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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ZMPY3D: accelerating protein structure volume analysis through vectorized 3D Zernike moments and Python-based GPU integration

Abstract Motivation Volumetric 3D object analyses are being applied in research fields such as structural bioinformatics, biophysics, and structural biology, with potential integration of artificial intelligence/machine learning (AI/ML) techniques. One such method, 3D Zernike moments, has proven valuable in analyzing protein structures (e.g., protein fold classification, protein–protein interaction analysis, and molecular dynamics simulations). Their compactness and efficiency make them amenable to large-scale analyses. Established methods for deriving 3D Zernike moments, however, can be inefficient, particularly when higher order terms are required, hindering broader applications. As the volume of experimental and computationally-predicted protein structure information continues to increase, structural biology has become a “big data” science requiring more efficient analysis tools. Results This application note presents a Python-based software package, ZMPY3D, to accelerate computation of 3D Zernike moments by vectorizing the mathematical formulae and using graphical processing units (GPUs). The package offers popular GPU-supported libraries such as CuPy and TensorFlow together with NumPy implementations, aiming to improve computational efficiency, adaptability, and flexibility in future algorithm development. The ZMPY3D package can be installed via PyPI, and the source code is available from GitHub. Volumetric-based protein 3D structural similarity scores and transform matrix of superposition functionalities have both been implemented, creating a powerful computational tool that will allow the research community to amalgamate 3D Zernike moments with existing AI/ML tools, to advance research and education in protein structure bioinformatics. Availability and implementation ZMPY3D, implemented in Python, is available on GitHub (https://github.com/tawssie/ZMPY3D) and PyPI, released under the GPL License.

Lai, Jhih-Siang (ORCID:0000000156775890)↗
DOE OSTI2022

Liquid and Glass Phases of an Alkylguanidinium Sulfonate Hydrogen-Bonded Organic Framework

Glassy phases of framework materials feature unique and tunable properties that are advantageous for gas separation membranes, solid electrolytes, and phase-change memory applications. However, the structural and chemical diversity of porous frameworks that can be liquified and quenched into a glass has been limited by thermal decomposition at-or below-the high temperatures required to induce a melting transition. Utilizing a desymmetrization strategy, in this work we report a new guanidinium organosulfonate hydrogen-bonded organic framework (HOF) that melts and vitrifies below 100 °C. In this low-temperature regime, non-covalent interactions between guest molecules and the porous framework become a dominant contributor to the overall stability of the structure, resulting in unusual phase behavior such as guest dependent melting, glass, and recrystallization transitions. Through molecular dynamics simulations and pair distribution function analysis, we show that the local structure of the amorphous liquid and glass phase resembles that of the parent crystalline framework. Access to molten phases of framework materials at moderate temperatures should permit the use of more thermally sensitive functional groups and enhance the structural control and tunability that can be realized in network-forming glasses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1996

User's Guide for MSAP2D: A Program for Unsteady Aerodynamic and Aeroelastic (Flutter and Forced Response) Analysis of Multistage Compressors and Turbines

This guide describes the input data required for using MSAP2D (Multi Stage Aeroelastic analysis Program - Two Dimensional) computer code. MSAP2D can be used for steady, unsteady aerodynamic, and aeroelastic (flutter and forced response) analysis of bladed disks arranged in multiple blade rows such as those found in compressors, turbines, counter rotating propellers or propfans. The code can also be run for single blade row. MSAP2D code is an extension of the original NPHASE code for multiblade row aerodynamic and aeroelastic analysis. Euler equations are used to obtain aerodynamic forces. The structural dynamic equations are written for a rigid typical section undergoing pitching (torsion) and plunging (bending) motion. The aeroelastic equations are solved in time domain. For single blade row analysis, frequency domain analysis is also provided to obtain unsteady aerodynamic coefficients required in an eigen analysis for flutter. In this manual, sample input and output are provided for a single blade row example, two blade row example with equal and unequal number of blades in the blade rows.

