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At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

From sequence to protein structure and conformational dynamics with artificial intelligence/machine learning

The 2024 Nobel Prize in Chemistry was awarded in part for de novo protein structure prediction using AlphaFold2, an artificial intelligence/machine learning (AI/ML) model trained on vast amounts of sequence and three-dimensional structure data. AlphaFold2 and related models, including RoseTTAFold and ESMFold, employ specialized neural network architectures driven by attention mechanisms to infer relationships between sequence and structure. At a fundamental level, these AI/ML models operate on the long-standing hypothesis that the structure of a protein is determined by its amino acid sequence. More recently, AlphaFold2 has been adapted for the prediction of multiple protein conformations by subsampling multiple sequence alignments. Herein, we provide an overview of the deterministic relationship between sequence and structure, which was hypothesized over half a century ago with profound implications for the biological sciences ever since. We postulate that protein conformational dynamics are also determined, at least in part, by amino acid sequence and that this relationship may be leveraged for construction of AI/ML models dedicated to predicting protein conformational ensembles. Accordingly, we describe a conceptual model architecture, which may be trained on sequence data in combination with conformationally sensitive structural information, coming primarily from nuclear magnetic resonance (NMR) spectroscopy. Notwithstanding certain limitations in this context, NMR offers abundant structural heterogeneity conducive to conformational ensemble prediction. As NMR and other data continue to accumulate, sequence-informed prediction of protein structural dynamics with AI/ML has the potential to emerge as a transformative capability across the biological sciences.

Artificial intelligence↗
DOE OSTI2023

Tetrahedral triple-Q magnetic ordering and large spontaneous Hall conductivity in the metallic triangular antiferromagnet Co 1/3 TaS 2

The triangular lattice antiferromagnet (TLAF) has been the standard paradigm of frustrated magnetism for several decades. The most common magnetic ordering in insulating TLAFs is the 120° structure. However, a new triple-Q chiral ordering can emerge in metallic TLAFs, representing the short wavelength limit of magnetic skyrmion crystals. We report the metallic TLAF Co 1 / 3 TaS 2 as the first example of tetrahedral triple-Q magnetic ordering with the associated topological Hall effect (non-zero σ xy (H = 0)). We also present a theoretical framework that describes the emergence of this magnetic ground state, which is further supported by the electronic structure measured by angle-resolved photoemission spectroscopy. Additionally, our measurements of the inelastic neutron scattering cross section are consistent with the calculated dynamical structure factor of the tetrahedral triple-Q state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Statistical inference of collision frequencies from x-ray Thomson scattering spectra

Thomson scattering spectra measure the response of plasma particles to incident radiation. In warm dense matter, which is opaque to visible light, x-ray Thomson scattering (XRTS) enables a detailed probe of the electron distribution and has been used as a diagnostic for electron temperature, density, and plasma ionization. In this work, we examine the sensitivities of inelastic XRTS signatures to modeling details, including the dynamic collision frequency and the electronic density of states. Applying verified Monte Carlo inversion methods to dynamic structure factors obtained from time-dependent density functional theory, we assess the utility of XRTS signals as a way to inform the dynamic collision frequency, especially its direct-current limit, which is directly related to the electrical conductivity.

Collision frequency↗
NASA NTRS1979

Crash simulation of composite and aluminum helicopter fuselages using a finite-element program

This paper describes a mathematical investigation of the crash-impact responses of an all-composite helicopter cockpit section incorporating an energy absorbing concept and one of conventional aluminum construction, using the Grumman DYCAST finite-element nonlinear structural dynamics computer program. The overall objective of this initial investigation was to explore the application of DYCAST to the design of future helicopter structures. The specific purposes are to assess the value of the finite-element code as a crashworthiness design analysis tool, and to compare the responses of the two fuselage sections. The results indicate that the finite-element simulation is a powerful analysis tool, providing sufficient detail to evaluate individual structural components, and that the crashworthiness of an all-composite cockpit section could be enhanced with energy-absorbing concepts

Winter, R.↗
NASA NTRS1988

Effects of model deficiencies on parameter estimation

Reliable structural dynamic models will be required as a basis for deriving the reduced-order plant models used in control systems for large space structures. Ground vibration testing and model verification will play an important role in the development of these models; however, fundamental differences between the space environment and earth environment, as well as variations in structural properties due to as-built conditions, will make on-orbit identification essential. The efficiency, and perhaps even the success, of on-orbit identification will depend on having a valid model of the structure. It is envisioned that the identification process will primarily involve parametric methods. Given a correct model, a variety of estimation algorithms may be used to estimate parameter values. This paper explores the effects of modeling errors and model deficiencies on parameter estimation by reviewing previous case histories. The effects depend at least to some extent on the estimation algorithm being used. Bayesian estimation was used in the case histories presented here. It is therefore conceivable that the behavior of an estimation algorithm might be useful in detecting and possibly even diagnosing deficiencies. In practice, the task is complicated by the presence of systematic errors in experimental procedures and data processing and in the use of the estimation procedures themselves.

