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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

NASA LeRC/Akron University Graduate Cooperative Fellowship Program and Graduate Student Researchers Program

On June 1, 1980, the University of Akron and the NASA Lewis Research Center (LERC) established a Graduate Cooperative Fellowship Program in the specialized areas of Engine Structural Analysis and Dynamics, Computational Mechanics, Mechanics of Composite Materials, and Structural Optimization, in order to promote and develop requisite technologies in these areas of engine technology. The objectives of this program are consistent with those of the NASA Engine Structure Program in which graduate students of the University of Akron participate by conducting research at Lewis. This report is the second on this grant and summarizes the second and third year research effort, which includes the participation of five graduate students where each student selects one of the above areas as his special field of interest. Each student is required to spend 30 percent of his educational training time at the NASA Lewis Research Center and the balance at the University of Akron. His course work is judiciously selected and tailored to prepare him for research work in his field of interest. A research topic is selected for each student while in residence at the NASA Lewis Research Center, which is also approved by the faculty of the University of Akron as his thesis topic for a Master's and/or a Ph.D. degree.

Fertis, D. G.↗
DOE OSTI2018

Efficient discrimination of natural stereoisomers of chicoric acid, an HIV-1 integrase inhibitor

Plants from the Asteraceae family are known to contain a wide spectrum of phytochemicals with various nutraceutical properties. One important phytochemical, chicoric acid (CA), is reported to exist in plants, such as Sonchus oleraceus and Bidens pilosa, as stereoisomers. They occur either as the naturally abundant RR-chicoric acid (RR-CA), or the less abundant RS-chicoric acid (RS-CA), also known as meso-chicoric acid. To date, little is known about the biological activity of RS-CA, but there is evidence of its anti-HIV (human immunodeficiency virus) properties. In this study, a reliable analytical method was developed to distinguish between the two stereoisomers detected in S. oleraceus and B. pilosa. Structure identification used liquid chromatography–mass spectrometry (LC-MS) in combination with ultraviolet radiation (UV) -induced geometrical isomerization, molecular dynamics (MD) simulations, and density functional theory (DFT) models. Optimized structures from DFT calculations were used for docking studies against the HIV-1 integrase enzyme. Different retention times on the reverse phase chromatograms revealed the plants produce two different CA stereoisomers: S. oleraceus produced the RR-CA isomer, while B. pilosa produced the RS-CA isomer. DFT results demonstrated the RR-CA molecule was more stable than RS-CA due to the stabilizing force of intra-molecular hydrogen bonding. Differences in the HIV-1 integrase enzyme binding modes were observed, with the RR-CA being a more potent inhibitor than the RS-CA molecule. The results highlight the significance of plant metabolite structural complexity from both chemical and biological perspectives. Artificial formation of geometrical isomers, in combination with the predictive ability of DFT models and the resolving power of the LC-MS, can be exploited to distinguish closely related compounds, in particular stereoisomers.

chicoric acid, RR-chicoric acid, RS-chicoric acid,↗
DOE OSTI2022

Hydrogen bonds and dispersion forces serving as molecular locks for tailored Group 11 bis(amidine) complexes

A flexible polydentate bis(amidine) ligand LH 2 , LH 2 = {CH 2 NH( t Bu)C=N-2-(6-MePy)} 2 , operates as a molecular lock for various coinage metal fragments and forms the dinuclear complexes [LH 2 (MCl) 2 ], M = Cu (1), Au (2), the coordination polymer [{(LH 2 ) 2 (py) 2 (AgCl) 3 }(py) 3 ] n (3), and the dimesityl-digold complex [LH 2 (AuMes) 2 ] (4) by formal insertion of MR fragments (M = Cu, Ag, Au; R = Cl, Mes) into the N–H∙∙∙N hydrogen bonds of LH 2 in yields of 43–95%. Complexes 1, 2, and 4 adopt C 2 -symmetrical structures in the solid state featuring two interconnected 11-membered rings that are locked by two intramolecular N–H∙∙∙R–M hydrogen bonds. QTAIM analyses of the computational geometry-optimized structures 1a, 2a, and 4a reveal 13, 11, and 22 additional bond critical points, respectively, all of which are related to weak intramolecular attractive interactions, predominantly representing dispersion forces, contributing to the conformational stabilization of the C2-symmetrical stereoisomers in the solid state. Variable-temperature 1 H NMR spectroscopy in combination with DFT calculations indicate a dynamic conformational interconversion between two C 2 -symmetrical ground state structures in solution (ΔG ‡ c = 11.1–13.8 kcal mol –1 ), which is accompanied by the formation of an intermediate possessing C i symmetry that retains the hydrogen bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Progress in the Fabrication and Testing of Telescope Mirrors for the James Webb Space Telescope

