Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
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99 GENERAL AND MISCELLANEOUS↗
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Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations
Abstract We discuss the crystal, electronic, and magnetic structures of La 2− x Sr x CuO 4 (LSCO) for x = 0.0 and x = 0.25 employing 13 density functional approximations, representing the local, semi-local, and hybrid exchange-correlation approximations within the Perdew–Schmidt hierarchy. The meta-generalized gradient approximation (meta-GGA) class of functionals is found to perform well in capturing the key properties of LSCO, a prototypical high-temperature cuprate superconductor. In contrast, the localspin-density approximation, GGA, and the hybrid density functional fail to capture the metal-insulator transition under doping.
36 MATERIALS SCIENCE↗
Shape design sensitivity analysis of built-up structures
Selection of the best shape of a fillet in a tension bar such that no yielding occurs has long attracted the attention of engineers. Dimensions and notations for the bar and fillet are shown. With symmetry, only the upper half of the bar is considered. The optimal design problem is to find a boundary shape to minimize the total area of the fillet such that no yielding occurs. The classical boundary value problem is reduced to a variational or energy related problem which not only has excellent properties of existence and uniqueness but also provides the mathematical foundation for finite element analysis. The variational formulation may be viewed as the principle of virtual work and the finite element method as a application of the Galerkin method to the variational equation for approximate solution of the boundary value problem.
Choi, K. K.↗
Global sensitivity analysis in control-augmented structural synthesis
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Bloebaum, Christina L.↗
Flexural waves induced by electro-impulse deicing forces
The generation, reflection and propagation of flexural waves created by electroimpulsive deicing forces are demonstrated both experimentally and analytically in a thin circular plate and a thin semicylindrical shell. Analytical prediction of these waves with finite element models shows good correlation with acceleration and displacement measurements at discrete points on the structures studied. However, sensitivity to spurious flexural waves resulting from the spatial discretization of the structures is shown to be significant. Consideration is also given to composite structures as an extension of these studies.
Gien, P. H.↗
Spatial and Temporal Patterns of Tidal Dissipation in Synchronous Satellites
Tidal heating is an important energy source for several solar system bodies, and there is a wide-spread perception that the pattern of surface heat flow is diagnostic of internal structure. We wish to clarify that situation. Our analysis depends upon two important assumptions: First, that heat transport is dominated by conduction. Second, that the body can be modeled by a sequence of spherically symmetric layers, each with a linear visco-elastic rheology. Under these assumptions, surface heat flow patterns in tidally dominated satellites will reflect radially integrated dissipation patterns. For synchronously rotating satellites with zero obliquity, this pattern depends quite strongly on orbital eccentricity but relatively little on purely radial variations in internal structure. The total amount of heat generated within the body does depend sensitively on internal structure, but the spatial pattern is rather insensitive to structure, especially at low orbital eccentricities.
Bills, Bruce G.↗
Can We Probe the Conductivity of the Lithosphere and Upper Mantle Using Satellite Tidal Magnetic Signals?
A few studies convincingly demonstrated that the magnetic fields induced by the lunar semidiurnal (M2) ocean flow can be identified in satellite observations. This result encourages using M2 satellite magnetic data to constrain subsurface electrical conductivity in oceanic regions. Traditional satellite-based induction studies using signals of magnetospheric origin are mostly sensitive to conducting structures because of the inductive coupling between primary and induced sources. In contrast, galvanic coupling from the oceanic tidal signal allows for studying less conductive, shallower structures. We perform global 3-D electromagnetic numerical simulations to investigate the sensitivity of M2 signals to conductivity distributions at different depths. The results of our sensitivity analysis suggest it will be promising to use M2 oceanic signals detected at satellite altitude for probing lithospheric and upper mantle conductivity. Our simulations also suggest that M2 seafloor electric and magnetic field data may provide complementary details to better constrain lithospheric conductivity.
Schnepf, N. R.↗
Sensitivity of optimized control systems to minor structural modifications
A procedure for checking whether small changes in a structure have the potential for significant enhancements of its optimized vibration control system is described. The first step in the procedure consists of the calculation of the sensitivity of the parameters of the optimized control system to small changes in the structural parameters. Theh second step consists of the optimization of the structural parameters to produce maximal increase in the performance of the control system with minimal change in the structure. The procedure has been demonstrated for a flexible laboratory structure controlled by several rate-feedback colocated force-actuator velocity-sensor pairs. Significant improvements in the performance of the control system were obtained with small structural modifications. Analytical predictions of such effects have also been validated experimentally.
