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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Adaptive finite differencing in high accuracy electronic structure calculations

Abstract A multi-order Adaptive Finite Differencing (AFD) method is developed for the kinetic energy operator in real-space, grid-based electronic structure codes. It uses atomic pseudo orbitals produced by the corresponding pseudopotential codes to optimize the standard finite difference (SFD) operators for improved precision. Results are presented for a variety of test systems and Bravais lattice types, including the well-known Δ test for 71 elements in the periodic table, the Mott insulator NiO, and borax decahydrate, which contains covalent, ionic, and hydrogen bonds. The tests show that an 8th-order AFD operator leads to the same average Δ value as that achieved by plane-wave codes and is typically far more accurate and has a much lower computational cost than a 12th-order SFD operator. The scalability of real-space electronic calculations is demonstrated for a 2016-atom NiO cell, for which the computational time decreases nearly linearly when scaled from 18 to 144 CPU-GPU nodes.

Briggs, E. L. (ORCID:0000000343983492)↗
NASA NTRS1995

Preload release mechanism

This invention relates to a preload release mechanism comprising a preload spring assembly adapted to apply a preload to a first connector member which is mounted on a support structure and adapted for connection with a second connector member on an object. The assembly comprises telescoped bushings and a preload spring. A tubular shaft extends through the spring assembly and openings in the first connector member and support structure, on which it is clamped. A plunger rod in the shaft is provided with a tip end and a recess in the rod near the other end thereof. A retainer precludes passage of the rod through the shaft in one direction and an end cap closes the bore of the shaft at the other end and provides a shoulder which extends radially of the shaft. A plunger return spring biases the plunger rod against the plunger retainer with the plunger tip protruding from the shaft and a spring assembly return spring engages at its ends the shoulder of the end cap and one end of the spring assembly. Detents received in lateral openings in the tubular shaft are held captive by the plunger rod and one end of the spring assembly to lock the spring assembly on the tubular shaft and apply a preload to the first connector member. Upon completion of the connection, detents and spring assembly are released by plunger contact with the object to be connected, thereby releasing the preload while the connection is maintained.

Generoli, Robert M.↗
NASA NTRS1995

(abstract) Characterization of Structural Response for Systems with Loose Joints

This paper describes a technique to locate and characterize loose joints in a large truss structure to generate an accurate structural model. The joint looseness is modeled as a gap in the member that opens and closes depending on the loading. Arbitrarily placed actuators are used to prestress the structure to first linearize the response. Next the actuator displacements are systematically reduced while monitoring the displacement response. The gap locations are determined by comparing the measured displacements with sets of calculated displacements and the sizes are estimated by monitoring the gap member length changes using the appropriate linear force-displacement relationship for the load level. The effect of measurement error in the truss displacements and the actuator length changes are investigated.

truss structures loose joints displacements actuat↗
DOE OSTI2023

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Mechanical adaptation of brachiopod shells via hydration-induced structural changes

The function-optimized properties of biominerals arise from the hierarchical organization of primary building blocks. Alteration of properties in response to environmental stresses generally involves time-intensive processes of resorption and reprecipitation of mineral in the underlying organic scaffold. Here, we report that the load-bearing shells of the brachiopod Discinisca tenuis are an exception to this process. These shells can dynamically modulate their mechanical properties in response to a change in environment, switching from hard and stiff when dry to malleable when hydrated within minutes. Using ptychographic X-ray tomography, electron microscopy and spectroscopy, we describe their hierarchical structure and composition as a function of hydration to understand the structural motifs that generate this adaptability. Key is a complementary set of structural modifications, starting with the swelling of an organic matrix on the micron level via nanocrystal reorganization and ending in an intercalation process on the molecular level in response to hydration.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Coupled mixed-field laminate theory and finite element for smart piezoelectric composite shell structures

Mechanics for the analysis of laminated composite shells with piezoelectric actuators and sensors are presented. A new mixed-field laminate theory for piezoelectric shells is formulated in curvilinear coordinates which combines single-layer assumptions for the displacements and a layerwise representation for the electric potential. The resultant coupled governing equations for curvilinear piezoelectric laminates are described. Structural mechanics are subsequently developed and an 8-node finite-element is formulated for the static and dynamic analysis of adaptive composite structures of general laminations containing piezoelectric layers. Evaluations of the method and comparisons with reported results are presented for laminated piezoelectric-composite plates, a closed cylindrical shell with a continuous piezoceramic layer and a laminated composite semi-circular cantilever shell with discrete cylindrical piezoelectric actuators and/or sensors.

