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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A high-order, localized-artificial-diffusivity method for Eulerian simulation of multi-material elastic-plastic deformation with strain hardening

A high-order method for Eulerian simulation of material undergoing large elastic–plastic deformation is developed. Thermodynamically consistent hyperelastic constitutive relations are assumed, facilitating the treatment of solids, liquids, and gases in a unified manner. Here, the method enables the simulation of multi-material interactions using a diffuse interface approach. Numerical capturing of material interfaces, shock waves, contact surfaces, and elastic-plastic strain discontinuities using high-order compact-difference schemes is assisted by Localized Artificial Diffusivity (LAD). In the new setting involving elastic–plastic deformation, the previously established terms for the artificial properties are verified to effectively regularize normal shocks. Additional LAD terms are introduced to the elastic and plastic kinematic equations to regularize shear shocks and other strain discontinuities, improving solution stability. Other important features of the method that improve robustness include the numerical treatment of compatibility terms in the kinematic equations, and the treatment of rotation. Particular emphasis is focused toward new advancements of the methods for plastic-deformation integration and the associated strain hardening of the material, including rate-dependent plasticity. The method is demonstrated on a variety of test problems, including 1-D impacts, a variant of the Shu-Osher problem, a Taylor impact, and a Richtmyer-Meshkov instability between two elastic–plastic solids with strain hardening.

42 ENGINEERING↗
DOE OSTI2021

Insights into scale translation of methane transport in nanopores

Accurate prediction of flow behavior in shale matrix is critical for efficient development of shale gas reservoirs. In these systems, the majority of pores are in the nano-size range. As a result, continuum-based approaches may not be appropriate to simulate flow in such systems. Molecular dynamics (MD) simulations are capable of capturing the relevant microscale physics. Their relatively high computational expense, however, restricts MD simulations to rather small systems and domains. This limitation creates a gap between computational need of macroscale systems and capabilities of MD simulations. The lattice Boltzmann method (LBM) is a suitable candidate to bridge this gap. In this work, the multiple-relaxation-time (MRT)-LBM is used to study methane transport in nano-size pores. Adsorption effects near solid boundaries, as well as non-ideal behavior of fluids, are accounted for via incorporating appropriate force terms in LBM. In this work, parameters associated with the force terms in the equation of state are studied in detail, and a workflow is proposed to determine optimal values of these parameters for gas flow in slit pores. Specifically, we establish these parameters such that the range of density values that the model is able to simulate is maximized. We demonstrate this workflow by simulating gas flow where velocity and density profiles from MD simulations are used as reference data. Results from LBM simulations are in good agreement with MD reference data for pores that are 4 nm in width or larger. Moreover, we propose a preconditioning scheme to improve the stability of LBM in dealing with complex geometries. The robustness of this scheme is demonstrated by simulating several roughness geometries. This work motivates the use of LBM in scale translation of the physics of mass transport in more complex permeable media.

03 NATURAL GAS↗
DOE OSTI2025

Directed Synthesis of Gold Nanoparticle Superstructures Using Self-Assembling Peptoids Containing Metal-Bonding N-Heterocyclic Carbenes

N-Heterocyclic carbene (NHC) ligands, with strong metal-binding affinity, offer a robust platform for constructing organic–inorganic nanohybrids with high stability and tunable properties. However, achieving precise structural control in a simple manner remains challenging. Here, we report a one-pot synthesis of nanohybrids using self-assembling peptoids functionalized with histidine-2-ylidene, which simultaneously enable peptoid assembly and NHC–metal binding. Histidine-2-ylidene-functionalized peptoids were designed to self-assemble and provide NHC binding sites, while AuNPs served as the inorganic component due to NHCs’ strong affinity for gold surfaces. The resulting peptoid-NHC@AuNPs form well-defined vesicles that are characterized by UV–vis spectroscopy, X-ray photoelectron spectroscopy, and electron microscopy. Importantly, the vesicle size and morphology can be tuned via the peptoid sequence or environmental conditions. Further experiments highlight the crucial role of the NHC sites in the formation and stabilization of these nanohybrids. This modular strategy offers a versatile route to fabricating functional NHC-based nanohybrids for potential applications in sensing.