Haftka, R. T.↗
Probabilistic Sensitivity Analysis for Launch Vehicles with Varying Payloads and Adapters for Structural Dynamics and Loads
This paper examines Probabilistic Sensitivity Analysis (PSA) methods and tools in an effort to understand their utility in vehicle loads and dynamic analysis. Specifically, this study addresses how these methods may be used to establish limits on payload mass and cg location and requirements on adaptor stiffnesses while maintaining vehicle loads and frequencies within established bounds. To this end, PSA methods and tools are applied to a realistic, but manageable, integrated launch vehicle analysis where payload and payload adaptor parameters are modeled as random variables. This analysis is used to study both Regional Response PSA (RRPSA) and Global Response PSA (GRPSA) methods, with a primary focus on sampling based techniques. For contrast, some MPP based approaches are also examined.
McGhee, David S.↗
Fingerprinting Uranium Oxides with Electron Energy Loss Spectroscopy Supported by Theoretical Computations
Uranium oxides occur in a variety of phases that differ in crystal structure and uranium oxidation states. Electron energy loss spectroscopy (EELS) is one of the few techniques that has sufficient spatial resolution and sensitivity to electronic structure to distinguish amongst phases at the nanoscale. However, beam-sensitive materials such as uranium oxides are subject to spectral modification due to interactions with the electron beam. Therefore, theory support is essential to reliably exclude the impact of beam damage and generate true reference datasets. Here we use a comparison of theoretical and experimental spectra to probe the impact of beam damage on O K-edge and U N-edge (N6,7 and N4,5) EELS spectra of various single-valent and mixed-valence uranium oxide bulk phases. Using a low-dose experimental set-up, we show that the O K-edge theoretical spectra are in excellent agreement with experiment for both peak positions and relative intensities of respective peaks. In contrast, U N-edge features are less distinguishing due to the partially localized nature of the U 5f orbitals and overlapping multiplet and spin–orbit coupling effects. This work demonstrates that O K-edge EELS is sufficiently diagnostic to distinguish a wide range of uranium oxides and that the experimental approach used here minimizes beam damage and allows valence state discrimination across the U(IV), U(V) and U(VI) series. When combined with imaging modes available in electron mi-croscopy, the work enables detailed investigation and characterization of uranium redox transformations at the nanoscale.
Carbone, Jacopo↗
Probabilistic boundary element method
The purpose of the Probabilistic Structural Analysis Method (PSAM) project is to develop structural analysis capabilities for the design analysis of advanced space propulsion system hardware. The boundary element method (BEM) is used as the basis of the Probabilistic Advanced Analysis Methods (PADAM) which is discussed. The probabilistic BEM code (PBEM) is used to obtain the structural response and sensitivity results to a set of random variables. As such, PBEM performs analogous to other structural analysis codes such as finite elements in the PSAM system. For linear problems, unlike the finite element method (FEM), the BEM governing equations are written at the boundary of the body only, thus, the method eliminates the need to model the volume of the body. However, for general body force problems, a direct condensation of the governing equations to the boundary of the body is not possible and therefore volume modeling is generally required.
