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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analytical ab initio hessian from a deep learning potential for transition state optimization

Identifying transition states—saddle points on the potential energy surface connecting reactant and product minima—is central to predicting kinetic barriers and understanding chemical reaction mechanisms. In this work, we train a fully differentiable equivariant neural network potential, NewtonNet, on thousands of organic reactions and derive the analytical Hessians. By reducing the computational cost by several orders of magnitude relative to the density functional theory (DFT) ab initio source, we can afford to use the learned Hessians at every step for the saddle point optimizations. We show that the full machine learned (ML) Hessian robustly finds the transition states of 240 unseen organic reactions, even when the quality of the initial guess structures are degraded, while reducing the number of optimization steps to convergence by 2–3× compared to the quasi-Newton DFT and ML methods. All data generation, NewtonNet model, and ML transition state finding methods are available in an automated workflow.

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

A bipartite bacterial virulence factor targets the complement system and neutrophil activation

Abstract The complement system and neutrophils constitute the two main pillars of the host innate immune defense against infection by bacterial pathogens. Here, we identify T-Mac, a novel virulence factor of the periodontal pathogen Treponema denticola that allows bacteria to evade both defense systems. We show that T-Mac is expressed as a pre-protein that is cleaved into two functional units. The N-terminal fragment has two immunoglobulin-like domains and binds with high affinity to the major neutrophil chemokine receptors FPR1 and CXCR1, blocking N -formyl-Met-Leu-Phe- and IL-8-induced neutrophil chemotaxis and activation. The C-terminal fragment functions as a cysteine protease with a unique proteolytic activity and structure, which degrades several components of the complement system, such as C3 and C3b. Murine infection studies further reveal a critical T-Mac role in tissue damage and inflammation caused by bacterial infection. Collectively, these results disclose a novel innate immunity-evasion strategy, and open avenues for investigating the role of cysteine proteases and immunoglobulin-like domains of gram-positive and -negative bacterial pathogens.

Kurniyati, Kurni↗
DOE OSTI2026

Evaluation of Radiation Transport Through a Nuclear-Grade Sandwich Composite

The development and deployment of microreactors are often synonymous with their transportability; however, designing a shield which is appropriate for both transportation and operations is challenging. A recent approach is the use of composite style shield which combines the reactor pressure vessel and biological shielding into a single unit to enhance the shields effectiveness without degrading the structural properties. To assess the viability of a nuclear grade sandwich composite (NGSC), and understanding of how radiation transports through the shield needs to be understood to select the appropriate materials. This work examines a two-layered NGSC of varying thicknesses with two primary shielding materials (tungsten-tetraboride cermet and boron carbide). To assess the NGSC, quantities of interest including neutron attenuation, photon attenuation, energy deposition, displacements per atom, helium generation, and dose are examined. Altogether, it is found that a combination of both tungsten-tetraboride and boron carbide are necessary to act as an appropriate shield, where the order in which these materials are place in the composite are important to their effectiveness.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

A combined TEM and SAXS study of the growth and self-assembly of ultrathin Pt nanowires

Ultrathin Pt nanowires possess high activity for various electrocatalytic applications. However, little work has focused on understanding their growth mechanisms. Herein, we utilize a combination of time-dependent, ex situ transmission electron microscopy (TEM) and small angle x-ray scattering (SAXS) techniques to observe the growth process in addition to associated surfactant-based interactions. TEM images indicate that initially nanoparticles are formed within 30 s; these small 'seed' particles quickly elongate to form ultrathin nanowires after 2 min. These motifs remain relatively unchanged in size and shape up to 480 min of reaction. Complementary SAXS data suggests that the initial nanoparticles, which are coated by a surfactant bilayer, arrange into a bcc superlattice. With increasing reaction time, the bcc lattice disappears as the nanoparticles grow into nanowires, which then self-assemble into a columnar hexagonal structure in which the individual nanowires are covered by a CTAB monolayer. The hexagonal structure eventually degrades, thereby leading to the formation of lamellar stacking phases comprised of surfactant bilayers. To the best of our knowledge, this is the first time that SAXS has been used to monitor the growth and self-assembly of Pt nanowires. In conclusion, these insights can be used to better understand and rationally control the formation of anisotropic motifs of other metallic nanostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Quantitative Systems Modeling for Critical Infrastructure Predictions in Climate Change: A National Defense Framework

Any national defense is dependent on the efficacy of the available physical infrastructure. Whatever degrades infrastructure, structurally, physically, architecturally, or esthetically, is of interest to the nation. Climate change is now a major significant factor of interest impinging on national critical infrastructure. The devastating effects of climate change have increasing pervasiveness throughout the world. The impact on critical infrastructure is of particular interest to researchers. In consonance with ASCE-ASME's special issue on critical infrastructure protection and resilience, this paper presents a systems-modeling approach for critical infrastructure and predictions in relation to climate change agreements in COP26. The paper addresses high-level critical systems-based assessment of the social, legal, economic, and technical nuances impinging on the viability of COP26 agreements. The paper was written using a multinational collaboration approach. In conclusion, the specific focus of national defense is used as the backdrop for the methodology of the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Conceptual Design of Temperature-Controlled Fueled-Salt Irradiation Experiment to Support Demonstration of Advanced Nuclear Reactors

