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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design

Computational catalyst design requires identification of a metal and ligand that together result in the desired reaction reactivity and/or selectivity. A major impediment to translating computational designs to experiments is evaluating ligands that are likely to be synthesized. Here we provide a solution to this impediment with our ReaLigands library that contains >30,000 monodentate, bidentate (didentate), tridentate, and larger ligands cultivated by dismantling experimentally reported crystal structures. Individual ligands from mononuclear crystal structures were identified using a modified depth-first search algorithm and charge was assigned using a machine learning model based on quantum-chemical calculated features. In the library ligands are sorted based on direct ligand-to-metal atomic connections and on denticity. Representative principal component analysis (PCA) and uniform manifold approximation and projection (UMAP) analyses were used to analyze several tridentate ligand categories, which revealed both the diversity of ligands and connections between ligand categories. Furthermore, we also demonstrated the utility of this library by implementing it with our building and optimization tools, which resulted in the very rapid generation of barriers for 750 bidentate ligands for Rh-hydride ethylene migratory insertion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Subspace-Inclusive Sampling Method for the Computational Design of Compositionally Graded Alloys

Abstract Compositionally graded alloys, a subclass of functionally graded materials (FGMs), utilize localized variations in composition with a single metal part to achieve higher performance than traditional single material parts. In previous work [Kirk, T., Galvan, E., Malak, R., and Arroyave, R., 2018, “Computational Design of Gradient Paths in Additively Manufactured Functionally Graded Materials,” J. Mech. Des., 140, p. 111410. 10.1115/1.4040816], the authors presented a computational design methodology that avoids common issues which limit a gradient alloy’s feasibility, such as deleterious phases, and optimizes for performance objectives. However, the previous methodology only samples the interior of a composition space, meaning designed gradients must include all elements in the space throughout the gradient. Because even small amounts of additional alloying elements can introduce new deleterious phases, this characteristic often neglects potentially simpler solutions to otherwise unsolvable problems and, consequently, discourages the addition of new elements to the state space. The present work improves upon the previous methodology by introducing a sampling method that includes subspaces with fewer elements in the design search. The new method samples within an artificially expanded form of the state space and projects samples outside the true region to the nearest true subspace. This method is evaluated first by observing the sample distribution in each subspace of a 3D, 4D, and 5D state space. Next, a parametric study in a synthetic 3D problem compares the performance of the new sampling scheme to the previous methodology. Lastly, the updated methodology is applied to design a gradient from stainless steel to equiatomic NiTi that has practical uses such as embedded shape memory actuation and for which the previous methodology fails to find a feasible path.

Engineering↗
DOE OSTI2021

Computational design of microarchitected porous electrodes for redox flow batteries

Porous electrodes are used as the core reactive component across electrochemical technologies. In flowing systems, controlling the fluid distribution, species transport, and reactive environment is critical to attaining high performance. However, conventional electrode materials like felts and papers provide few opportunities for precise engineering of the electrode and its microstructure. To address these limitations, architected electrodes composed of unit cells with spatially varying geometry determined via computational optimization are proposed. Resolved simulation is employed to develop a homogenized description of the constituent unit cells. These effective properties serve as inputs to a continuum model for the electrode when used in the negative half-cell of a vanadium redox flow battery. Porosity distributions minimizing power loss are then determined via computational design optimization to generate architected porosity electrodes. The architected electrodes are compared to bulk, uniform porosity electrodes and found to lead to increased power efficiency across operating flow rates and currents. The design methodology is further used to generate a scaled-up electrode with comparable power efficiency to the bench-scale systems. Finally, the variable porosity architecture and computational design methodology presented here thus offers a novel pathway for automatically generating spatially engineered electrode structures with improved power performance.

25 ENERGY STORAGE↗
NASA NTRS2005

Using an Adjoint Approach to Eliminate Mesh Sensitivities in Computational Design

An algorithm for efficiently incorporating the effects of mesh sensitivities in a computational design framework is introduced. The method is based on an adjoint approach and eliminates the need for explicit linearizations of the mesh movement scheme with respect to the geometric parameterization variables, an expense that has hindered practical large-scale design optimization using discrete adjoint methods. The effects of the mesh sensitivities can be accounted for through the solution of an adjoint problem equivalent in cost to a single mesh movement computation, followed by an explicit matrix-vector product scaling with the number of design variables and the resolution of the parameterized surface grid. The accuracy of the implementation is established and dramatic computational savings obtained using the new approach are demonstrated using several test cases. Sample design optimizations are also shown.

Nielsen, Eric J.↗
NASA NTRS2006

Using an Adjoint Approach to Eliminate Mesh Sensitivities in Computational Design

An algorithm for efficiently incorporating the effects of mesh sensitivities in a computational design framework is introduced. The method is based on an adjoint approach and eliminates the need for explicit linearizations of the mesh movement scheme with respect to the geometric parameterization variables, an expense that has hindered practical large-scale design optimization using discrete adjoint methods. The effects of the mesh sensitivities can be accounted for through the solution of an adjoint problem equivalent in cost to a single mesh movement computation, followed by an explicit matrix-vector product scaling with the number of design variables and the resolution of the parameterized surface grid. The accuracy of the implementation is established and dramatic computational savings obtained using the new approach are demonstrated using several test cases. Sample design optimizations are also shown.