Reddy, T. S. R.↗
NASA NTRS1992

Compressibility effects on dynamic stall of airfoils undergoing rapid transient pitching motion

The research was carried out in the Compressible Dynamic Stall Facility, CDSF, at the Fluid Mechanics Laboratory (FML) of NASA Ames Research Center. The facility can produce realistic nondimensional pitch rates experienced by fighter aircraft, which on model scale could be as high as 3600/sec. Nonintrusive optical techniques were used for the measurements. The highlight of the effort was the development of a new real time interferometry method known as Point Diffraction Interferometry - PDI, for use in unsteady separated flows. This can yield instantaneous flow density information (and hence pressure distributions in isentropic flows) over the airfoil. A key finding is that the dynamic stall vortex forms just as the airfoil leading edge separation bubble opens-up. A major result is the observation and quantification of multiple shocks over the airfoil near the leading edge. A quantitative analysis of the PDI images shows that pitching airfoils produce larger suction peaks than steady airfoils at the same Mach number prior to stall. The peak suction level reached just before stall develops is the same at all unsteady rates and decreases with increase in Mach number. The suction is lost once the dynamic stall vortex or vortical structure begins to convect. Based on the knowledge gained from this preliminary analysis of the data, efforts to control dynamic stall were initiated. The focus of this work was to arrive at a dynamically changing leading edge shape that produces only 'acceptable' airfoil pressure distributions over a large angle of attack range.

Chandrasekhara, M. S.↗
DOE OSTI2021

Toho-1 β-lactamase: backbone chemical shift assignments and changes in dynamics upon binding with avibactam

Backbone chemical shift assignments for the Toho-1 β-lactamase (263 amino acids, 28.9 kDa) are reported based on triple resonance solution-state NMR experiments performed on a uniformly 2 H, 13 C, 15 N-labeled sample. These assignments allow for subsequent site-specific characterization at the chemical, structural, and dynamical levels. At the chemical level, titration with the non-β-lactam β-lactamase inhibitor avibactam is found to give chemical shift perturbations indicative of tight covalent binding that allow for mapping of the inhibitor binding site. At the structural level, protein secondary structure is predicted based on the backbone chemical shifts and protein residue sequence using TALOS-N and found to agree well with structural characterization from X-ray crystallography. At the dynamical level, model-free analysis of 15 N relaxation data at a single field of 16.4 T reveals well-ordered structures for the ligand-free and avibactam-bound enzymes with generalized order parameters of ~0.85. Complementary relaxation dispersion experiments indicate that there is an escalation in motions on the millisecond timescale in the vicinity of the active site upon substrate binding. The combination of high rigidity on short timescales and active site flexibility on longer timescales is consistent with hypotheses for achieving both high catalytic efficiency and broad substrate specificity: the induced active site dynamics allows variously sized substrates to be accommodated and increases the probability that the optimal conformation for catalysis will be sampled.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Progressive Damage and Failure Analysis of Bonded Composite Joints at High Energy Dynamic Impacts

Both wing and fuselage structures utilize bonded composite joints for structural efficiency in modern commercial and military aircraft. To ensure compliance with certification requirements mechanical fasteners are typically used as a failsafe mechanism for appropriate strength in the event of complete stiffener disbond. However, the use of fasteners decreases the structural efficiency of the structure by adding weight. This establishes the requirement to better exploit the efficiency of bonded structures and fully understand the failure behavior of adhesively bonded composite structures, particularly when subjected to elevated loading rates due to high energy dynamic impacts (HEDI). For this reason, the NASA Advanced Composite Consortium (ACC) HEDI team developed an experimentation and numerical modeling program for high rate loading of composite joints. In the present work, the response of adhesively bonded composite joints subjected to elevated loading rates is studied numerically and validated against experimental results. Due to dynamic considerations of experiments, the idea of wedge insert was extended to use with Split Hopkinson Pressure Bar (SHPB) testing techniques. Mode-I and Mode-II test configurations were simulated to evaluate the capability of two continuum damage material (CDM) models in LS-DYNA, namely MAT162 and MAT261. Three different levels of fidelity were considered to investigate the level of detail required to numerically predict the failure behavior and the results from high fidelity analysis are presented.