Saravanos, Dimitris A.↗
DOE OSTI2024

Multi-Modal Characterization of Interfacial Corrosion of Ni-based Alloys in Chloride-based Molten Salts

The United States Department of Energy (DOE) is committed to the advancement of nuclear reactor technology through initiatives such as the Advanced Reactor Development Program (ARDP), to diversify the United States energy portfolio towards more sustainable energy options. The ARDP includes demonstration by industry partners of molten salt fast reactors (MSRs). Construction of molten salt reactor technology requires qualified nuclear structural materials. Unfortunately, there are no current materials that meet current qualification requirements dictated by the Nuclear Regulatory Commission for construction of MSRs. Adapting current structural material qualifications requires expansion of our current knowledgebase on corrosion performance. In this investigation, we assess microstructural changes in a Ni-based superalloy after exposure to a chloride-containing salt system through a correlated multi-modal approach combining several advanced characterization techniques. Namely we will highlight the impact of grain boundary phenomena at the onset of corrosion attack, including the role of intergranular crack propagation and development of internal corrosion products. The findings from this investigation will further expand our assessment of the corrosion performance of structural materials being investigated for construction of MSR components.

36 - MATERIALS SCIENCE↗
NASA NTRS2018

Sandwich Structure Risk Reduction in Support of the Payload Adapter Fitting

Reducing risk for utilizing honeycomb sandwich structure for the Space Launch System payload adapter fitting includes determining what parameters need to be tested for damage tolerance to ensure a safe structure. Specimen size and boundary conditions are the most practical parameters to use in damage tolerance inspection. The effect of impact over core splices and foreign object debris between the facesheet and core is assessed. Effects of enhanced damage tolerance by applying an outer layer of carbon fiber woven cloth is examined. A simple repair technique for barely visible impact damage that restores all compression strength is presented.

Nettles, A. T.↗
NASA NTRS1990

Adaptive state estimation for control of flexible structures

This paper proposes a new approach of obtaining adaptive state estimation of a system in the presence of unknown system disturbances and measurement noise. In the beginning, a non-optimal Kalman filter with arbitrary initial guess for the process and measurement noises is implemented. At the same time, an adaptive transversal predictor (ATP) based on the recursive least-squares (RLS) algorithm is used to yield optimal one- to p- step-ahead output predictions using the previous input/output data. Referring to these optimal predictions the Kalman filter gain is updated and the performance of the state estimation is thus improved. If forgetting factor is implemented in the recursive least-squares algorithm, this method is also capable of dealing with the situation when the noise statistics are slowly time-varying. This feature makes this new approach especially suitable for the control of flexible structures. A numerical example demonstrates the feasibility of this real time adaptive state estimation method.

Chen, Chung-Wen↗
DOE OSTI2025

Elucidating the corrosion mechanism of Ni-based superalloys in the presence of uranium-containing chloride molten salt

The United States Department of Energy (DOE) is committed to the advancement of nuclear reactor technology through initiatives such as the Advanced Reactor Development Program (ARDP), in an effort to diversify the United States energy portfolio towards more sustainable energy options. The ARDP includes demonstration by industry partners of molten chloride fast reactors (MCFRs). Construction of MCFRs requires qualified nuclear structural materials. Unfortunately, there are no current materials that are fully qualified by the Nuclear Regulatory Commission for the construction of molten salt reactors, including MCFRs. Adapting current structural material qualifications requires expansion of our current knowledgebase on the property-performance relationships regarding corrosion performance. In this investigation, we assess microstructural changes in a Ni-based superalloy after exposure to a UCl3¬-containing chloride salt eutectic mixture through a correlated multi-modal approach combining several advanced characterization techniques, including scanning electron microscopy/focused ion beam (SEM/FIB) and transmission electron microscopy (TEM). SEM/FIB analysis will illustrate changes in elemental composition, microstructure, and isotopic information acquired from energy x-ray dispersive spectroscopy (EDS), electron backscatter diffraction (EBSD), and secondary ion mass spectroscopy (SIMS), respectively. This information will then aid in identifying localized regions to elucidate the corrosion mechanism with TEM through a combination of electron diffraction, electron energy loss spectroscopy (EELS), and additional EDS. The findings from this investigation will further expand our assessment of the corrosion performance of structural materials in molten salt chloride systems, aiding to developing fully qualified materials for construction of MCFRs.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Road map to adaptive optimal control

A building block control structure leading toward adaptive, optimal control for jet engines is developed. This approach simplifies the addition of new features and allows for easier checkout of the control by providing a baseline system for comparison. Also, it is possible to eliminate certain features that do not have payoff by being selective in the addition of new building blocks to be added to the baseline system. The minimum risk approach specifically addresses the need for active identification of the plant to be controlled in real time and real time optimization of the control for the identified plant.