Nielsen, Eric J.↗
NASA NTRS1989

Computer Aided Design of Computer Generated Holograms for electron beam fabrication

Computer Aided Design (CAD) systems that have been developed for electrical and mechanical design tasks are also effective tools for the process of designing Computer Generated Holograms (CGHs), particularly when these holograms are to be fabricated using electron beam lithography. CAD workstations provide efficient and convenient means of computing, storing, displaying, and preparing for fabrication many of the features that are common to CGH designs. Experience gained in the process of designing CGHs with various types of encoding methods is presented. Suggestions are made so that future workstations may further accommodate the CGH design process.

Urquhart, Kristopher S.↗
NASA NTRS2014

A Guide to Axial-Flow Turbine Off-Design Computer Program AXOD2

A Users Guide for the axial flow turbine off-design computer program AXOD2 is composed in this paper. This Users Guide is supplementary to the original Users Manual of AXOD. Three notable contributions of AXOD2 to its predecessor AXOD, both in the context of the Guide or in the functionality of the code, are described and discussed in length. These are: 1) a rational representation of the mathematical principles applied, with concise descriptions of the formulas implemented in the actual coding. Their physical implications are addressed; 2) the creation and documentation of an Addendum Listing of input namelist-parameters unique to AXOD2, that differ from or are in addition to the original input-namelists given in the Manual of AXOD. Their usages are discussed; and 3) the institution of proper stoppages of the code execution, encoding termination messaging and error messages of the execution to AXOD2. These measures are to safe-guard the integrity of the code execution, such that a failure mode encountered during a case-study would not plunge the code execution into indefinite loop, or cause a blow-out of the program execution. Details on these are discussed and illustrated in this paper. Moreover, this computer program has since been reconstructed substantially. Standard FORTRAN Langue was instituted, and the code was formatted in Double Precision (REAL*8). As the result, the code is now suited for use in a local Desktop Computer Environment, is perfectly portable to any Operating System, and can be executed by any FORTRAN compiler equivalent to a FORTRAN 9095 compiler. AXOD2 will be available through NASA Glenn Research Center (GRC) Software Repository.

Gas Turbine Engines↗
DOE OSTI2021

Intramolecular structure and dynamics in computationally designed peptide-based polymers displaying tunable chain stiffness

Here, polymers assembled using computationally designed coiled coil bundlemers display tunable stiffness via control of interbundlemer covalent connectivity as confirmed using small-angle neutron scattering. Neutron spin echo spectroscopy reveals that rigid rod polymers show a decay rate Γ~Q 2 (Q is the scattering vector) expected of straight cylinders. Semirigid polymers assembled using bundlemers linked via 4-armed organic linker show flexible segmental dynamics at mid-Q and Γ~Q 2 behavior at high Q. The results give insight into linker flexibility-dependent interbundlemer dynamics in the hybrid polymers.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Performance of computer-designed small-size multistage depressed collectors for a high-perveance traveling wave tube

Computer designed axisymmetric 2.4-cm-diameter three-, four-, and five-stage depressed collectors were evaluated in conjunction with an octave bandwidth, high-perveance, and high-electronic-efficiency, griddled-gun traveling wave tube (TWT). Spent-beam refocusing was used to condition the beam for optimum entry into the depressed collectors. Both the TWT and multistage depressed collector (MDC) efficiencies were measured, as well as the MDC current, dissipated thermal power, and DC input power distributions, for the TWT operating both at saturation over its bandwidth and over its full dynamic range. Relatively high collector efficiencies were obtained, leading to a very substantial improvement in the overall TWT efficiency. In spite of large fixed TWT body losses (due largely to the 6 to 8 percent beam interception), average overall efficiencies of 45 to 47 percent (for three to five collector stages) were obtained at saturation across the 2.5-, to 5.5-GHz operating band. For operation below saturation the collector efficiencies improved steadily, leading to reasonable ( 20 percent) overall efficiencies as far as 6 dB below saturation.

Ramins, P.↗
NASA NTRS1989

Computational design of low aspect ratio wing-winglets for transonic wind-tunnel testing

A computational design has been performed for three different low aspect ratio wing planforms fitted with nonplanar winglets; one of the three planforms has been selected to be constructed as a wind tunnel model for testing in the NASA LaRC 7 x 10 High Speed Wind Tunnel. A design point of M = 0.8, CL approx = 0.3 was selected, for wings of aspect ratio equal to 2.2, and leading edge sweep angles of 45 and 50 deg. Winglet length is 15 percent of the wing semispan, with a cant angle of 15 deg, and a leading edge sweep of 50 deg. Winglet total area equals 2.25 percent of the wing reference area. This report summarizes the design process and the predicted transonic performance for each configuration.

