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NASA NTRS1996

On the Sensitivity of Piezoceramics and Piezopolymers in Structural Integrity Monitoring of Large Trusses

An analytical assessment has been made of the reliability of using integrated microactuators and sensors in the form of piezoceramics and piezopolymers as joint integrity monitors in trussed systems. The concept is first implemented for a simple structure which consists of two truss members with a 45 deg lift angle joined at the apex. A piezoceramic patch (or piezopolymer film) bonded on the surface of one of the members at a location near the joint is used as a collocated actuator/sensor. The overall structural dynamic response under an excitation was modeled by finite element method. Different degrees of nodal constraints at the joints representing various degrees of joint integrity are employed. The resulting dynamic response showed distinct responses for varying joint stiffnesses. Parallel experimental work on a truss model using a multichannel data acquisition system and a digital signal analyzer confirms the results from analysis. We further studied the sensitivity of the micro-sensors to the behavior of joints of large arch truss structure. Results obtained for large trusses with many degrees of freedom indicate optimum locations of sensors for which the dynamic response signatures are distinct and distinguishable for relatively small changes in joint integrity and/or structural geometry. Computations based on finite element modeling show that locating the single actuator/sensor at the joint corresponding to the first loss of static stability appear optimal. Hence, static stability analysis of complex trusses can give us a good indication of the optimum placement of sensors for maximum response. This observation is important if few distributed sensors and actuators are available for placement in constructed facilities made from large trusses with many degrees of freedom. As an extension of this work a dynamic response signature identification technique to monitor in-service degradation of joints is under development for application to the monitoring of the integrity of adhesive joints in composite structures.

Abatan, A. O.↗

DOE OSTI2022

Krylov subspace recycling for evolving structures

Krylov subspace recycling is a powerful tool when solving a long series of large, sparse linear systems that change only slowly over time. In PDE constrained shape optimization, these series appear naturally, as typically hundreds or thousands of optimization steps are needed with only small changes in the geometry. In this setting, however, applying Krylov subspace recycling can be a difficult task. As the geometry evolves, in general, so does the finite element mesh defined on or representing this geometry, including the numbers of nodes and elements and element connectivity. This is especially the case if re-meshing techniques are used. As a result, the number of algebraic degrees of freedom in the system changes, and in general the linear system matrices resulting from the finite element discretization change size from one optimization step to the next. Changes in the mesh connectivity also lead to structural changes in the matrices. In the case of re-meshing, even if the geometry changes only a little, the corresponding mesh might differ substantially from the previous one. Obviously, this prevents any straightforward mapping of the approximate invariant subspace of the linear system matrix (the focus of recycling in this work) from one optimization step to the next; similar problems arise for other selected subspaces. In this paper, we present an algorithm to map an approximate invariant subspace of the linear system matrix for the previous optimization step to an approximate invariant subspace of the linear system matrix for the current optimization step, for general meshes. This is achieved by exploiting the map from coefficient vectors to finite element functions on the mesh, combined with interpolation or approximation of functions on the finite element mesh. We demonstrate the effectiveness of our approach numerically with several proof of concept studies for a specific meshing technique.

42 ENGINEERING↗

NASA NTRS1994

Numerical Simulation of Inlet Bleed with Circular Holes on Plate Under Shock-Wave/Boundary-Layer Interactions

A numerical study was performed to investigate the shock-wave/boundary-layer interactions on a flat plate with bleed through one or more circular holes that vent into a plenum. The bleed-hole patterns considered for the study include in-line multiple holes and staggered multiple-row holes that are configured to simulate the patterns used in inlet bleed systems of high performance aircraft. The focus of the study was to examine how the bleed through multiple holes affect bleed rate and the pressure and Mach number distributions. Since the bleed performance was found sensitive to the change in bleed conditions, a computational procedure was developed to give a good turnaround computational time for parametric studies involving changes in bleed hole geometry and the structure of shock-wave/boundary-layer flowfield. The procedure includes the grid-generation methodology and the flow simulation with solutions from the Navier-Stokes equations. The computational techniques permit analysis of complex bleed systems and make possible the investigation of a broader range of design variables associated with inlet bleed operation.