The telescope of the James Webb Space Telescope (JWST) is an f/20, three mirror anastigmat design, passively cooled (40K) in an L2 orbit. The design provides diffraction limited performance (Strehl > or = 0.8) at .=2 m. To fit within the launch vehicle envelope (Arianne V), the 6.6 meter primary mirror and the secondary mirror support structure are folded for launch, then deployed and aligned in space. The primary mirror is composed of 18 individual, 1.3 meter (flat flat) hexagonal segments, each adjustable in seven degrees of freedom (six rigid body + radius of curvature) provided by a set of high precision actuators. The actuated secondary mirror (approx.0.74m) is similarly positioned in six degrees of rigid body motion. The approx..70x.51m, fixed tertiary and approx. 0.17m, flat fine steering mirror complete the telescope mirror complement. The telescope is supported by a composite structure optimized for performance at cryogenic temperatures. All telescope mirrors are made of Be with substantial light-weighting (21 kg for each 1.3M primary segment). Additional Be mounting and supporting structure for the high precision (approx.10nm steps) actuators are attached to the primary segments and secondary mirror. All mirrors undergo a process of thermal stabilization to reduce stress. An extensive series of interferometric measurements guide each step of the polishing process. Final polishing must account for any deformation between the ambient temperature of polishing and the cryogenic, operational temperature. This is accomplished by producing highly precise, cryo deformation target maps of each surface which are incorporated into the final polishing cycle. All flight mirrors have now completed polishing, coating with protected Au and final cryo testing, and the telescope is on track to meet all system requirements. We here review the measured performance of the component mirrors and the predicted performance of the flight telescope.

Bowers, Charles↗
DOE OSTI2023

Relative-Humidity Dependence of Electrochemically Active Surface Area in Porous Carbon Catalyst Layers

Polymer-electrolyte fuel cells (PEFCs) utilize porous catalyst layers (CLs) formed of carbon supports on which Pt particles are deposited and ionomer films are distributed. Carbon supports themselves have varying degrees of porosity, where high-surface-area carbon (HSC) supports possess nanometer-sized interior pores that are suitable for Pt nanoparticle deposition but prevent deleterious ionomer penetration. However, this requires protons to transport through water pathways inside the pores. To understand the generation of such pathways, we examine the various mechanisms of water uptake by PEFC CLs, and the subsequent impact of water uptake on Pt utilization through developing a multiphysics model of the water wetting phenomena as a function of relative humidity. The model details water uptake via ionomer absorption, capillary condensation in the hydrophilic pores, and surface adsorption using molecular potential that account for various water and surface dipole interactions. The results quantify how mesoporous carbons with highly hydrophilic pores increase Pt utilization through the development of wetted layers, which at the same time enable optimized gas-transport pathways. It also demonstrates the impact of pore-size distribution (PSD) and physical and chemical parameters on the water uptake phenomena, allowing for future CL particle and structure optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Optimal Tool Design for Grinding Operations

An algorithm is outlined for the design of abrasive tools of optimal structure for a specific grinding operation, ensuring maximum productivity and minimum cost. Systems analysis is employed. Mathematical models for the design calculation are presented, and an example is given to illustrate the optimization of grinding tools.

