NASA-DOD program, and has a goal of 10 yr operating lifetime. Potential NASA applications will focus on using coolers of this type in Zero boil off (ZBO) cryogen storage topologies for next generation launch vehicles. Zero boil off systems will feature significant reductions in tank size and Initial Mass to Low Earth Orbit (IMLEO), thereby significantly reducing the cost of access to space, and enabling future missions. The coolers can be used directly in liquid oxygen (LOx) or liquid methane ZBO systems, as shield coolers in liquid hydrogen tanks, or as first stage coolers in two-stage liquid hydrogen (LH2) ZBO cooler systems. Finally, the coolers could find applications in exploration missions where either propellants or breathable oxygen are extracted from the planetary atmosphere using a Sabatier or similar process. The gases could then be liquefied for storage either directly in return vehicle propellant tanks or on the planetary surface. Data presented were taken with the cooler operating in a vacuum of 10 (exp -5) torr, at controlled rejection temperatures from 300 K down to 275 K using a cold water heat exchanger bolted to the cooler. Heat loads were varied between 0.5 W and 15 W by supplying current to a 50 omega resistor mounted on a copper cold plate which was bolted to the cooler cold block. Silicon diodes mounted on both the cold plate and the heat exchanger provided accurate temperature measurement to within plus or minus 0.25 K and plus or minus 0.5 K respectively, up to 100 K with plus or minus 1% accuracy above 100 K. Input power to the compressor was limited to 180 W, corresponding to a maximum stroke of 80%.

Salerno, Lou↗
DOE OSTI2022

Tunable angle-dependent electrochemistry at twisted bilayer graphene with moiré flat bands

Tailoring electron transfer dynamics across solid–liquid interfaces is fundamental to the interconversion of electrical and chemical energy. Stacking atomically thin layers with a small azimuthal misorientation to produce moiré superlattices enables the controlled engineering of electronic band structures and the formation of extremely flat electronic bands. Here, we report a strong twist-angle dependence of heterogeneous charge transfer kinetics at twisted bilayer graphene electrodes with the greatest enhancement observed near the ‘magic angle’ (~1.1°). Furthermore, this effect is driven by the angle-dependent tuning of moiré-derived flat bands that modulate electron transfer processes with the solution-phase redox couple. Combined experimental and computational analysis reveals that the variation in electrochemical activity with moiré angle is controlled by a structural relaxation of the moiré superlattice at twist angles of <2°, and ‘topological defect’ AA stacking regions, where flat bands are localized, produce a large anomalous local electrochemical enhancement that cannot be accounted for by the elevated local density of states alone.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhancement of the Magnetoresistance in the Mobility‐Engineered Compensated Metal Pt 5 P 2

Abstract The magnetoresistance (MR) in nonmagnetic materials continues to be a fertile research area in materials science. The search for giant, positive MR has been limited to a rather small window of materials such as high‐mobility semimetals in single‐crystalline form. Here, the observation of a very large positive MR in metallic Pt 5 P 2 in polycrystalline form is reported. The observations reveal that improvement of the crystallinity results in a significant enhancement of the positive MR, exceeding 10 000% at 9 T, comparable to high‐mobility semimetals. Based on first‐principles calculations combined with magnetotransport and thermoelectric measurements, the Fermi surface of Pt 5 P 2 is found to consist of a collection of multiple electron and hole pockets compensating one another, along with a characteristic pocket continuously connected to the adjacent Brillouin zone, together with possible topologically protected band crossings. This work extends the landscape of high MR candidate materials to polycrystalline metals, which demonstrates the importance of crystallinity and purity of the samples for the optimization of the MR.

36 MATERIALS SCIENCE↗