Chyu, Wei J.↗

NASA NTRS1994

Optimization of Adaptive Intraply Hybrid Fiber Composites with Reliability Considerations

The reliability with bounded distribution parameters (mean, standard deviation) was maximized and the reliability-based cost was minimized for adaptive intra-ply hybrid fiber composites by using a probabilistic method. The probabilistic method accounts for all naturally occurring uncertainties including those in constituent material properties, fabrication variables, structure geometry, and control-related parameters. Probabilistic sensitivity factors were computed and used in the optimization procedures. For actuated change in the angle of attack of an airfoil-like composite shell structure with an adaptive torque plate, the reliability was maximized to 0.9999 probability, with constraints on the mean and standard deviation of the actuation material volume ratio (percentage of actuation composite material in a ply) and the actuation strain coefficient. The reliability-based cost was minimized for an airfoil-like composite shell structure with an adaptive skin and a mean actuation material volume ratio as the design parameter. At a O.9-mean actuation material volume ratio, the minimum cost was obtained.

Shiao, Michael C.↗

DOE OSTI2025

Proton, Electron, and Hydrogen-Atom Transfer Thermodynamics of the Metal–Organic Framework, Ti-MIL-125, Are Intrinsically Correlated to the Structural Disorder

Interfacial charge transfer reactions involving protons and/or electrons are fundamental to heterogeneous catalysis and many other reactions relevant to energy, chemical, and biological sectors. Metal–organic frameworks (MOFs) with redox-active metal-oxo nodes have emerged as candidate materials to examine these reactions with near-atomic-level precision, given their crystalline nature. Here, we employed a colloidally stable, Ti-based MOF, Ti-MIL-125, with different crystal sizes to examine catalytically relevant charge transfer thermodynamics. The Ti 8 (μ 2 -O) 8 (μ 2 -OH) 4 nodes structurally mimic TiO 2 , which has shown some PCET reactivity toward reactions of H 2 , O 2 , and others. In this report, we have demonstrated that a change in crystal size induces different amounts of structural disorder to the Ti-oxo node, further changing the thermodynamics of proton/electron/hydrogen-atom transfer reactions. Using electrochemical open-circuit potential (E OCP ) measurements, we have determined that all crystallites undergo a 1H + /1e – redox reaction, which, given the stoichiometry, can be considered as a net H atom transfer (HAT) reaction. The thermodynamics of this HAT reaction, the Ti 3+ O–H bond dissociation free energy (BDFE), was dependent on the crystal size of the MOF, as the decrease in crystal size induced more structural disorder. Our computational calculations have indicated that this difference in BDFE is due to a local change in the geometry of Ti cations, rather than the commonly invoked defects, such as the “missing-linker” defect sites. Individual proton/electron transfer (PT/ET) thermodynamics were also highly dependent on the crystal sizes. These were probed using pK a or band gaps (E g ), respectively. These findings suggest that, particularly when MOFs are nanosized with a large amount of structural disorder, they should no longer be considered “true” single-site catalysts; this is an implicit, but widespread assumption within the MOF-based catalysis field. Implications of these findings will be contrasted with structurally similar metal oxides like TiO 2 and other redox-active MOFs.

Bond dissociation free energy↗

DOE OSTI2021

CaMn 3 IV O 4 Cubane Models of the Oxygen‐Evolving Complex: Spin Ground States S <9/2 and the Effect of Oxo Protonation

Abstract We report the single crystal XRD and MicroED structure, magnetic susceptibility, and EPR data of a series of CaMn 3 IV O 4 and YMn 3 IV O 4 complexes as structural and spectroscopic models of the cuboidal subunit of the oxygen‐evolving complex (OEC). The effect of changes in heterometal identity, cluster geometry, and bridging oxo protonation on the spin‐state structure was investigated. In contrast to previous computational models, we show that the spin ground state of CaMn 3 IV O 4 complexes and variants with protonated oxo moieties need not be S =9/2. Desymmetrization of the pseudo ‐ C 3 ‐symmetric Ca(Y)Mn 3 IV O 4 core leads to a lower S =5/2 spin ground state. The magnitude of the magnetic exchange coupling is attenuated upon oxo protonation, and an S =3/2 spin ground state is observed in CaMn 3 IV O 3 (OH). Our studies complement the observation that the interconversion between the low‐spin and high‐spin forms of the S 2 state is pH‐dependent, suggesting that the (de)protonation of bridging or terminal oxygen atoms in the OEC may be connected to spin‐state changes.