The irradiation testing of fuel-bearing molten salts is critical to supporting the development and demonstration of molten salt reactors (MSRs). These experiments can inform several important reactor design and safety parameters, including source term modeling, evolution of thermophysical properties with burn-up, and the degradation of structural materials under reactor relevant conditions. Idaho National Laboratory is designing an instrumented and heated high temperature molten salt-fueled irradiation capsule to study the behavior of the fuel salt during in-pile irradiation. This paper details the neutronics, thermal, and mechanical analysis performed to-date. Parametric studies are performed to assess a range of material, different experiment dimensions, two in-reactor positions, and the fuel enrichment used. Principal recommendations are to opt for a peripheral reactor position to alleviate neutronic constraints, a thin salt annulus to alleviate thermal constraints, and high-temperature alloys that provide additional safety margins.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

2023 SRNL Aging and Lifetimes Report: Tritium Aging of Welded and Additively Manufactured Austenitic Stainless Steels

This report documents work performed in fiscal year 2023 at Savannah River National Laboratory (SRNL) collaborating with Sandia National Laboratories in support of the Aging and Lifetimes program. This work supports Gas Transfer Systems (GTS) design by measuring the mechanical behavior of structural materials used in GTS. Data on properties in relevant conditions are crucial for GTS lifetime assessments and predictions. To simulate relevant conditions, SRNL, in concert with the Savannah River Site, thermally pre-charges test specimens with tritium and stores them at -80°C to allow the tritium decay product, helium-3, to build up while limiting tritium diffusion. According to test plans based on how much helium-3 has accumulated, specimens are removed from storage and tested. Results from mechanical testing provide an empirical basis for GTS design as well as insight to how these structural materials degrade in a tritium environment.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1974

Environmental carbon dioxide control

A study of environmental carbon dioxide control for NASA EVA missions found solid potassium carbonate to be an effective regenerable absorbent in maintaining low carbon dioxide levels. The supported sorbent was capable of repeated regeneration below 150 C without appreciable degradation. Optimum structures in the form of thin pliable sheets of carbonate, inert support and binder were developed. Interpretation of a new solid-gas pore closing model helped predict the optimum sorbent and analysis of individual sorbent sheet performance in a thin rectangular channel sorber can predict packed bed performance.

Onischak, M.↗
NASA NTRS1991

Probabilistic lifetime strength of aerospace materials via computational simulation

The results of a second year effort of a research program are presented. The research included development of methodology that provides probabilistic lifetime strength of aerospace materials via computational simulation. A probabilistic phenomenological constitutive relationship, in the form of a randomized multifactor interaction equation, is postulated for strength degradation of structural components of aerospace propulsion systems subjected to a number of effects of primitive variables. These primitive variables often originate in the environment and may include stress from loading, temperature, chemical, or radiation attack. This multifactor interaction constitutive equation is included in the computer program, PROMISS. Also included in the research is the development of methodology to calibrate the constitutive equation using actual experimental materials data together with the multiple linear regression of that data.

Boyce, Lola↗
NASA NTRS1991

Quantification of uncertainties in coupled material degradation processes - High temperature, fatigue and creep

This paper describes the development of methodology that provides for quantification of uncertainties in lifetime strength of aerospace materials subjected to a number of diverse effects. A probabilistic material degradation model, in the form of a randomized multifactor interaction equation, has been postulated for lifetime strength degradation of structural components of aerospace propulsion systems. The model includes effects that typically reduce lifetime strength and may include temperature, mechanical fatigue, creep and others. The paper also includes the analysis of experimental data from the open literature for Inconel 718. These data are used to provide an initial check for model validity, as well as for calibration of the model's empirical material constants. The model validity check and calibration is carried out for three effects, namely, high temperature, mechanical fatigue and creep.

Boyce, L.↗
NASA NTRS2004

Failure of Non-Circular Composite Cylinders

In this study, a progressive failure analysis is used to investigate leakage in internally pressurized non-circular composite cylinders. This type of approach accounts for the localized loss of stiffness when material failure occurs at some location in a structure by degrading the local material elastic properties by a certain factor. The manner in which this degradation of material properties takes place depends on the failure modes, which are determined by the application of a failure criterion. The finite-element code STAGS, which has the capability to perform progressive failure analysis using different degradation schemes and failure criteria, is utilized to analyze laboratory scale, graphite-epoxy, elliptical cylinders with quasi-isotropic, circumferentially-stiff, and axially-stiff material orthotropies. The results are divided into two parts. The first part shows that leakage, which is assumed to develop if there is material failure in every layer at some axial and circumferential location within the cylinder, does not occur without failure of fibers. Moreover before fibers begin to fail, only matrix tensile failures, or matrix cracking, takes place, and at least one layer in all three cylinders studied remain uncracked, preventing the formation of a leakage path. That determination is corroborated by the use of different degradation schemes and various failure criteria. Among the degradation schemes investigated are the degradation of different engineering properties, the use of various degradation factors, the recursive or non-recursive degradation of the engineering properties, and the degradation of material properties using different computational approaches. The failure criteria used in the analysis include the noninteractive maximum stress criterion and the interactive Hashin and Tsai-Wu criteria. The second part of the results shows that leakage occurs due to a combination of matrix tensile and compressive, fiber tensile and compressive, and inplane shear failure modes in all three cylinders. Leakage develops after a relatively low amount of fiber damage, at about the same pressure for three material orthotropies, and at approximately the same location.