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

Rational Electrolyte Design for Elevated-Temperature and Thermally Stable Lithium-Ion Batteries with Nickel-Rich Cathodes

As the energy density of lithium-ion batteries (LIBs) increases, the shortened cycle life and the increased safety hazard of LIBs are drawing increasing concerns. To address such challenges, a series of localized high-concentration electrolytes (LHCEs) based on a solvating-solvent mixture of tetramethylene sulfone and trimethyl phosphate and a high flash-point diluent 1H,1H,5H-octafluoropentyl 1,1,2,2-tetrafluoroethyl ether were designed. The LHCEs exhibited non-flammability and greatly suppressed heat release at high temperatures, which would potentially improve the safety performance of the LIBs. Moreover, the optimal LHCE achieved capacity retentions of 87.1% and 81.7% in graphite||LiNi 0.8 Mn 0.1 Co 0.1 O 2 cells after 500 cycles at 25 °C and 45 °C, respectively, which were significantly better than the conventional electrolyte, whose capacity retentions were only 75.2% and 38.5% under the same condition. Mechanistic studies revealed that the LHCE not only formed a more robust solid electrolyte interphase, but also exhibited improved anodic stability, compared with the conventional electrolyte. Further, this work sheds light in rational electrolyte design for high energy density LIBs with high battery performance and low safety concerns.

25 ENERGY STORAGE↗
DOE OSTI2023

Dicarbonyl Electrolyte for High-Voltage Lithium Metal Batteries: Importance of the Entropy of Solvation in Bidentate Solvent

An electrolyte system based on dicarbonyl solvents has been proposed and implemented in lithium metal batteries (LMBs). Among several dicarbonyl solvents explored, dimethyl dicarbonate (DMDC) emerged as the most promising electrolyte candidate. Interestingly, despite the structural similarities between DMDC and its monocarbonyl counterpart DMC, the DMDC electrolyte exhibits higher solvent coordination, even at the same lithium-to-carbonyl ratio. Further, this leads to the formation of a more robust solid-electrolyte interphase and enhances the anodic stability of the electrolyte. Notably, in various electrolyte systems, the solvation energy is typically enthalpy-driven. However, the bidentate nature of DMDC introduces a significant role for the entropy of solvation because the Li + -DMDC complexes release fewer free molecules. With the addition of non-solvating co-solvent 1,1,2,2-tetrafluoro-ethyl 2,2,3,3-tetrafluoro-propyl ether (TTE), which reduces the viscosity of the electrolyte, the DMDC-TTE system enables remarkably stable cycling of the lithium anode by manipulating the entropy of solvation. This introduces a new strategy for tailoring functional electrolyte systems.

25 ENERGY STORAGE↗
DOE OSTI2026

Two-Dimensional Perovskite Single-Nanowire Photodetectors

High-performance microphotodetectors require materials that combine strong light–matter interaction, fast charge transport, and ambient stability. Here, we demonstrate single-nanowire devices based on the 2D perovskite (TPA3) 2 PbBr 4 , synthesized via a controlled slow-cooling self-assembly process that yields defect-minimized, anisotropic nanowires with smooth facets. These microphotodetectors exhibit ultralow dark currents (∼10 –15 A), high responsivity (up to 156 mA W –1 ), and exceptional specific detectivity (∼10 11 Jones) under near-UV (405 nm) illumination, with rise and fall times in the millisecond regime. The superior detectivity is primarily driven by the suppression of thermal noise through the material’s ultralow dark current, while the millisecond temporal response is governed by high-intensity trap-filling dynamics. The devices maintain stable operation over 4000 s of continuous on/off cycling and show remarkable ambient stability over weeks, attributed to dense crystal packing and robust organic cation layers. Furthermore, the influence of nanowire thickness on the charge collection efficiency is systematically elucidated through optical penetration depth analysis, highlighting design principles for optimizing low-dimensional perovskite photodetectors. This study introduces single 2D perovskite nanowires as a versatile platform for miniaturized, high-performance optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Shaping the Water-Harvesting Behavior of Metal–Organic Frameworks Aided by Fine-Tuned GPT Models

Here, we construct a data set of metal–organic framework (MOF) linkers and employ a fine-tuned GPT assistant to propose MOF linker designs by mutating and modifying the existing linker structures. This strategy allows the GPT model to learn the intricate language of chemistry in molecular representations, thereby achieving an enhanced accuracy in generating linker structures compared with its base models. Aiming to highlight the significance of linker design strategies in advancing the discovery of water-harvesting MOFs, we conducted a systematic MOF variant expansion upon state-of-the-art MOF-303 utilizing a multidimensional approach that integrates linker extension with multivariate tuning strategies. We synthesized a series of isoreticular aluminum MOFs, termed Long-Arm MOFs (LAMOF-1 to LAMOF-10), featuring linkers that bear various combinations of heteroatoms in their five-membered ring moiety, replacing pyrazole with either thiophene, furan, or thiazole rings or a combination of two. Beyond their consistent and robust architecture, as demonstrated by permanent porosity and thermal stability, the LAMOF series offers a generalizable synthesis strategy. Importantly, these 10 LAMOFs establish new benchmarks for water uptake (up to 0.64 g g –1 ) and operational humidity ranges (between 13 and 53%), thereby expanding the diversity of water-harvesting MOFs.