Lee, Heui Beom↗

DOE OSTI2021

CaMn 3 IV O 4 Cubane Models of the Oxygen‐Evolving Complex: Spin Ground States S <9/2 and the Effect of Oxo Protonation

Lee, Heui Beom↗

NASA NTRS1995

Viscous-flow analysis of a subsonic transport aircraft high-lift system and correlation with flight data

High-lift system aerodynamics has been gaining attention in recent years. In an effort to improve aircraft performance, comprehensive studies of multi-element airfoil systems are being undertaken in wind-tunnel and flight experiments. Recent developments in Computational Fluid Dynamics (CFD) offer a relatively inexpensive alternative for studying complex viscous flows by numerically solving the Navier-Stokes (N-S) equations. Current limitations in computer resources restrict practical high-lift N-S computations to two dimensions, but CFD predictions can yield tremendous insight into flow structure, interactions between airfoil elements, and effects of changes in airfoil geometry or free-stream conditions. These codes are very accurate when compared to strictly 2D data provided by wind-tunnel testing, as will be shown here. Yet, additional challenges must be faced in the analysis of a production aircraft wing section, such as that of the NASA Langley Transport Systems Research Vehicle (TSRV). A primary issue is the sweep theory used to correlate 2D predictions with 3D flight results, accounting for sweep, taper, and finite wing effects. Other computational issues addressed here include the effects of surface roughness of the geometry, cove shape modeling, grid topology, and transition specification. The sensitivity of the flow to changing free-stream conditions is investigated. In addition, the effects of Gurney flaps on the aerodynamic characteristics of the airfoil system are predicted.

Potter, R. C.↗

NASA NTRS1973

Numerical analysis of stiffened shells of revolution. Volume 4: Engineer's program manual for STARS-2S shell theory automated for rotational structures - 2 (statics) digital computer program

The engineering programming information for the digital computer program for analyzing shell structures is presented. The program is designed to permit small changes such as altering the geometry or a table size to fit the specific requirements. Each major subroutine is discussed and the following subjects are included: (1) subroutine description, (2) pertinent engineering symbols and the FORTRAN coded counterparts, (3) subroutine flow chart, and (4) subroutine FORTRAN listing.

Svalbonas, V.↗

NASA NTRS1995

Ion propulsion

An ion engine is a plasma thruster which produces thrust by extracting ions from the plasma and accelerating them to high velocity with an electrostatic field. The ions are then neutralized and leave the engine as high velocity neutral particles. The advantages of ion engines are high specific impulse and efficiency and their ability to operate over a wide range of input powers. In comparison with other electric thrusters, the ion engine has higher efficiency and specific impulse than thermal electric devices such as the arcjet, microwave, radiofrequency and laser heated thrusters and can operate at much lower current levels than the MPD thruster. However, the thrust level for an ion engine may be lower than a thermal electric thruster of the same operating power, consistent with its higher specific impulse, and therefore ion engines are best suited for missions which can tolerate longer duration propulsive phases. The critical issue for the ion engine is lifetime, since the prospective missions may require operation for several thousands of hours. The critical components of the ion engine, with respect to engine lifetime, are the screen and accelerating grid structures. Typically, these are large metal screens that must support a large voltage difference and maintain a small gap between them. Metallic whisker growth, distortion and vibration can lead to arcing, and over a long period of time ion sputtering will erode the grid structures and change their geometry. In order to study the effects of long time operation of the grid structure, we are developing computer codes based on the Particle-In-Cell (PIC) technique and Laser Induced Fluorescence (LIF) diagnostic techniques to study the physical processes which control the performance and lifetime of the grid structures.

Meserole, J. S.↗

NASA NTRS1989

Ion propulsion

An ion engine is a plasma thruster which produces thrust by extracting ions from the plasma and accelerating them to high velocity with an electrostatic field. The ions are then neutralized and leave the engine as high velocity neutral particles. The advantages of ion engines are high specific impulse and efficiency and their ability to operate over a wide range of input powers. In comparison with other electric thrusters, the ion engine has higher efficiency and specific impulse than thermal electric devices such as the arcjet, microwave, radio frequency, and laser heated thrusters and can operate at much lower current levels than the MPD thruster. However, the thrust level for an ion engine may be lower than a thermal electric thruster of the same operating power, consistent with its higher specific impulse, and therefore ion engines are best suited for missions which can tolerate longer duration propulsive phases. The critical issue for the ion engine is lifetime, since the prospective missions may require operation for several thousands of hours. The critical components of the ion engine, with respect to engine lifetime, are the screen and accelerating grid structures. Typically, these are large metal screens that must support a large voltage difference and maintain a small gap between them. Metallic whisker growth, distortion, and vibration can lead to arcing, and over a long period of time ion sputtering will erode the grid structures and change their geometry. In order to study the effects of long time operation of the grid structure, we are developing computer codes based on the particle-in-cell (PIC) technique and laser induced fluorescence (LIF) diagnostic techniques to study the physical processes which control the performance and lifetime of the grid structures.