Kuhlman, John M.↗
NASA NTRS1989

Computational design of low aspect ratio wing-winglet configurations for transonic wind-tunnel tests

Computational designs were performed for three different low aspect ratio wing planforms fitted with nonplanar winglets; one of the three configurations was selected to be constructed as a wind tunnel model for testing in the NASA LaRC 8-foot transonic pressure tunnel. A design point of M = 0.8, C(sub L) is approximate or = to 0.3 was selected, for wings of aspect ratio equal to 2.2, and leading edge sweep angles of 45 deg and 50 deg. Winglet length is 15 percent of the wing semispan, with a cant angle of 15 deg, and a leading edge sweep of 50 deg. Winglet total area equals 2.25 percent of the wing reference area. The design process and the predicted transonic performance are summarized for each configuration. In addition, a companion low-speed design study was conducted, using one of the transonic design wing-winglet planforms but with different camber and thickness distributions. A low-speed wind tunnel model was constructed to match this low-speed design geometry, and force coefficient data were obtained for the model at speeds of 100 to 150 ft/sec. Measured drag coefficient reductions were of the same order of magnitude as those predicted by numerical subsonic performance predictions.

Kuhlman, John M.↗
NASA NTRS1988

Computational design of low aspect ratio wing-winglet configurations for transonic wind-tunnel tests

A computational design has been performed for three different low aspect ratio wing planforms fitted with nonplanar winglets; one of the three planforms has been selected to be constructed as a wind tunnel model for testing in the NASA LaRC 7 x 10 High Speed Wind Tunnel. A design point of M = 0.8, CL approx = 0.3 was selected, for wings of aspect ratio equal to 2.2, and leading edge sweep angles of 45 and 50 deg. Winglet length is 15 percent of the wing semispan, with a cant angle of 15 deg, and a leading edge sweep of 50 deg. Winglet total area equals 2.25 percent of the wing reference area. This report summarizes the design process and the predicted transonic performance for each configuration.

Kuhlman, John M.↗
NASA NTRS2011

Capability Extension to the Turbine Off-Design Computer Program AXOD With Applications to the Highly Loaded Fan-Drive Turbines

The axial flow turbine off-design computer program AXOD has been upgraded to include the outlet guide vane (OGV) into its acceptable turbine configurations. The mathematical bases and the techniques used for the code implementation are described and discussed in lengths in this paper. This extended capability is verified and validated with two cases of highly loaded fan-drive turbines, designed and tested in the V/STOL Program of NASA. The first case is a 4 1/2-stage turbine with an average stage loading factor of 4.66, designed by Pratt & Whitney Aircraft. The second case is a 3 1/2-stage turbine with an average loading factor of 4.0, designed in-house by the NASA Lewis Research Center (now the NASA Glenn Research Center). Both cases were experimentally tested in the turbine facility located at the Glenn Research Center. The processes conducted in these studies are described in detail in this paper, and the results in comparison with the experimental data are presented and discussed. The comparisons between the AXOD results and the experimental data are in excellent agreement.

Chen, Shu-cheng S.↗
NASA NTRS1981

Performance of computer-designed small-sized four-stage depressed collector for operation of dual-mode traveling wave tube

A computer-designed axisymmetric 2.4-cm-diameter four-stage depressed collectors was evaluated in conjunction with an octave bandwidth, dual-mode traveling wave tube (TWT). The TWT was operated over a wide range of conditions to simulate different applications. The collector performance was optimized (within the constraint of fixed collector geometry which was designed for operation of the TWT at saturation) over the range of TWT operating conditons covered. For operation of the dual-mode TWT at saturation, average collector efficiencies of 81 1/2 and 82 percent for the high and low modes, respectively, were obtained across an octave bandwidth, leading to a three-fold increase in the TWT overall efficiency. For operation of the TWT in the linear, low distortion range, collector efficiencies of 87 to 92 percent were obtained, leading to TWT overall efficiencies as high as 35 percent. For operation of the dual-mode TWT over a 10 to 1 range in output power, overall efficiencies of 14 to 41 percent were obtained.

Ramins, P.↗
NASA NTRS2002

Effect of Random Geometric Uncertainty on the Computational Design of a 3-D Flexible Wing

The effect of geometric uncertainty due to statistically independent, random, normally distributed shape parameters is demonstrated in the computational design of a 3-D flexible wing. A first-order second-moment statistical approximation method is used to propagate the assumed input uncertainty through coupled Euler CFD aerodynamic / finite element structural codes for both analysis and sensitivity analysis. First-order sensitivity derivatives obtained by automatic differentiation are used in the input uncertainty propagation. These propagated uncertainties are then used to perform a robust design of a simple 3-D flexible wing at supercritical flow conditions. The effect of the random input uncertainties is shown by comparison with conventional deterministic design results. Sample results are shown for wing planform, airfoil section, and structural sizing variables.

Gumbert, C. R.↗