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

Space-time crystals from particle-like topological solitons

Time crystals are unexpected states of matter that spontaneously break time-translation symmetry either in a discrete or continuous manner. However, spatially mesoscale space-time crystals that break both space and time symmetries have not been reported. Here we report a continuous space-time crystal in a nematic liquid crystal driven by ambient-power, constant-intensity unstructured light. Our numerically constructed four-dimensional configurations exhibit good agreement with these experimental findings. Although meeting the established criteria to identify time-crystalline order, both experiments and computer simulations reveal a space-time crystallization phase formed by particle-like topological solitons. The robustness against temporal perturbations and spatiotemporal dislocations shows the stability and rigidity of the studied space-time crystals, which relates to their locally topological nature and many-body interactions between emergent spontaneously twisted, particle-like solitonic building blocks. Their potential technological utility includes optical devices, photonic space-time crystal generators, telecommunications and anti-counterfeiting designs, among others.

Liquid crystals↗
DOE OSTI2023

Air-stable ternary organic solar cells achieved by using fullerene additives in non-fullerene acceptor-polymer donor blends

Organic solar cells (OSCs) based on donor–acceptor blends have shown a rapid improvement in power conversion efficiency (PCE) now approaching, for small cells, those of the state-of-the art commercial solar modules. However, performance degradation remains one of the most critical impediments for OSC technology commercialization. Ternary solar cells where a third component, for instance an acceptor, is added to a non-fullerene acceptor–polymer donor blend are an effective approach for improving both OSC efficiency and long-term stability. Here, in this work, we study the role of two fullerene acceptors, ET18 and PCBM, as the third component in P D :Y6 blends. These fullerene derivatives significantly enhance the cell stability, which retained >90% of their initial PCEs (13–14%) even after storage in air for 6 months, compared to only ~20% retention for the binary devices. GIWAXS, AFM, in situ impedance spectroscopy and femtosecond transient absorption spectroscopy measurements reveal that the enhanced stability of the ternary devices results from a more robust blend morphology reducing charge recombination in the ternary devices during aging.

14 SOLAR ENERGY↗
DOE OSTI2024

Flexible, transparent, and sustainable cellulose-based films for organic solar cell substrates

Cellulose, often considered a highly promising substitute for petroleum-based plastics, offers several compelling advantages, including abundant availability, cost-effectiveness, environmental friendliness, and biodegradability. However, its inherent highly crystalline structure and extensive hydrogen-bonded network pose challenges for processing and recycling. Here, in this study, we introduce the concept of cellulose vitrimers (CVs), wherein dynamic bonds are incorporated to reconfigure the hydrogen-bonded network, resulting in a mechanically robust, highly transparent material. CVs exhibit exceptional malleability, thermal stability, and noteworthy resistance to water and solvents. Due to the dynamic bond disassociation, CVs can be effectively chemically recycled using a well-established “dissolution-and-reforming” process. Moreover, CVs have proven successful as flexible substrate materials for organic solar cells, outperforming traditional petroleum-based polyethylene naphthalate (PEN). Given these advantages, CVs have the potential to replace conventional petroleum-based materials as recyclable and environmentally friendly alternatives, particularly within the realm of electronic devices and displays.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Charge Condensation and Lattice Coupling Drives Stripe Formation in Nickelates

Revealing the predominant driving force behind symmetry breaking in correlated materials is sometimes a formidable task due to the intertwined nature of different degrees of freedom. This is the case for La 2–x Sr x NiO 4+δ , in which coupled incommensurate charge and spin stripes form at low temperatures. Here, we use resonant x-ray photon correlation spectroscopy to study the temporal stability and domain memory of the charge and spin stripes in La 2–x Sr x NiO 4+δ . Although spin stripes are more spatially correlated, charge stripes maintain a better temporal stability against temperature change. More intriguingly, charge order shows robust domain memory with thermal cycling up to 250 K, far above the ordering temperature. Furthermore, these results demonstrate the pinning of charge stripes to the lattice and that charge condensation is the predominant factor in the formation of stripe orders in nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Scalable Federated Learning for Scientific Foundation Models on Leadership-Class Systems

Federated learning (FL) at leadership-class HPC systems remains largely unexplored, despite growing interest in deploying federated workflows on modern HPC systems. This paper provides the first system-level empirical characterization of federated fine-tuning of pretrained foundation models on an exascale supercomputer under a multi-node deployment. Using up to 96 concurrent FL clients deployed across Frontier nodes, we study the impact of client scale, model size, data heterogeneity, partial participation, and differential privacy on runtime, communication overhead, and convergence stability. Our results show that pretrained transformer models remain robust to heterogeneity, client dropout, and privacy noise, while system efficiency degrades rapidly with scale as synchronizat and orchestration dominate runtime. We further demonstrate that system-aware execution strategies, including intra-node aggregation and early aggregation, significantly reduce wall-clock time without degrading model quality. These findings establish a practical performance baseline and inform the design of communication-efficient FL systems on leadership-class HPC platforms.