Meserole, J. S.↗

NASA NTRS1992

Mechanical properties of triaxially braided composites: Experimental and analytical results

This paper investigates the unnotched tensile properties of two-dimensional triaxial braid reinforced composites from both an experimental and analytical viewpoint. The materials are graphite fibers in an epoxy matrix. Three different reinforcing fiber architectures were considered. Specimens were cut from resin transfer molded (RTM) composite panels made from each braid. There were considerable differences in the observed elastic constants from different size strain gage and extensometer readings. Larger strain gages gave more consistent results and correlated better with the extensometer readings. Experimental strains correlated reasonably well with analytical predictions in the longitudinal, zero degree, fiber direction but not in the transverse direction. Tensile strength results were not always predictable even in reinforcing directions. Minor changes in braid geometry led to disproportionate strength variations. The unit cell structure of the triaxial braid was discussed with the assistence of computer analysis of the microgeometry. Photomicrographs of the braid geometry were used to improve upon the computer graphics representations of unit cells. These unit cells were used to predict the elastic moduli with various degrees of sophistication. The simple and the complex analyses were generally in agreement but none adequately matched the experimental results for all the braids.

Masters, John E.↗

NASA NTRS1993

Mechanical properties of triaxially braided composites - Experimental and analytical results

This paper investigates the unnotched tensile properties of two-dimensional (2D) triaxial braid-reinforced composites both experimentally and analytically. The materials are graphite fibers in an epoxy matrix. Three different reinforcing fiber architectures were considered. There were considerable differences in the observed elastic constants from different size strain gage and extensometer readings. Larger strain gages gave more consistent results and correlated better with the extensometer readings. Experimental strains correlated reasonably well with analytical predictions in the longitudinal, 0 deg, fiber direction but not in the transverse direction. Tensile strength results were not always predictable even in reinforcing directions. Minor changes in braid geometry led to disproportionate strength variations. The unit cell structure of the triaxial braid was discussed with the assistance of computer analysis of the microgeometry. Photomicrographs of braid geometry were used to improve upon the computer graphics representations of unit cells. These unit cells were used to predict the elastic moduli with various degrees of sophistication. The simple and the complex analyses were generally in agreement, but none adequately matched the experimental results for all the braids.

Masters, John E.↗

NASA NTRS1992

Mechanical properties of triaxially braided composites: Experimental and analytical results

The unnotched tensile properties of 2-D triaxial braid reinforced composites from both an experimental and an analytical viewpoint are studied. The materials are graphite fibers in an epoxy matrix. Three different reinforcing fiber architectures were considered. Specimens were cut from resin transfer molded (RTM) composite panels made from each braid. There were considerable differences in the observed elastic constants from different size strain gage and extensometer reading. Larger strain gages gave more consistent results and correlated better with the extensometer reading. Experimental strains correlated reasonably well with analytical predictions in the longitudinal, 0 degrees, fiber direction but not in the transverse direction. Tensile strength results were not always predictable even in reinforcing directions. Minor changes in braid geometry led to disproportionate strength variations. The unit cell structure of the triaxial braid was discussed with the assistance of computer analysis of the microgeometry. Photomicrographs of braid geometry were used to improve upon the computer graphics representations of unit cells. These unit cells were used to predict the elastic moduli with various degrees of sophistication. The simple and the complex analyses were generally in agreement but none adequately matched the experimental results for all the braids.