42 ENGINEERING↗
DOE OSTI2021

Study of an Integration Platform Based on an Adiabatic Active-Layer Waveguide Connection for InP Photonic Device Integration Mirroring That of Heterogeneous Integration on Silicon

In this work, a photonic device integration platform capable of integration of active-passive InP-based photonic devices without the use of material regrowth is introduced. The platform makes use of an adiabatic active-layer waveguide connection (ALWC) to move an optical beam between active and passive devices. The performance of this platform is analyzed using an example made up of four main sections: (1) a fiber coupling section for enabling vertical beam coupling from optical fiber into the photonic chip using a mode-matched surface grating with apodized duty cycles; (2) a transparent waveguide section for realizing passive photonic devices; (3) an adiabatic mode connection structure for moving the optical beam between passive and active device sections; and (4) an active device section for realizing active photonic devices. It is shown that the coupled surface grating, when added with a bottom gold reflector, can achieve a high chip-to-fiber coupling efficiency (CE) of 88.3% at 1550 nm. The adiabatic active-layer mode connection structure has an optical loss of lower than 1% (CE > 99%). The active device section can achieve an optical gain of 20 dB/mm with the use of only 3 quantum wells. The optimized structural parameters of the entire waveguide module are analyzed and discussed.

42 ENGINEERING↗
DOE OSTI2021

Manipulating Surface Termination of Perovskite Manganate for Oxygen Activation

For ABO 3 perovskite oxides, one of the key issues limiting their utilization in heterogeneous catalysis is the dominant presence of catalytically inactive A-site cations at the surface. The engineering of B-site terminated perovskites is considered as an effective method to address this issue, especially when dealing with Mn/Co-based perovskite catalysts. However, to date, such a strategy has not been fully successful and remains a major challenge in the field. Herein, a Mn-terminated La 0.45 Sr 0.45 MnO 3 (B-LSM) is successfully synthesized via a one-pot hydrothermal method, in which low-valence Mn ions partially occupy the A site to form the active Mn-excess phase. Additionally, experimental results and theoretical calculations reveal that the presence of the surface Mn termination in B-LSM optimizes the hybrid orbitals of Mn 3d-O 2p and promotes the activation of surface lattice oxygen, where the pristine inert lattice O 2- is evolved into active and stable lattice O 2-x . Such structural optimization significantly reduces the activation energy barriers on going from O 2 ⁻ species to important intermediate O - species during O 2 activation. Moreover, this results in good stability and Pt-like activity for the B-LSM during CO oxidation. This work offers a new chemical route for the design of advanced perovskite-type oxides possessing novel functions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Graphene oxide precursor effects on 3D-printed carbon scaffolds

Manganese oxide (MnO 2 ), an earth-abundant material, is a promising component for energy storage devices, with uses in both pseudocapacitors and batteries. However, high MnO 2 loading often leads to reduced performance due to poor ion diffusion. 3D printing, particularly using the direct ink writing (DIW) technique, offers a solution by enabling the fabrication of electrodes with hierarchical porous structures and open channels that enhance mass transport and ion diffusion. Previous work demonstrated that 3D-printed graphene aerogels with MnO 2 coatings exhibited excellent electrochemical performance, even with thick electrodes, due to their optimized structure. Building on this work, the current study investigates the performance differences between aerogels developed using graphene oxide (GO) and reduced graphene oxide (rGO) as carbon precursors. Both materials were incorporated into thixotropic inks, 3D-printed into lattice structures, and carbonized. Despite expected similarities between the final graphene aerogel, rGO-based aerogels exhibited superior areal capacitance, compared to GO-based aerogels. These differences are attributed to the lower oxygen content and defect density of rGO, which influence its interaction with cellulose viscosifiers in the ink formulation. Brunauer–Emmett–Teller (BET) surface area analysis revealed that rGO aerogels exhibit a larger surface area and mesoporous structure, further enhancing their performance. When coated with MnO 2 , rGO-based aerogels maintained their superior capacitive behavior over GO-based aerogels. This study highlights the effect of carbon precursor on the end performance of graphene aerogels.

