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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Efficient Modeling of Structural, Electronic, and Optical Properties of Silver and Gold Metal Nanoclusters and Alloys Using Optimized SCC-DFTB Parameters

Computation of optical properties using conventional time-dependent density functional theory (TD-DFT) is time-consuming and memory-intensive. In this study, we investigate the accuracy and efficiency of the density functional tight binding (DFTB) framework with newly optimized Slater–Koster (SK) parameters for modeling the structural, electronic properties, and absorption spectra of silver and gold nanoclusters and their alloys. Our investigation of the ground state (GS) properties demonstrates that the newly developed GS-SK parameters enable DFTB to closely approximate DFT-calculated bond lengths for octahedron, tetrahedron, icosahedra, and truncated octahedron with sizes Ag n /Au n (n = 19, 20, 38, 55), nanoclusters and Ag 20 /Au 20 nanoalloys, with a maximum deviation of approximately 0.15 Å. Formation energy results indicate that the GS-SK parameters can closely estimate changes in formation energies with alloy composition, and the comparison of electronic structures for Ag 20 , Au 20 , and AgAu alloy nanoclusters using the DFTB approximation reveals good agreement in the projected density of states (DOS) profiles and energy levels. A second set of SK parameters, ES-SK, has been developed to describe excited state (ES) properties, including the absorption spectra of silver octahedron Ag 19 , tetrahedral Ag n (n = 20, 56, 84), truncated octahedron Ag 38 , and icosahedra Ag 55 closed-shell clusters and their gold and alloy counterparts over a broad range of alloy compositions. This parametrization uses TD-DFTB calculations and fine-tunes the d and p eigenvalues by comparing them to reference absorption spectra from first-principles TD-DFT. This enables the generation of absorption spectra that closely match the reference spectra when plasmon excitation is dominant, as demonstrated by studying the plasmonic properties of icosahedral Ag n and Au n (n = 309 and 561) nanoparticles. This includes the rapid loss in plasmon quality when Au partially replaces Ag in alloy clusters. Furthermore, these results provide a foundation for addressing computational bottlenecks in plasmonics and with new prospects for applications in the quantum plasmonics for bimetallic alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Optimal design of geodesically stiffened composite cylindrical shells

An optimization system based on the finite element code Computations Structural Mechanics (CSM) Testbed and the optimization program, Automated Design Synthesis (ADS), is described. The optimization system can be used to obtain minimum-weight designs of composite stiffened structures. Ply thickness, ply orientations, and stiffener heights can be used as design variables. Buckling, displacement, and material failure constraints can be imposed on the design. The system is used to conduct a design study of geodesically stiffened shells. For comparison purposes, optimal designs of unstiffened shells and shells stiffened by rings and stingers are also obtained. Trends in the design of geodesically stiffened shells are identified. An approach to include local stress concentrations during the design optimization process is then presented. The method is based on a global/local analysis technique. It employs spline interpolation functions to determine displacements and rotations from a global model which are used as 'boundary conditions' for the local model. The organization of the strategy in the context of an optimization process is described. The method is validated with an example.

Gendron, G.↗
DOE OSTI2024

3D printed optimized electrodes for electrochemical flow reactors

Recent advances in 3D printing have enabled the manufacture of porous electrodes which cannot be machined using traditional methods. With micron-scale precision, the pore structure of an electrode can now be designed for optimal energy efficiency, and a 3D printed electrode is not limited to a single uniform porosity. As these electrodes scale in size, however, the total number of possible pore designs can be intractable; choosing an appropriate pore distribution manually can be a complex task. To address this challenge, we adopt an inverse design approach. Using physics-based models, the electrode structure is optimized to minimize power losses in a flow reactor. The computer-generated structure is then printed and benchmarked against homogeneous porosity electrodes. We show how an optimized electrode decreases the power requirements by 16% compared to the best-case homogeneous porosity. Future work could apply this approach to flow batteries, electrolyzers, and fuel cells to accelerate their design and implementation.

25 ENERGY STORAGE↗
NASA NTRS1991

A boundary element approach to optimization of active noise control sources on three-dimensional structures

This paper presents the theoretical development of an approach to active noise control (ANC) applicable to three-dimensional radiators. The active noise control technique, termed ANC Optimization Analysis, is based on minimizing the total radiated power by adding secondary acoustic sources on the primary noise source. ANC Optimization Analysis determines the optimum magnitude and phase at which to drive the secondary control sources in order to achieve the best possible reduction in the total radiated power from the noise source/control source combination. For example, ANC Optimization Analysis predicts a 20 dB reduction in the total power radiated from a sphere of radius at a dimensionless wavenumber ka of 0.125, for a single control source representing 2.5 percent of the total area of the sphere. ANC Optimization Analysis is based on a boundary element formulation of the Helmholtz Integral Equation, and thus, the optimization analysis applies to a single frequency, while multiple frequencies can be treated through repeated analyses.