Hasselman, T. K.↗
NASA NTRS2005

Review of NASA In-Space Propulsion Technology Program Inflatable Decelerator Investments

The NASA In-Space Propulsion Technology (ISPT) Program is managed by the NASA Headquarters Science Mission Directorate and is implemented by the Marshall Space Flight Center in Huntsville, Alabama. The ISPT objective is to fund development of promising in- space propulsion technologies that can decrease flight times, decrease cost, or increase delivered payload mass for future science missions. Before ISPT will invest in a technology, the Technology Readiness Level (TRL) of the concept must be estimated to be at TRL 3. A TRL 3 signifies that the technical community agrees that the feasibility of the concept has been proven through experiment or analysis. One of the highest priority technology investments for ISPT is Aerocapture. The aerocapture maneuver uses a planetary atmosphere to reduce or alter the speed of a vehicle allowing for quick, propellantless (or using very little propellant) orbit capture. The atmosphere is used as a brake, transferring the energy associated with the vehicle s high speed into thermal energy. The ISPT Aerocapture Technology Area (ATA) is currently investing in the development of advanced lightweight ablative thermal protection systems, high temperature composite structures, and heat-flux sensors for rigid aeroshells. The heritage of rigid aeroshells extends back to the Apollo era and this technology will most likely be used by the first generation aerocapture vehicle. As a second generation aerocapture technology, ISPT is investing in three inflatable aerodynamic decelerator concepts for planetary aerocapture. They are: trailing ballute (balloon-parachute), attached afterbody ballute, and an inflatable aeroshell. ISPT also leverages the NASA Small Business Innovative Research Program for additional inflatable decelerator technology development. In mid-2004 ISPT requested an independent review of the three inflatable decelerator technologies funded directly by ISPT to validate the TRL and to identify technology maturation concerns. An independent panel with expertise in advanced thin film materials, aerothermodynamics, trajectory design, and inflatable structures was convened to assess the ISPT investments. The panel considered all major technical subsystems including materials, aerothermodynamics, structural dynamics, packaging, and inflation systems. The panel assessed the overall technology readiness of inflatable decelerators to be a 3 and identified fluid-structure interaction, aeroheating, and structural adhesives to be of highest technical concern.

Richardson, Erin H.↗
NASA NTRS2016

Vibroacoustic Characterization of Corrugated-Core and Honeycomb-Core Sandwich Panels

The vibroacoustic characteristics of two candidate launch vehicle fairing structures, corrugated- core and honeycomb-core sandwich designs, were studied. The study of these structures has been motivated by recent risk reduction efforts focused on mitigating high noise levels within the payload bays of large launch vehicles during launch. The corrugated-core sandwich concept is of particular interest as a dual purpose structure due to its ability to harbor resonant noise control systems without appreciably adding mass or taking up additional volume. Specifically, modal information, wavelength dispersion, and damping were determined from a series of vibrometer measurements and subsequent analysis procedures carried out on two test panels. Numerical and analytical modeling techniques were also used to assess assumed material properties and to further illuminate underlying structural dynamic aspects. Results from the tests and analyses described herein may serve as a reference for additional vibroacoustic studies involving these or similar structures.

Allen, Albert↗
NASA NTRSDate not supplied

Multidisciplinary Design Optimization and Analysis of an Open Rotor Stage: Part 1

Successful design of open rotor propulsors requires effective analysis across multiple disciplines, including aerodynamics, acoustics, and structures. A viable design must not only be efficient but must also produce an acceptable level of noise and meet all static and dynamic structural requirements. For design and optimization, this is especially challenging because running high fidelity analyses is resource-intensive, and optimizing a design may require many thousands of cases to be analyzed. For this reason, the NASA team has applied design methodology that utilizes low-cost aerodynamic methods, machine learning models, and high-fidelity analyses when necessary. This includes standard two-dimensional methods such as throughflow analysis and quasi-3D blade-to-blade CFD, as well as some newly developed methods. Optimization using 3D CFD is necessary to maximize performance, and this is considered as well. All optimizations are carried out subject to structural constraints evaluated using finite element analysis. Doing this accurately requires a robust trunnion design, capable of pitching the blade between cruise and takeoff conditions while maintaining acceptable factor of safety. Hot to cold analysis must also be applied in order to correctly determine the as-manufactured shape. For acoustics, the unsteady pressures on the blade surfaces must be predicted, and this can be done either through full-annulus unsteady CFD or through a nonlinear harmonic method (NLH). NLH can run much faster, allowing some acoustic considerations to be made earlier in the design process. The design process is ongoing, and this presentation will review the current status and planned next steps. This part of the talk will focus on aerodynamic performance and be followed by a talk on structures and acoustics.