Masters, John E.↗

DOE OSTI2025

Toward Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary Superlattices

Combining the advantages of structural programmability in sequence-defined biomimetic molecules and the controllable packing geometry in nanoparticle superlattices, we demonstrate a self-assembled organic-inorganic superlattice whose structure can be altered with the slightest change in the sequence of the organic counterpart. Here, oleate-coated CdS quantum dots (QDs) form a square-packed superlattice with a 1:1 molar equivalence of a di-block amphiphilic peptoid (Nbrpe6Dig) in chloroform. In contrast, no apparent structure is observed in the organic solvent alone. Based on theoretical evidence, we show that the assembly is a binary superlattice where both the CdS QDs and the peptoids serve as building blocks and further predict a correlation between the superlattice structure and the peptoid sequence. The computationally guided prediction is validated by experiments where superlattice transformation is observed with modified peptoids. The mechanism identified in our work inspires new ways to control and tune organic-inorganic hybrid nanomaterial self-assembly.

Qi, Xin↗

DOE OSTI2026

State-of-Charge Investigation of Lithium Manganese Dioxide Primary Batteries Utilizing X-ray Computed Tomography

Lithium primary batteries (LPBs) represent a class of energy storage devices, uniquely suited for mission-critical applications including emergency backup power, aerospace and defense electronics, implantable medical devices, and remote sensing. Despite their technological maturity and distinct advantages over rechargeable lithium-ion batteries (i.e., superior shelf life and operational simplicity), state-of-charge (SoC) estimation in these batteries remains a persistent challenge due to the lack of a reliable, quantifiable diagnostic technique. In this work, we investigate X-ray computed tomography (X-CT) as a transformative and accurate SoC estimation technique for LPBs. Results gained through X-CT measurements reveal systematic, quantifiable structural changes in cathode morphology and geometry during discharge, establishing a direct structural basis for SoC estimation, with a maximum relative standard deviation of 2.3%. This work establishes a pathway toward operando, imaging-driven SoC diagnostics that can significantly enhance the reliability of SoC estimation in LPBs.

25 ENERGY STORAGE↗

DOE OSTI2022

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Iron–sulfur clusters comprise an important functional motif in the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously complex electronic structure that is characterized by a high density of states that is sensitive to geometric changes. The spectral sensitivity to subtle geometric changes has received little attention from correlated, large active space calculations, owing partly to the exceptional computational complexity for treating these large and correlated systems accurately. Here, to provide insight into this aspect, we report the first Complete Active Space Self Consistent Field (CASSCF) calculations for different geometries of the [Fe(II/III) 4 S 4 (SMe) 4 ] -2 clusters using two complementary, correlated solvers: spin-pure Adaptive Sampling Configuration Interaction (ASCI) and Density Matrix Renormalization Group (DMRG). We find that the previously established picture of a double-exchange driven magnetic structure, with minute energy gaps (<1 mHa) between consecutive spin states, has a weak dependence on the underlying geometry. However, the spin gap between the singlet and the spin state 2S + 1 = 19, corresponding to a maximal number of Fe-d electrons being unpaired and of parallel spin, is strongly geometry dependent, changing by a factor of 3 upon slight deformations that are still within biologically relevant parameters. The CASSCF orbital optimization procedure, using active spaces as large as 86 electrons in 52 orbitals, was found to reduce this gap compared to typical mean-field orbital approaches. Our results show the need for performing large active space calculations to unveil the challenging electronic structure of these complex catalytic centers and should serve as accurate starting points for fully correlated treatments upon inclusion of dynamical correlation outside the active space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Nanostructure‐Derived Antireflectivity in Leafhopper Brochosomes

Understanding how insect‐derived biomaterials interact with light has led to new advances and interdisciplinary insights in entomology and physics. Leafhoppers are insects that coat themselves with highly ordered biological nanostructures known as brochosomes. Brochosomes are thought to provide a range of protective properties to leafhoppers, such as hydrophobicity and antireflectivity, which has inspired the development of synthetic brochosomes that mimic their structures. Despite recent progress, the high antireflective properties of brochosome structures are not fully understood. Herein, a combination of experiments and computational modeling is used to understand the structure‐, material‐, and polarization‐dependent optical properties of brochosomes modeled on the geometries found in three leafhopper species. The results qualitatively represent that light interference interaction with nanostructures naturally occurring in brochosomes is responsible for the spectral tuning and the asymmetric line shape of the reflectance spectra. Whereas prior work has focused on the computational modeling of idealized pitted particles, this work shows that light–matter interactions with brochosome structures can be tuned by varying the geometry of their cage‐like nanoscale features and by changing the arrangement of multiparticle assemblies. Broadly, this work establishes principles for the guided design of new optically active materials inspired by these unique insect nanostructures.

Banerjee, Progna↗