Boyer, R.↗
NASA NTRS1983

Parameter testing for lattice filter based adaptive modal control systems

For Large Space Structures (LSS), an adaptive control system is highly desirable. The present investigation is concerned with an 'indirect' adaptive control scheme wherein the system order, mode shapes, and modal amplitudes are estimated on-line using an identification scheme based on recursive, least-squares, lattice filters. Using the identified model parameters, a modal control law based on a pole-placement scheme with the objective of vibration suppression is employed. A method is presented for closed loop adaptive control of a flexible free-free beam. The adaptive control scheme consists of a two stage identification scheme working in series and a modal pole placement control scheme. The main conclusion from the current study is that the identified parameters cannot be directly used for controller design purposes.

Sundararajan, N.↗
NASA NTRS2003

Solution-Adaptive Program for Computing 2D/Axi Viscous Flow

A computer program solves the Navier- Stokes equations governing the flow of a viscous, compressible fluid in an axisymmetric or two-dimensional (2D) setting. To obtain solutions more accurate than those generated by prior such programs that utilize regular and/or fixed computational meshes, this program utilizes unstructured (that is, irregular triangular) computational meshes that are automatically adapted to solutions. The adaptation can refine to regions of high change in gradient or can be driven by a novel residual minimization technique. Starting from an initial mesh and a corresponding data structure, the adaptation of the mesh is controlled by use of minimization functional. Other improvements over prior such programs include the following: (1) Boundary conditions are imposed weakly; that is, following initial specification of solution values at boundary nodes, these values are relaxed in time by means of the same formulations as those used for interior nodes. (2) Eigenvalues are limited in order to suppress expansion shocks. (3) An upwind fluctuation-splitting distribution scheme applied to inviscid flux requires fewer operations and produces less artificial dissipation than does a finite-volume scheme, leading to greater accuracy of solutions.

Wood, William A.↗
NASA NTRS2017

NASA's Bio-Inspired Acoustic Absorber Concept

Transportation noise pollutes our worlds cities, suburbs, parks, and wilderness areas. NASAs fundamental research in aviation acoustics is helping to find innovative solutions to this multifaceted problem. NASA is learning from nature to develop the next generation of quiet aircraft.The number of road vehicles and airplanes has roughly tripled since the 1960s. Transportation noise is audible in nearly all the counties across the US. Noise can damage your hearing, raise your heart rate and blood pressure, disrupt your sleep, and make communication difficult. Noise pollution threatens wildlife when it prevents animals from hearing prey, predators, and mates. Noise regulations help drive industry to develop quieter aircraft. Noise standards for aircraft have been developed by the International Civil Aviation Organization and adopted by the US Federal Aviation Administration. The US National Park Service is working with the Federal Aviation Administration to try to balance the demand for access to the parks and wilderness areas with preservation of the natural soundscape. NASA is helping by conceptualizing quieter, more efficient aircraft of the future and performing the fundamental research to make these concepts a reality someday. Recently, NASA has developed synthetic structures that can absorb sound well over a wide frequency range, and particularly below 1000 Hz, and which mimic the acoustic performance of bundles of natural reeds. We are adapting these structures to control noise on aircraft, and spacecraft. This technology might be used in many other industrial or architectural applications where acoustic absorbers have tight constraints on weight and thickness, and may be exposed to high temperatures or liquids. Information about this technology is being made available through reports and presentations available through the NASA Technical Report Server, http:ntrs.nasa.gov. Organizations who would like to collaborate with NASA or commercialize NASAs technology are encouraged to contact the NASA Glenn Technology Transfer Office, https:technology.grc.nasa.gov. The NASA Glenn Office of Education https:www.nasa.govcentersglenneducationindex.html and the NASA Glenn Virtual Interchange for Nature-Inspired Exploration https:www.grc.nasa.govvine are also helping to make research like this accessible to the public and students of all ages.

Acoustics↗
NASA NTRS2008

Measurement and Prediction of the Thermomechanical Response of Shape Memory Alloy Hybrid Composite Beams

An experimental and numerical investigation into the static and dynamic responses of shape memory alloy hybrid composite (SMAHC) beams is performed to provide quantitative validation of a recently commercialized numerical analysis/design tool for SMAHC structures. The SMAHC beam specimens consist of a composite matrix with embedded pre-strained SMA actuators, which act against the mechanical boundaries of the structure when thermally activated to adaptively stiffen the structure. Numerical results are produced from the numerical model as implemented into the commercial finite element code ABAQUS. A rigorous experimental investigation is undertaken to acquire high fidelity measurements including infrared thermography and projection moire interferometry for full-field temperature and displacement measurements, respectively. High fidelity numerical results are also obtained from the numerical model and include measured parameters, such as geometric imperfection and thermal load. Excellent agreement is achieved between the predicted and measured results of the static and dynamic thermomechanical response, thereby providing quantitative validation of the numerical tool.