Design↗
NASA NTRS1990

Selection of component modes

Structural dynamic models of complex spacecraft are often assembled from a number of component models. In this paper, three methods for reducing the order of these component models are presented by selecting 'important' fixed interface component modes. These methods are applied to two component structures of the Space Station Freedom: a photovoltaic (PV) array and a solar dynamic collector. The reduced order models of these components retain a small fraction of the number of modes in the original models while accurately representing a set of outputs chosen by the user.

Blelloch, Paul A.↗
DOE OSTI2023

Atomic faulting induced exceptional cryogenic strain hardening in gradient cell–structured alloy

Coarse-grained materials are widely accepted to display the highest strain hardening and the best tensile ductility. We experimentally report an attractive strain hardening rate throughout the deformation stage at 77 kelvin in a stable single-phase alloy with gradient dislocation cells that even surpasses its coarse-grained counterparts. Contrary to conventional understanding, the exceptional strain hardening arises from a distinctive dynamic structural refinement mechanism facilitated by the emission and motion of massive multiorientational tiny stacking faults (planar defects), which are fundamentally distinct from the traditional linear dislocation–mediated deformation. In conclusion, the dominance of atomic-scale planar deformation faulting in plastic deformation introduces a different approach for strengthening and hardening metallic materials, offering promising properties and potential applications.

Gradient dislocation structure↗
NASA NTRS2018

Global Ecosystem Dynamics Investigation (GEDI) Structural Verification Unit (SVU) Vibration Test

This presentation describes the vibration test campaign of the Structural Verification Unit for the Global Ecosystem Dynamics Investigation (GEDI) mission The Structural Verification Unit test campaign served multiple purposes including the qualification of the instrument primary structure, verification of the structure's stiffness, Aperture Control Mechanism assembly level verification, and validation of the control approach for protoflight instrument vibration testing. Testing included three axes of sine burst, random, and sine vibration excitation. This test sequence required a high number of response instrumentation sensors that included tri-axial accelerometers and tri-axial force gauges. Multiple response limiting methods that included acceleration, force, and moment measurements were used to ensure the safety of the flight hardware. The lessons and specific test details learned on the structural verification unit test campaign will reduce test risks for the upcoming instrument-level vibration tests.

Structural Verification Unit↗
DOE OSTI2025

Resolving the dynamic correlated disorder in KTa 1- x Nb x O 3

Understanding the complex temporal and spatial correlations of ions in disordered perovskite oxides is critical to rationalize their functional properties. Here, in this study, we provide new insights into the longstanding controversy regarding the off-centering of transition metal ions in the archetypal ferroelectric alloy KTa 1-x Nb x O 3 (KTN). By mapping the full energy (E) and wavevector (Q) dependence of the dynamical structure factor S(Q, E) using neutron scattering, and rationalizing our observations with atomistic simulations leveraging machine learning, we fully resolve the static vs dynamic nature of diffuse scattering sheets, as well as their composition (x) and temperature dependence. Our first-principles simulations, extended with machine-learning molecular dynamics, reproduce both inelastic neutron spectra and diffuse features, and establish how dynamically-correlated transition metal off-centerings couple to phonons, unifying local and collective viewpoints. This study sheds new light into an exemplary ferroelectric systems and shows the importance of mapping the full S(Q, E) to reveal critical spatio-temporal correlations of atomic disorder from which functional properties emerge.

42 ENGINEERING↗
NASA NTRS1979

Modal testing with Asher's method using a Fourier analyzer and curve fitting

An unusual application of the method proposed by Asher (1958) for structural dynamic and modal testing is discussed. Asher's method has the capability, using the admittance matrix and multiple-shaker sinusoidal excitation, of separating structural modes having indefinitely close natural frequencies. The present application uses Asher's method in conjunction with a modern Fourier analyzer system but eliminates the necessity of exciting the test structure simultaneously with several shakers. Evaluation of this approach with numerically simulated data demonstrated its effectiveness; the parameters of two modes having almost identical natural frequencies were accurately identified. Laboratory evaluation of this approach was inconclusive because of poor experimental input data.

Gold, R. R.↗
NASA NTRS1985

Proceedings of the Workshop on Identification and Control of Flexible Space Structures, Volume 2

The results of a workshop on identification and control of flexible space structures held in San Diego, CA, July 4 to 6, 1984 are discussed. The main objectives of the workshop were to provide a forum to exchange ideas in exploring the most advanced modeling, estimation, identification and control methodologies to flexible space structures. The workshop responded to the rapidly growing interest within NASA in large space systems (space station, platforms, antennas, flight experiments) currently under design. Dynamic structural analysis, control theory, structural vibration and stability, and distributed parameter systems are discussed.