Cruse, T. A.↗
Ambient Ion Trapping and Separations for High Throughput Structurally Selective Material Deposition
While ion mobility coupled to mass spectrometry (IMS/MS) has been increasingly adapted to biological analysis, the structural and molecular specificity offered by IMS/MS has untapped potential for creating novel materials (for energy, catalysis, biomolecular switches etc.) with rationally tailored properties by precisely controlling the chemical structure and composition of these materials. While electrochemical and catalytic properties of the bulk material are understood by mass-selective ion-soft-landing, different structures of one molecule can exhibit distinct properties from the bulk. Many biological phenomenon occur at interfaces and are highly structurally specific. IMS/MS offers means to separate molecules in a sample (which is first ionized and released to gas phase from the condensed phase) based on mass and structure. Species thus separated can potentially be deposited onto surfaces with molecular and structural specificity, to perform fundamental investigations for understanding critical interfacial phenomenon. Key performance metrics for IMS/MS analysis are resolution of separations and sensitivity. Recently developed Structures for Lossless Ion Manipulations (SLIM)4 enabled unprecedented resolution in IMS separations. In addition, high sensitivity was enabled in SLIM due to lossless confinement of ions using radio frequency fields. Thus, SLIM enabled extremely long path length separations (up to 0.1 km thus far) providing efficient separation of molecular ions never before achieved (e.g. isotopologues, D&L amino acids). While SLIM has unprecedented analytical separations power/utility, the use of SLIM platform for depositing mobility and mass selected molecular ions has two specific technological challenges: (a) Pulsed nature of IMS separations and their low duty cycle and (b) the need for a low vacuum of ~4 torr for lossless ion confinement. These limitations lead to long deposition times due to loss of ions generated from the sample. Enabling ion confinement at atmospheric pressure will be path-breaking contribution to the fundamental understanding of ion manipulations and separations and will also enable novel science currently precluded due to the inability of the present technologies to confine ions under ambient conditions. Traditionally used radio frequency fields are ineffective in confining ions at high pressures due to ion/neutral collisions. To address these, we propose to (a) develop methods for confining and manipulating ions for lossless IMS separations at atmospheric pressure enabling high sensitivity and throughput and (b) use the high specificity of IMS/MS and high throughput from ambient ion confinement to perform mobility and mass selective ion deposition at atmospheric pressure. Our goal is to enable the study of the fundamental properties of energy/catalysis materials and biomolecules. This project paves the way for high-throughput, mass and structure selective material deposition for highly specific surface creation/functionalization (discussed in Section 2 of the report). Further, the developments reported continue to push the boundaries of this process to ambient conditions (discussed in Section 3 of the report). We conclude with a list of specific intellectual property and publications which have been the outcome of this funded project.
36 MATERIALS SCIENCE↗
Analytic Sensitivities for Shape Optimization in Equivalent Plate Structural Wing Models
Equivalent plate modeling techniques based on Ritz analysis with simple polynomials prove to be efficient tools for structural modeling of wings in the preliminary design stage. Accuracy problems are encountered, however, when these models are used to obtain finite difference behavior sensitivities with respect to planform shape. The accuracy problems are associated with the poor numerical conditioning of static and eigenvalue equations. As higher-order polynomials are being used to Improve the analysis itself, the more sensitive is the finite difference derivative to the step size used. This article describes a formulation of wing equivalent plate modeling in which it is simple to obtain analytic, explicit expressions for stiffness and mass matrix elements without the need to perform numerical integration. This formulation leads naturally to analytic expressions for the derivatives of displacements, stresses, and natural frequencies with respect to shape design variables. This article examines the accuracy of finite difference derivatives compared with the analytic derivatives, and shows that In some cases it is impossible to obtain any information of value by finite differences. Analytic sensitivities, in this case, are still sufficiently accurate for design optimization.
Livne, Eli↗
High-fidelity Multidisciplinary Sensitivity Analysis and Design Optimization for Rotorcraft Applications
A multidisciplinary sensitivity analysis of rotorcraft simulations involving tightly coupled high-fidelity computational fluid dynamics and comprehensive analysis solvers is presented and evaluated. A sensitivity-enabled fluid dynamics solver and a nonlinear flexible multibody dynamics solver are coupled to predict aerodynamic loads and structural responses of helicopter rotor blades. A discretely consistent adjoint-based sensitivity analysis available in the fluid dynamics solver provides sensitivities arising from unsteady turbulent flows and unstructured dynamic overset meshes, while a complex-variable approach is used to compute structural sensitivities with respect to aerodynamic loads. The multidisciplinary sensitivity analysis is conducted through integrating the sensitivity components from each discipline of the coupled system. Accuracy of the coupled system is validated by conducting simulations for a benchmark rotorcraft model and comparing solutions with established analyses and experimental data. Sensitivities of lift computed by the multidisciplinary sensitivity analysis are verified by comparison with the sensitivities obtained by complex-variable simulations. Finally the multidisciplinary sensitivity analysis is applied to a constrained gradient-based design optimization for a HART-II rotorcraft configuration.