Hyer, M. W.↗
NASA NTRS2005

Feasibility Assessment for Pressure Casting of Ceramic-Aluminum Composites for NASA's Propulsion Applications

Feasibility assessment of pressure casting of ceramic-aluminum composites for NASA% propulsion applications is summarized. A combination of several demonstration projects to produce three unique components for liquid hydrogen-oxygen rocket engine% flanges, valves and turbo-pump housing are conducted. These components are made from boron carbide, silicon carbide and alumina powders fabricated into complex net shaped parts using dry green powder compaction, slip casting or a novel 3D ink-jet printing process, followed by sintering to produce performs that can be pressure cast by infiltration with molten aluminum. I n addition, joining techniques are also explored to insure that these components can be assembled into a structure without degrading their highly tailored properties. The feasibility assessment was made to determine if these new materials could provide a significant weight savings, thereby reducing vehicle launch costs, while being durable materials to increase safety and performance for propulsion system.

Lee, Jonathan A.↗
DOE OSTI2022

Recovering Native-Like Lignin from Poplar Biomass Using Flow-Through Solvolysis

Lignin valorization, frequently involving a depolymerization step, is necessary for economic production of lignocellulosic biofuels. However, isolation of lignin frequently degrades the structure such that depolymerization yields from the isolated lignin are decreased relative to the "native" lignin present in the plant. In this work we show that by using flow-through extraction with methanol at 225 degrees C, combined with rapid quenching, we can isolate a "native-like" lignin that produces monomer yields comparable the lignin in the parent biomass under reductive catalytic fractionation (RCF) conditions. This isolated, native-like lignin is shelf-stable at room temperature on a time scale of months, and can be concentrated to a lignin oil and reconstituted in methanol without losing activity. These features will facilitate the study of intrinsic lignin properties and steady-state depolymerization processes.

BIOMASS FUELS↗
DOE OSTI2020

Assessment of Grizzly Capabilities for Reactor Pressure Vessels and Reinforced Concrete Structures

Over the last several years, capabilities to simulate the progression and effects of degradation in critical structures in light water reactor (LWR) nuclear power plants have been under development in the Grizzly code. Age-related material degradation is important for a number of systems in LWRs, but the main focus for Grizzly development has been on reactor pressure vessels (RPVs) and concrete structures because of their central role and the difficulty of replacement of these structures if they are found to be degraded to an unacceptable degree. The capabilities for analyzing both RPVs and concrete structures in Grizzly have reached a point where the feature sets are sufficiently complete to perform credible analyses of those types of structures. Because of this, the emphasis has shifted from foundational development to assessing the accuracy of these modeling capabilities on representative problems of interest and on improving the physical basis of those models to improve their ability to predict the actual response of those structural systems. This report documents a first set of test cases that have been developed to assess the Grizzly code on real-world problems for these two types of structures. For RPVs, these test cases consist of a set of benchmark problems where Grizzly is compared to another code. For concrete structures, a set of models of experimental specimens designed to characterize the multidimensional swelling response of reinforced concrete members due to alkali-silica reaction (ASR) has been developed and compared with experimental results. Both the RPV and concrete test cases developed here are much more computationally intensive than the small regression tests that are used in the testing that Grizzly undergoes every time a proposed set of changes is made to ensure that those changes do not adversely affect previously established behavior. A system for regularly running these large problems to monitor the behavior of the code as it is developed has been instituted. While these test cases generally indicate good comparison with the benchmark results, they also indicate areas where further development is warranted.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1987

Surface catalytic degradation study of two linear perfluoropolyalkylethers at 345 C

Thin-liquid-film degradation studies of two commercially available perfluoropolyalkylether fluids (PFAE) were performed at 345 C, in nitrogen and air atmospheres, on iron and 440 C stainless steel surfaces. It was found that one fluid degraded on both iron and 440 C stainless steel surfaces in an air atmosphere, whereas the other fluid did not degrade. Chemical analysis revealed that the test fluid degraded to lower molecular weight products and that the degradation was accompanied by the formation of a brownish deposit on both the iron and 440 C stainless steel surfaces. Surface analysis of the deposit revealed a susbstantial amount of iron oxide (Fe2O3). It was hypothesized that the fluid which degraded did so because of its acetal structure. The other fluid, lacking the acetal structure, did not degrade.

Morales, Wilfredo↗