MAT261↗
DOE OSTI2022

Structure of maize BZR1-type β-amylase BAM8 provides new insights into its noncatalytic adaptation

Plant β-amylase (BAM) proteins play an essential role in growth, development, stress response, and hormone regulation. Despite their typical (β/α) 8 barrel structure as active catalysts in starch breakdown, catalytically inactive BAMs are implicated in diverse yet elusive functions in plants. Further, the noncatalytic BAM7/8 contain N-terminal BZR1 domains and were shown to be involved in the regulation of brassinosteroid signaling and possibly serve as sensors of yet an uncharacterized metabolic signal. While the structures of several catalytically active BAMs have been reported, structural characterization of the catalytically inactive BZR1-type BAMs remain unknown. Here, we determine the crystal structure of β-amylase domain of Zea mays BAM8/BES1/BZR1-5 and provide comprehensive insights into its noncatalytic adaptation. Using structural-guided comparison combined with biochemical analysis and molecular dynamics simulations, we revealed conformational changes in multiple distinct highly conserved regions resulting in rearrangement of the binding pocket. Altogether, this study adds a new layer of understanding to starch breakdown mechanism and elucidates the acquired adjustments of noncatalytic BZR1-type BAMs as putative regulatory domains and/or metabolic sensors in plants.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1989

A NASTRAN DMAP alter for linear buckling analysis under dynamic loading

A modification to the NASTRAN solution sequence for transient analysis with direct time integration (COSMIC NASTRAN rigid format 9) was developed and incorporated into a DMAP alter. This DMAP alter calculates the buckling stability of a dynamically loaded structure, and is used to predict the onset of structural buckling under stress-wave loading conditions. The modified solution sequence incorporates the linear buckling analysis capability (rigid format 5) of NASTRAN into the existing Transient solution rigid format in such a way as to provide a time dependent eigensolution which is used to assess the buckling stability of the structure as it responds to the impulsive load. As a demonstration of the validity of this modified solution procedure, the dynamic buckling of a prismatic bar subjected to an impulsive longitudinal compression is analyzed and compared to the known theoretical solution. In addition, a dynamic buckling analysis is performed for the analytically less tractable problem of the localized dynamic buckling of an initially flawed composite laminate under transverse impact loading. The addition of this DMAP alter to the transient solution sequence in NASTRAN facilitates the computational prediction of both the time at which the onset of dynamic buckling occurs in an impulsively loaded structure, and the dynamic buckling mode shapes of that structure.

Aiello, Robert A.↗
NASA NTRS1990

Establishment of a strain analysis capability using photoelastic coatings

In accordance with the Research Plan prepared at the beginning of the Fellowship Program, the summer activities consisted of: training the personnel of the Structural Test Division of the Structures and Dynamics Laboratory in the theory and practice of strain analysis using photoelastic coatings; and performing strain analysis using photoelastic coatings on appropriate test articles. In support of these activities, the following actions were taken: (1) equipment and supplies necessary for strain analysis using photoelastic coatings were specified, purchased, and checked out; (2) four engineers were trained in the theory and practice of strain analysis using photoelastic coatings; (3) four technicians were trained in the practice of preparing and applying photoelastic coatings to both curved and flat surfaces; (4) in addition to the final program seminar, three seminars on the fundamentals and use of photoelastic coatings were presented to a total of 43 members of the various laboratories at MSFC; (5) a photoelastic coating was applied to and used in a test of a thrust vector control corner section; (6) to further assist the engineers with the use and understanding of photoelastic coatings, fifteen journal articles were located and copied, and camera settings for photographic fringe patterns were determined and recorded; and (7) two proposals for providing technical assistance in strain analysis at MSFC and testing of selected components/assemblies at the University of Alabama in Tuscaloosa were written for submission to NASA.

Gambrell, Samuel C., Jr.↗
NASA NTRS2008

Structural Model Tuning Capability in an Object-Oriented Multidisciplinary Design, Analysis, and Optimization Tool

Updating the finite element model using measured data is a challenging problem in the area of structural dynamics. The model updating process requires not only satisfactory correlations between analytical and experimental results, but also the retention of dynamic properties of structures. Accurate rigid body dynamics are important for flight control system design and aeroelastic trim analysis. Minimizing the difference between analytical and experimental results is a type of optimization problem. In this research, a multidisciplinary design, analysis, and optimization [MDAO] tool is introduced to optimize the objective function and constraints such that the mass properties, the natural frequencies, and the mode shapes are matched to the target data as well as the mass matrix being orthogonalized.