Davis, Brian↗
NASA NTRS1993

Adaptive nonlinear polynomial neural networks for control of boundary layer/structural interaction

The acoustic pressures developed in a boundary layer can interact with an aircraft panel to induce significant vibration in the panel. Such vibration is undesirable due to the aerodynamic drag and structure-borne cabin noises that result. The overall objective of this work is to develop effective and practical feedback control strategies for actively reducing this flow-induced structural vibration. This report describes the results of initial evaluations using polynomial, neural network-based, feedback control to reduce flow induced vibration in aircraft panels due to turbulent boundary layer/structural interaction. Computer simulations are used to develop and analyze feedback control strategies to reduce vibration in a beam as a first step. The key differences between this work and that going on elsewhere are as follows: that turbulent and transitional boundary layers represent broadband excitation and thus present a more complex stochastic control scenario than that of narrow band (e.g., laminar boundary layer) excitation; and secondly, that the proposed controller structures are adaptive nonlinear infinite impulse response (IIR) polynomial neural network, as opposed to the traditional adaptive linear finite impulse response (FIR) filters used in most studies to date. The controllers implemented in this study achieved vibration attenuation of 27 to 60 dB depending on the type of boundary layer established by laminar, turbulent, and intermittent laminar-to-turbulent transitional flows. Application of multi-input, multi-output, adaptive, nonlinear feedback control of vibration in aircraft panels based on polynomial neural networks appears to be feasible today. Plans are outlined for Phase 2 of this study, which will include extending the theoretical investigation conducted in Phase 2 and verifying the results in a series of laboratory experiments involving both bum and plate models.

Parker, B. Eugene, Jr.↗
NASA NTRS1993

Optimal design of composite hip implants using NASA technology

Using an adaptation of NASA software, we have investigated the use of numerical optimization techniques for the shape and material optimization of fiber composite hip implants. The original NASA inhouse codes, were originally developed for the optimization of aerospace structures. The adapted code, which was called OPORIM, couples numerical optimization algorithms with finite element analysis and composite laminate theory to perform design optimization using both shape and material design variables. The external and internal geometry of the implant and the surrounding bone is described with quintic spline curves. This geometric representation is then used to create an equivalent 2-D finite element model of the structure. Using laminate theory and the 3-D geometric information, equivalent stiffnesses are generated for each element of the 2-D finite element model, so that the 3-D stiffness of the structure can be approximated. The geometric information to construct the model of the femur was obtained from a CT scan. A variety of test cases were examined, incorporating several implant constructions and design variable sets. Typically the code was able to produce optimized shape and/or material parameters which substantially reduced stress concentrations in the bone adjacent of the implant. The results indicate that this technology can provide meaningful insight into the design of fiber composite hip implants.

Blake, T. A.↗
DOE OSTI2025

Influence of Steric and Electronic Properties of P2 Groups on Covalent Inhibitor Binding to SARS-CoV-2 Main Protease

The main protease (MPro) of SARS-CoV-2 is a critical enzyme required for viral replication, making it a prime target for antiviral drug development. Covalent inhibitors, which form a stable interaction with the catalytic C145, have demonstrated strong inhibition of MPro, but the influence of steric and electronic properties of P2 substituents, designed to engage the S2 substrate-binding subsite within the MPro active site, on inhibitor binding affinity remains underexplored. Here, in this study, we design and characterize two hybrid covalent inhibitors, BBH-3 and BBH-4, and present their X-ray crystallographic structures in complex with MPro, providing molecular insights into how their distinct P2 groups, a dichlorobenzyl moiety in BBH-3 and an adamantyl substituent in BBH-4, affect binding conformation and active site adaptability. Comparative structural analyses with previously characterized inhibitors, including BBH-2 and Mcule-5948770040, reveal how the P2 bulkiness and electronic properties influence active site dynamics, particularly through interactions with the S2 and S5 subsites. The P2 group of BBH-3 induces conformational shifts in the S2 helix and the S5 loop, while BBH-4 displaces M49, stabilizing its binding through hydrophobic interactions. Isothermal titration calorimetry further elucidates the impact of P2 modifications on inhibitor affinity, revealing a delicate balance between enthalpic and entropic contributions. The data demonstrate that BBH-3 exhibits less favorable binding, affirming that dichlorobenzyl substitution at the P2 position has a more negative impact on the affinity for MPro than bulky saturated cyclic groups. This underscores the feature that MPro active site malleability may be accompanied by a conformational strain.

SARS-CoV-2↗