Cunefare, K. A.↗
DOE OSTI2021

Computational design of thermoelectric alloys through optimization of transport and dopability

Alloying is a common technique to optimize the functional properties of materials for thermoelectrics, photovoltaics, energy storage etc. Designing thermoelectric (TE) alloys is especially challenging because it is a multi-property optimization problem, where the properties that contribute to high TE performance are interdependent. In this work, we develop a computational framework that combines first-principles calculations with alloy and point defect modeling to identify alloy compositions that optimize the electronic, thermal, and defect properties. We apply this framework to design n-type Ba 2(1–x) Sr 2x CdP 2 Zintl thermoelectric alloys. Our predictions of the crystallographic properties such as lattice parameters and site disorder are validated with experiments. To optimize the conduction band electronic structure, we perform band unfolding to sketch the effective band structures of alloys and find a range of compositions that facilitate band convergence and minimize alloy scattering of electrons. Here, we assess the n-type dopability of the alloys by extending the standard approach for computing point defect energetics in ordered structures. Through the application of this framework, we identify an optimal alloy composition range with the desired electronic and thermal transport properties, and n-type dopability. Such a computational framework can also be used to design alloys for other functional applications beyond TE.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Candidate structure for the H 2 -PRE phase of solid hydrogen

Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still being debated due to the difficulty of diffraction experiments for high-pressured hydrogen. The determination of crystal structures under extreme condition is both of the basic condensed matter physics, and in planetary science: the behavior of giant gaseous planets (e.g., Jupiter and Saturn) strongly depends on the properties of inner high-pressured hydrogen. This work describes possible structures appearing under high pressures of 400~600 GPa. We applied a structural search using particle swarm optimization with density functional theory (DFT) to propose several candidate structures. For these structures, we performed fixed-node diffusion Monte Carlo simulations combined with DFT zero-point energy corrections to confirm their relative stability. We found P2 1 /c-8 as a promising candidate structure for the H 2 -PRE phase. P2 1 /c-8 is predicted the most stable at 400 and 500 GPa. P2 1 /c-8 reproduces qualitatively the IR spectrum peaks observed in the H 2 -PRE phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Advances and trends in computational structural mechanics

Recent developments in computational structural mechanics are reviewed with reference to computational needs for future structures technology, advances in computational models for material behavior, discrete element technology, assessment and control of numerical simulations of structural response, hybrid analysis, and techniques for large-scale optimization. Research areas in computational structural mechanics which have high potential for meeting future technological needs are identified. These include prediction and analysis of the failure of structural components made of new materials, development of computational strategies and solution methodologies for large-scale structural calculations, and assessment of reliability and adaptive improvement of response predictions.

Noor, A. K.↗
NASA NTRS1991

Optimization techniques applied to passive measures for in-orbit spacecraft survivability

Spacecraft designers have always been concerned about the effects of meteoroid impacts on mission safety. The engineering solution to this problem has generally been to erect a bumper or shield placed outboard from the spacecraft wall to disrupt/deflect the incoming projectiles. Spacecraft designers have a number of tools at their disposal to aid in the design process. These include hypervelocity impact testing, analytic impact predictors, and hydrodynamic codes. Analytic impact predictors generally provide the best quick-look estimate of design tradeoffs. The most complete way to determine the characteristics of an analytic impact predictor is through optimization of the protective structures design problem formulated with the predictor of interest. Space Station Freedom protective structures design insight is provided through the coupling of design/material requirements, hypervelocity impact phenomenology, meteoroid and space debris environment sensitivities, optimization techniques and operations research strategies, and mission scenarios. Major results are presented.

Mog, Robert A.↗
NASA NTRS1998

Analysis and Design of Fuselage Structures Including Residual Strength Prediction Methodology

The goal of this research project is to develop and assess methodologies for the design and analysis of fuselage structures accounting for residual strength. Two primary objectives are included in this research activity: development of structural analysis methodology for predicting residual strength of fuselage shell-type structures; and the development of accurate, efficient analysis, design and optimization tool for fuselage shell structures. Assessment of these tools for robustness, efficient, and usage in a fuselage shell design environment will be integrated with these two primary research objectives.