Lung, Shun-fat↗
NASA NTRS2008

Structural Model Tuning Capability in an Object-Oriented Multidisciplinary Design, Analysis, and Optimization Tool

Updating the finite element model using measured data is a challenging problem in the area of structural dynamics. The model updating process requires not only satisfactory correlations between analytical and experimental results, but also the retention of dynamic properties of structures. Accurate rigid body dynamics are important for flight control system design and aeroelastic trim analysis. Minimizing the difference between analytical and experimental results is a type of optimization problem. In this research, a multidisciplinary design, analysis, and optimization (MDAO) tool is introduced to optimize the objective function and constraints such that the mass properties, the natural frequencies, and the mode shapes are matched to the target data as well as the mass matrix being orthogonalized.

Lung, Shun-fat↗
NASA NTRS2017

Sensitivity Analysis of Multidisciplinary Rotorcraft Simulations

A multidisciplinary sensitivity analysis of rotorcraft simulations involving tightly coupled high-fidelity computational fluid dynamics and comprehensive analysis solvers is presented and evaluated. An unstructured sensitivity-enabled Navier-Stokes solver, FUN3D, and a nonlinear flexible multibody dynamics solver, DYMORE, are coupled to predict the aerodynamic loads and structural responses of helicopter rotor blades. A discretely-consistent adjoint-based sensitivity analysis available in FUN3D provides sensitivities arising from unsteady turbulent flows and unstructured dynamic overset meshes, while a complex-variable approach is used to compute DYMORE 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. Numerical results verify accuracy of the FUN3D/DYMORE system by conducting simulations for a benchmark rotorcraft test model and comparing solutions with established analyses and experimental data. Complex-variable implementation of sensitivity analysis of DYMORE and the coupled FUN3D/DYMORE system is verified by comparing with real-valued analysis and sensitivities. Correctness of adjoint formulations for FUN3D/DYMORE interfaces is verified by comparing adjoint-based and complex-variable sensitivities. Finally, sensitivities of the lift and drag functions obtained by complex-variable FUN3D/DYMORE simulations are compared with sensitivities computed by the multidisciplinary sensitivity analysis, which couples adjoint-based flow and grid sensitivities of FUN3D and FUN3D/DYMORE interfaces with complex-variable sensitivities of DYMORE structural responses.

Wang, Li↗
NASA NTRS2006

Integrated Modeling of Advanced Opto-Mechanical Systems

The design of optical hardware for space applications is particularly challenging when developing high performance, novel systems that have no precedent. Integrated modeling and analysis of such opto-mechanical systems seeks to describe the end-to-end performance of the hardware using mission-relevant metrics. This multidisciplinary analysis might start with thermal disturbances from observation maneuvers, compute the system temperatures, compute the distorted positions and shapes of the hardware and compute the resulting optical performance. Dynamic disturbances such as reaction wheel imbalance or inertia imbalance of optical delay lines might be applied to a structural dynamic model and used in a guidance and control analysis. Mission-relevant science metrics might include wavefront quality, pointing error or imaging stability. Assembling a tool chain that can be both nimble and effective when scaled to the high fidelity models of detail design has been challenging. An integrated thermal, mechanical and optical analysis capability suitable for detail design has been developed and verified through experimental measurement. This capability was used in the design of flight-like breadboard hardware and development of a test apparatus that established both the level of performance of the hardware and the validity of the analysis. The analysis includes prediction of the thermal environment of the test chamber, detailed temperature distributions on the breadboard hardware, fine scale deformations of the optical elements, and computation of the wavefront quality using geometric optics. A battery of tests were conducted to assess the experiment data acquisition, measurement and control system and to establish the performance of the hardware design and accuracy of the integrated modeling. Thermal loads that represent operational observing maneuvers were imposed and the hardware optical performance was measured and compared to analytical predictions.

optomechanical analysis↗
DOE OSTI2024

Exploring poly-crystallization in semiconductors through assumption-less growth simulations: CdTe/CdS case study