Rodriguez, G.↗
NASA NTRS1986

Space Station dynamic modeling, control and simulation

Dynamic disturbances of many orders of magnitude greater than those of conventional spacecraft will be routine for the Space Station. Accurate knowledge of inflight structural dynamics and disturbances will be lacking. System identification will reduce uncertainties. To deal with the remaining model errors and time-varying elements, adaptive control may be required. Dynamic models for two Space Station configurations are derived. A direct model reference adaptive control algorithm is synthesized and evaluated with respect to the station model parameter errors and plant dynamics truncations. Both the rigid body and the flexible modes are treated. Simulation results show that convergence of the adaptive algorithm can be achieved in 100 to about 300 seconds with reasonable performance even during Shuttle hard docking operations in which station mass and inertia are instantaneously changed by more than 100 percent.

Ih, C.-H. C.↗
NASA NTRS1989

Model reduction and control of flexible structures using Krylov subspaces

Krylov vectors and the concept of parameter-matching are combined to develop a model reduction algorithm for a damped structural dynamics system. The reduced-order model obtained matches a certain number of low-frequency moments of the full-order system. The major application of the present method is to the control of flexible structures. It is shown that, in the control of flexible structures, there generally exist three types of control energy spillover, namely, the control spillover, the observation spillover, and dynamic spillover. The formulation based on Krylov subspaces can eliminate the control and the observation spillover, while leaving only the dynamic spillover to be considered. Two examples are used to illustrate the efficacy of the Krylov method.

Craig, Roy R., Jr.↗
NASA NTRS1992

Multidisciplinary optimization of a controlled space structure using 150 design variables

A general optimization-based method for the design of large space platforms through integration of the disciplines of structural dynamics and control is presented. The method uses the global sensitivity equations approach and is especially appropriate for preliminary design problems in which the structural and control analyses are tightly coupled. The method is capable of coordinating general purpose structural analysis, multivariable control, and optimization codes, and thus, can be adapted to a variety of controls-structures integrated design projects. The method is used to minimize the total weight of a space platform while maintaining a specified vibration decay rate after slewing maneuvers.

James, Benjamin B.↗
NASA NTRS2007

Build-Up Approach to Updating the Mock Quiet Spike Beam Model

When a new aircraft is designed or a modification is done to an existing aircraft, the aeroelastic properties of the aircraft should be examined to ensure the aircraft is flight worthy. Evaluating the aeroelastic properties of a new or modified aircraft can include performing a variety of analyses, such as modal and flutter analyses. In order to produce accurate results from these analyses, it is imperative to work with finite element models (FEM) that have been validated by or correlated to ground vibration test (GVT) data, Updating an analytical model using measured data is a challenge in the area of structural dynamics. The analytical model update process encompasses a series of optimizations that match analytical frequencies and mode shapes to the measured modal characteristics of structure. In the past, the method used to update a model to test data was "trial and error." This is an inefficient method - running a modal analysis, comparing the analytical results to the GVT data, manually modifying one or more structural parameters (mass, CG, inertia, area, etc.), rerunning the analysis, and comparing the new analytical modal characteristics to the GVT modal data. If the match is close enough (close enough defined by analyst's updating requirements), then the updating process is completed. If the match does not meet updating-requirements, then the parameters are changed again and the process is repeated. Clearly, this manual optimization process is highly inefficient for large FEM's and/or a large number of structural parameters. NASA Dryden Flight Research Center (DFRC) has developed, in-house, a Mode Matching Code that automates the above-mentioned optimization process, DFRC's in-house Mode Matching Code reads mode shapes and frequencies acquired from GVT to create the target model. It also reads the current analytical model, as we11 as the design variables and their upper and lower limits. It performs a modal analysis on this model and modifies it to create an updated model that has similar mode shapes and frequencies as those of the target model. The Mode Matching Code output frequencies and modal assurance criteria (MAC) values that allow for the quantified comparison of the updated model versus the target model. A recent application of this code is the F453 supersonic flight testing platform, NASA DFRC possesses a modified F-15B that is used as a test bed aircraft for supersonic flight experiments. Traditionally, the finite element model of the test article is generated. A GVT is done on the test article ta validate and update its FEM. This FEM is then mated to the F-15B model, which was correlated to GVT data in fall of 2004, A GVT is conducted with the test article mated to the aircraft, and this mated F-15B/ test article FEM is correlated to this final GVT.

Herrera, Claudia Y.↗