Wang, Li↗
Reliability Sensitivity Analysis and Design Optimization of Composite Structures Based on Response Surface Methodology
This report discusses the development and application of two alternative strategies in the form of global and sequential local response surface (RS) techniques for the solution of reliability-based optimization (RBO) problems. The problem of a thin-walled composite circular cylinder under axial buckling instability is used as a demonstrative example. In this case, the global technique uses a single second-order RS model to estimate the axial buckling load over the entire feasible design space (FDS) whereas the local technique uses multiple first-order RS models with each applied to a small subregion of FDS. Alternative methods for the calculation of unknown coefficients in each RS model are explored prior to the solution of the optimization problem. The example RBO problem is formulated as a function of 23 uncorrelated random variables that include material properties, thickness and orientation angle of each ply, cylinder diameter and length, as well as the applied load. The mean values of the 8 ply thicknesses are treated as independent design variables. While the coefficients of variation of all random variables are held fixed, the standard deviations of ply thicknesses can vary during the optimization process as a result of changes in the design variables. The structural reliability analysis is based on the first-order reliability method with reliability index treated as the design constraint. In addition to the probabilistic sensitivity analysis of reliability index, the results of the RBO problem are presented for different combinations of cylinder length and diameter and laminate ply patterns. The two strategies are found to produce similar results in terms of accuracy with the sequential local RS technique having a considerably better computational efficiency.
Rais-Rohani, Masoud↗
Substructure Versus Property-Level Dispersed Modes Calculation
This paper calculates the effect of perturbed finite element mass and stiffness values on the eigenvectors and eigenvalues of the finite element model. The structure is perturbed in two ways: at the "subelement" level and at the material property level. In the subelement eigenvalue uncertainty analysis the mass and stiffness of each subelement is perturbed by a factor before being assembled into the global matrices. In the property-level eigenvalue uncertainty analysis all material density and stiffness parameters of the structure are perturbed modified prior to the eigenvalue analysis. The eigenvalue and eigenvector dispersions of each analysis (subelement and property-level) are also calculated using an analytical sensitivity approximation. Two structural models are used to compare these methods: a cantilevered beam model, and a model of the Space Launch System. For each structural model it is shown how well the analytical sensitivity modes approximate the exact modes when the uncertainties are applied at the subelement level and at the property level.
Stewart, Eric C.↗
A materials data framework and dataset for elastomeric foam impact mitigating materials
The availability of materials data for impact-mitigating materials has lagged behind applications-based data. For example, data describing on-field helmeted impacts are available, whereas material behaviors for the constituent impact-mitigating materials used in helmet designs lack open datasets. Here, we describe a new FAIR (findable, accessible, interoperable, reusable) data framework with structural and mechanical response data for one example elastic impact protection foam. The continuum-scale behavior of foams emerges from the interplay of polymer properties, internal gas, and geometric structure. This behavior is rate and temperature sensitive, therefore, describing structure-property characteristics requires data collected across several types of instruments. Data included are from structure imaging via micro-computed tomography, finite deformation mechanical measurements from universal test systems with full-field displacement and strain, and visco-thermo-elastic properties from dynamic mechanical analysis. These data facilitate modeling and design efforts in foam mechanics, e.g., homogenization, direct numerical simulation, or phenomenological fitting. The data framework is implemented using data services and software from the Materials Data Facility of the Center for Hierarchical Materials Design.
36 MATERIALS SCIENCE↗
Probabilistic assessment of composite structures
A general purpose methodology for integrated probabilistic assessment of composite structures is demonstrated using aircraft fuselage type structures with rectangular cutouts. The computational simulation took into account buckling loads, vibration frequencies, global displacements, and local stresses. The procedure was embedded into the computer code IPACS (Integrated Probabilistic Assessment of Composite Structures) that calculates the simulated scatter, the sensitivity of the composite structural behavior to all the primitive variables that affect the structural behavior. The probabilistic assessment for the composite structure with rectangular cutouts indicates that the uncertainty in the longitudinal ply stress is mainly due to uncertainty in the laminate thickness.
Shiao, Michael C.↗