Crystal growth is a complex process with far-reaching implications for high-performance materials across various fields. Recent advancements in structural analysis methods such as polyhedral template matching, which allows semiconductor-specific analysis, coupled with simulation technology, have enabled the comprehensive study of crystallization dynamics in semiconductors. However, the exploration of polycrystalline semiconductors created with minimal external intervention of the crystallization processes is relatively uncharted in comparison with metals. In this study, we employ molecular dynamics to simulate the growth of polycrystalline CdTe/CdS with the assumptions of classical mechanics, a Stillinger–Weber potential, an amorphous substrate, and common vapor growth conditions to allow the polycrystalline structures to evolve naturally. Post-simulation, we identify and analyze impactful structures and events, comparing them to theory and experiment to gain insight into various modes of crystallization dynamics. Two research questions guided the study: (1) How realistic are assumption-less simulated polycrystalline semiconductor structures? (2) To what extent can the approach provide insight into crystallization? The simulations, performed with minimal external control, yield polycrystalline structures mirroring experimental findings. The analysis reveals key crystallization insights, such as the role of amorphous atoms in the transition from nucleation to grain growth and the transformative impact of single events, such as dislocations, on crystallization dynamics. The method paves the way for reproducing and analyzing realistic polycrystalline semiconductor structures with minimal simulation assumptions across various growth modes.

Abdullah, Sharmin↗
NASA NTRS2008

Initial Assessment of the Ares I-X Launch Vehicle Upper Stage to Vibroacoustic Flight Environments

The Ares I launch vehicle will be NASA s first new launch vehicle since 1981. Currently in design, it will replace the Space Shuttle in taking astronauts to the International Space Station, and will eventually play a major role in humankind s return to the Moon and eventually to Mars. Prior to any manned flight of this vehicle, unmanned test readiness flights will be flown. The first of these readiness flights, named Ares I-X, is scheduled to be launched in April 2009. The NASA Glenn Research Center is responsible for the design, manufacture, test and analysis of the Ares I-X upper stage simulator (USS) element. As part of the design effort, the structural dynamic response of the Ares I-X launch vehicle to its vibroacoustic flight environments must be analyzed. The launch vehicle will be exposed to extremely high acoustic pressures during its lift-off and aerodynamic stages of flight. This in turn will cause high levels of random vibration on the vehicle's outer surface that will be transmitted to its interior. Critical flight equipment, such as its avionics and flight guidance components are susceptible to damage from this excitation. This study addresses the modelling, analysis and predictions from examining the structural dynamic response of the Ares I-X upper stage to its vibroacoustic excitations. A statistical energy analysis (SEA) model was used to predict the high frequency response of the vehicle at locations of interest. Key to this study was the definition of the excitation fields corresponding to lift off acoustics and the unsteady aerodynamic pressure fluctuations during flight. The predicted results will be used by the Ares I-X Project to verify the flight qualification status of the Ares I-X upper stage components.

Larko, Jeffrey M.↗
NASA NTRS1992

The free and forced vibrations of structures using the finite dynamic element method

In addition to an extensive review of the literature on exact and corrective displacement based methods of vibration analysis, a few theorems are proven concerning the various structural matrices involved in such analyses. In particular, the consistent mass matrix and the quasi-static mass matrix are shown to be equivalent, in the sense that the terms in their respective Taylor expansions are proportional to one another, and that they both lead to the same dynamic stiffness matrix when used with the appropriate stiffness matrix.

Fergusson, Neil J.↗
NASA NTRS1984

STARS: A general-purpose finite element computer program for analysis of engineering structures

STARS (Structural Analysis Routines) is primarily an interactive, graphics-oriented, finite-element computer program for analyzing the static, stability, free vibration, and dynamic responses of damped and undamped structures, including rotating systems. The element library consists of one-dimensional (1-D) line elements, two-dimensional (2-D) triangular and quadrilateral shell elements, and three-dimensional (3-D) tetrahedral and hexahedral solid elements. These elements enable the solution of structural problems that include truss, beam, space frame, plane, plate, shell, and solid structures, or any combination thereof. Zero, finite, and interdependent deflection boundary conditions can be implemented by the program. The associated dynamic response analysis capability provides for initial deformation and velocity inputs, whereas the transient excitation may be either forces or accelerations. An effective in-core or out-of-core solution strategy is automatically employed by the program, depending on the size of the problem. Data input may be at random within a data set, and the program offers certain automatic data-generation features. Input data are formatted as an optimal combination of free and fixed formats. Interactive graphics capabilities enable convenient display of nodal deformations, mode shapes, and element stresses.

Gupta, K. K.↗