Kotevska, Olivera [ORNL] (ORCID:0000000316772243)↗
DOE OSTI2024

Editorial: Editors’ showcase: fuels and chemicals

Throughout its history, industrial microbiology has answered many challenges; food and beverage, antibiotics, pharmaceuticals, nutraceuticals, biomaterials, fuels, and chemicals, often with billions of dollars of impact on markets and society. But these efforts pale in comparison to the challenge of planetary-scale carbon management, which must balance the circularity of a carbon economy with the sequestration of excess environmental carbon. Biorefineries, integrating carbon capture with diverse bioproduct markets, offer our best route to stabilizing an unbalanced global carbon cycle while powering a robust and equitable bioeconomy.

09 BIOMASS FUELS↗
NASA NTRS1983

Structural Dynamics and Control of Large Space Structures, 1982

Basic research in the control of large space structures is discussed. Active damping and control of flexible beams, active stabilization of flexible antenna feed towers, spacecraft docking, and robust pointing control of large space platform payloads are among the topics discussed.

Brumfield, M. L.↗
NASA NTRS1994

Advanced Teleoperator Control System

Proposed teleoperator control system incorporates several advanced features to improve coordination between remote robotic manipulator (slave arm) and human operator at control manipulator (master arm). Provides superior performance in terms of error profiles and task-completion time in presence of human control errors varying over wide range and maintains stability under large signal-propagation delays. System highly robust in presence of nonlinearities and incorrect human commands in both position and rate modes of control.

Lee, Sukhan↗
NASA NTRS2006

Modular, Intelligent Power Systems for Space Exploration

NASA's new Space Exploration Initiative demands that vehicles, habitats, and rovers achieve unprecedented levels of reliability, safety, effectiveness, and affordability. Modular and intelligent electrical power systems are critical to achieving those goals. Modular electrical power systems naturally increase reliability and safety through built-in fault tolerance. These modular systems also enable standardization across a multitude of systems, thereby greatly increasing affordability of the programs. Various technologies being developed to support this new paradigm for space power systems will be presented. Examples include the use of digital control in power electronics to enable better performance and advanced modularity functions such as distributed, master-less control and series input power conversion. Also, digital control and robust communication enables new levels of power system control, stability, fault detection, and health management. Summary results from recent development efforts are presented along with expected future technology development needs required to support NASA's ambitious space exploration goals.

Button, Robert↗
NASA NTRS2017

The Incidence and Fate of Volatile Methyl Siloxanes in a Crewed Spacecraft Cabin

Volatile methyl siloxanes (VMS) arise from diverse, pervasive sources aboard crewed spacecraft ranging from materials offgassing to volatilization from personal care products. These sources lead to a persistent VMS compound presence in the cabin environment that must be considered for robust life support system design. Volatile methyl siloxane compound stability in the cabin environment presents an additional technical issue because degradation products such as dimethylsilanediol (DMSD) are highly soluble in water leading to a unique load challenge for water purification processes. The incidence and fate of VMS compounds as observed in the terrestrial atmosphere, water, and surface (soil) environmental compartments have been evaluated as an analogy for a crewed cabin environment. Volatile methyl siloxane removal pathways aboard crewed spacecraft are discussed and a material balance accounting for a DMSD production mechanism consistent with in-flight observations is presented.

Perry, Jay L.↗
NASA NTRS2020

Assessment of Transition Modeling Capability in OVERFLOW with Emphasis on Swept-Wing Configurations

In preparation for comparisons with data obtained from the recently concluded experiments in the National Transonic Facility at the NASA Langley Research Center on the new common research model with natural laminar flow (CRM-NLF), an assessment of the current transition modeling capability in the NASA OVERFLOW 2.2o code has been carried out. A combination of the available experimental data and linear stability analysis is used to evaluate the accuracy and robustness of these models for selected swept-wing type configurations, with significant crossflow. An additional goal for this work involves providing a comparative assessment of the relevant transition models in the context of a single flow solver and identifying model limitations as well as the potential for future improvements that would help strengthen the physical basis of such transition models. Included in this investigation is an assessment of the sensitivities of the underlying transition models to grid resolution (wall-normal, as well as streamwise and spanwise) and the values of extra input parameters such as the level of surface roughness and freestream turbulence variables. The flow configurations targeted in this assessment include the NASA NLF(2)-0415 swept-wing configuration, the sickle-shaped wing introduced by the Technical University of Braunschweig, and the wing-body configuration of the CRM model from the fourth and fifth AIAA CFD Drag Prediction Workshops.

Freestream velocity↗