Knight, Norman F.↗
NASA NTRS1992

Variable-complexity aerodynamic-structural design of a high-speed civil transport wing

A variable-complexity strategy of combining simple and detailed analysis methods is presented for the design optimization of a high-speed civil transport (HSCT) wing. Two sets of results are shown: the aerodynamic design of the wing using algebraic weight equations for structural considerations, and optimization results of the internal wing structure for a fixed wing configuration. We show example results indicating that using simple analysis methods alone for the calculation of a critical constraint can allow an optimizer to exploit weaknesses in the analysis. The structural optimization results provide a valuable check for the weight equations used in the aerodynamic design. In addition, these results confirm the need for using simple, algebraic models in conjunction with more detailed analysis methods. A strategy of interlaced aerodynanic-structural design is proposed.

Hutchison, M. G.↗
DOE OSTI2023

Optimizing the Composite Cathode Microstructure in All‐Solid‐State Batteries by Structure‐Resolved Simulations

Abstract All‐solid‐state batteries are considered as an enabler for applications requiring high energy and power density. However, they still fall short of their theoretical potential due to various limitations. One issue is poor charge transport kinetics resulting from both material inherit limitations and non‐optimized design. Therefore, a better understanding of the relevant properties of the cathode microstructure is necessary to improve cell performance. In this article, we identify optimization potentials of the composite cathode by structure‐resolved electrochemical 3D‐simulations. In our simulation study, we investigate the influence of cathode active material fraction, density, particle size, and active material properties on cell performance. Special focus is set on the impact of grain boundaries on the cathode design. Based on our simulation results, we can predict target values for cell manufacturing and reveal promising optimization strategies for an improved cathode design.

25 ENERGY STORAGE↗
NASA NTRS1992

On the placement of active members in adaptive truss structures for vibration control

The problem of optimal placement of active members which are used for vibration control in adaptive truss structures is investigated. The control scheme is based on the method of eigenvalue assignment as a means of shaping the transient response of the controlled adaptive structures, and the minimization of required control action is considered as the optimization criterion. To this end, a performance index which measures the control strokes of active members is formulated in an efficient way. In order to reduce the computation burden, particularly for the case where the locations of active members have to be selected from a large set of available sites, several heuristic searching schemes are proposed for obtaining the near-optimal locations. The proposed schemes significantly reduce the computational complexity of placing multiple active members to the order of that when a single active member is placed.

Lu, L.-Y.↗
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 NTRS1983

Thermal analysis research applicable to space station technology needs

Thermal analysis, optimization, and software research and development at the NASA Langley Research Center which is applicable to analytical design calculations for space station structures are summarized. Topics discussed include integrated thermal-structural software, improved thermal radiation analysis, solution techniques for transient temperatures, unified thermal-structural finite elements, thermal structural sensitivity analysis and optimization, and concept and performance analysis for heat pipes.

Adelman, H. M.↗
NASA NTRS1987

Optimization of shallow arches against instability using sensitivity derivatives

The author discusses the problem of optimization of shallow frame structures which involve a coupling of axial and bending responses. A shallow arch of a given shape and of given weight is optimized such that its limit point load is maximized. The cross-sectional area, A(x) and the moment of inertia, I(x) of the arch obey the relationship I(x) = rho A(x) sup n, n = 1,2,3 and rho is a specified constant. Analysis of the arch for its limit point calculation involves a geometric nonlinear analysis which is performed using a corotational formulation. The optimization is carried out using a second-order projected Lagrangian algorithm and the sensitivity derivatives of the critical load parameter with respect to the areas of the finite elements of the arch are calculated using implicit differentation. Results are presented for an arch of a specified rise to span ratio under two different loadings and the limitations of the approach for the intermediate rise arches are addressed.

Kamat, Manohar P.↗
NASA NTRS1989

Locating Damaged Members in a Truss Structure Using Modal Test Data: a Demonstration Experiment

On-orbit assessment of large flexible space truss structures can be accomplished, in principle, with dynamic response information, structural identification methods, and model correlation techniques which produce an adjusted mathematical model. In a previously developed approach for damage location, an optimal update of the structure model is formed using the response data, then examined to locate damaged members. An experiment designed to demonstrate and verify the performance of the on-orbit assessment approach uses a laboratory scale model truss structure which exhibits characteristics expected for large space truss structures. Vibration experiments were performed to generate response data for the damaged truss. The damage location approach, analytical work performed in support of the vibration tests, the measured response of the test article, and some preliminary results are described.

Smith, Suzanne Weaver↗