Materials science↗
DOE OSTI2026

Cooperative Education

Los Alamos National Laboratory (LANL) is a multidisciplinary national laboratory that conducts research and development in national security, engineering, materials science, computational modeling, and advanced manufacturing. The laboratory develops innovative technologies to address complex scientific and engineering challenges. This project focuses on the development and evaluation of high-performance absorbing structures through computational design, simulation, and engineering analysis. Absorbing structures are used in applications where damage mitigation, structural protection, and material efficiency are critical performance requirements. The increasing demand for lightweight, high-strength, and highly efficient structural systems has created a need for improved design methodologies capable of maximizing absorption while minimizing weight and material usage. The project utilizes advanced engineering software, including 3D CAD software and FEA, to generate and optimize structural concepts. Computational simulations are performed to evaluate structural behavior under loading conditions, while mathematical analyses are conducted using Python-based tools as well as established analytical equations from material and structural mechanics. The project benefits LANL by supporting the development of advanced design methodologies and improving the understanding of material and structural performance. During the internship term, a significant portion of the design development, simulation, and data analysis activities will be completed. Success of the project depends on collaboration among engineering mentors and technical staff members. Work will be conducted at Los Alamos National Laboratory using laboratory computing resources and engineering software.

42 ENGINEERING↗
NASA NTRS2008

High-Temperature Strain Sensing for Aerospace Applications

Thermal protection systems (TPS) and hot structures are utilizing advanced materials that operate at temperatures that exceed abilities to measure structural performance. Robust strain sensors that operate accurately and reliably beyond 1800 F are needed but do not exist. These shortcomings hinder the ability to validate analysis and modeling techniques and hinders the ability to optimize structural designs. This presentation examines high-temperature strain sensing for aerospace applications and, more specifically, seeks to provide strain data for validating finite element models and thermal-structural analyses. Efforts have been made to develop sensor attachment techniques for relevant structural materials at the small test specimen level and to perform laboratory tests to characterize sensor and generate corrections to apply to indicated strains. Areas highlighted in this presentation include sensors, sensor attachment techniques, laboratory evaluation/characterization of strain measurement, and sensor use in large-scale structures.

Piazza, Anthony↗
DOE OSTI2025

Higher-order factorization machine for accurate surrogate modeling in material design

Efficient and robust optimization is important in material science for identifying optimal structural parameters and enhancing material performance. Surrogate-based active learning algorithms have recently gained great attention for their ability to efficiently navigate large, high-dimensional design spaces. Among surrogate models, 2 nd -order factorization machine (FM) models are widely employed as the surrogate model in active learning algorithms due to their balance between simplicity and effectiveness. However, their quadratic nature limits their capacity to capture complex, higher-order interactions among variables, often leading to suboptimal solutions. To overcome this limitation, we propose an active learning scheme integrating a 3 rd -order FM model, capable of modeling three-variable interactions and more intricate relationships in material systems. We comprehensively evaluate the surrogate modeling performance of the 3 rd -order FM case using various objective functions. Furthermore, we examine the optimization reliability and efficiency of the 3 rd -order FM-based active learning in a real-world material design task (e.g., nanophotonic structures for transparent radiative cooling). Our study shows that the 3 rd -order FM outperforms the 2 nd -order model in both surrogate accuracy and optimization performance, highlighting higher-order models’ promises for material design and optimization problems.

Factorization machine↗
NASA NTRS1991

An active set algorithm for tracing parametrized optima

Optimization problems often depend on parameters that define constraints or objective functions. It is often necessary to know the effect of a change in a parameter on the optimum solution. An algorithm is presented here for tracking paths of optimal solutions of inequality constrained nonlinear programming problems as a function of a parameter. The proposed algorithm employs homotopy zero-curve tracing techniques to track segments where the set of active constraints is unchanged. The transition between segments is handled by considering all possible sets of active constraints and eliminating nonoptimal ones based on the signs of the Lagrange multipliers and the derivatives of the optimal solutions with respect to the parameter. A spring-mass problem is used to illustrate all possible kinds of transition events, and the algorithm is applied to a well-known ten-bar truss structural optimization problem.

Rakowska, J.↗
NASA NTRS1995

Application of response surface techniques to helicopter rotor blade optimization procedure

In multidisciplinary optimization problems, response surface techniques can be used to replace the complex analyses that define the objective function and/or constraints with simple functions, typically polynomials. In this work a response surface is applied to the design optimization of a helicopter rotor blade. In previous work, this problem has been formulated with a multilevel approach. Here, the response surface takes advantage of this decomposition and is used to replace the lower level, a structural optimization of the blade. Problems that were encountered and important considerations in applying the response surface are discussed. Preliminary results are also presented that illustrate the benefits of using the response surface.

Henderson, Joseph Lynn↗
DOE OSTI2024

Elucidation of a Metastable p(2 × 1) O Atom Adlayer Structure on Cu(111)

Cu-based catalysts are ubiquitous in many industrial reactions, including methanol synthesis. Under partially oxidizing conditions, Cu catalysts can have dynamic surface structures that greatly influence their reactivities. Therefore, elucidating the surface structures that are present on Cu, and looking for metastable structures, aids in the long term goal of understanding and controlling their catalytic behavior. Thin-film copper oxides such as the “29” and “44” structures have been described at length in the literature, but precursors to these thin-film oxides can be challenging to study because they exist only under certain conditions. Using a combination of experimental and computational surface science techniques, we discovered, modeled, and quantified a previously unreported O atom adlayer structure on Cu(111) with a p(2 × 1) unit cell. Here, we used scanning tunneling microscopy to visualize the striped 2 × 1 structure and density functional theory (DFT) structure optimizations to identify the thermodynamically most favorable positions of Cu and O atoms in a p(2 × 1) unit cell. Using X-ray photoelectron spectroscopy and temperature-programmed desorption, we determined the stoichiometry of the structure to be 2:1 for surface Cu atoms to O adatoms, the same stoichiometry as that modeled by DFT. This work reports a new metastable structure formed on Cu(111) at the very initial stages of oxidation and is therefore worth considering in models of catalytically relevant redox processes at Cu surfaces.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Integrated aeroservoelastic synthesis for roll control

The objective of this study is to illustrate an integrated, parallel design procedure for optimal structural, aerodynamic, and aileron synthesis of an aircraft wing. The effects of combining weight minimization with structural tailoring (ply orientation and thickness) of a lifting surface, together with the wing geometry (sweep angle and taper ratio), and the aileron geometry (spanwise location and chordwise size) upon the lateral control effectiveness are discussed. Several optimization studies for the minimization of aileron hinge moment and wing weight, subject to a specified constant aircraft roll rate at a design airspeed (roll effectiveness), are performed.

Nam, Chang-Ho↗
NASA NTRS1991

Two alternative ways for solving the coordination problem in multilevel optimization

Two techniques for formulating the coupling between levels in multilevel optimization by linear decomposition, proposed as improvements over the original formulation, now several years old, that relied on explicit equality constraints which were shown by application experience as occasionally causing numerical difficulties. The two new techniques represent the coupling without using explicit equality constraints, thus avoiding the above diffuculties and also reducing computational cost of the procedure. The old and new formulations are presented in detail and illustrated by an example of a structural optimization. A generic version of the improved algorithm is also developed for applications to multidisciplinary systems not limited to structures.

Sobieszczanski-Sobieski, Jaroslaw↗
NASA NTRS1972

Optimization of simple structures with higher mode frequency constraints.

Results of a study of least weight optimization of simple structures with a single natural frequency constraint. Variational techniques were used to derive the necessary equations, and numerical methods were used, where required, to find solutions to the resulting nonlinear, two-point boundary value problems. The numerical results suggest a similarity between the fixed fundamental frequency solution and solutions in which a single frequency other than fundamental is held fixed. Such a similarity is shown to occur under special circumstances, and the knowledge of the fundamental solution in these cases makes it possible to calculate the solution to problems with constraints on frequencies other than the fundamental.

Weisshaar, T. A.↗