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At least 1,711 records · Page 95

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Coupling to short linear motifs creates versatile PME-1 activities in PP2A holoenzyme demethylation and inhibition

Protein phosphatase 2A (PP2A) holoenzymes target broad substrates by recognizing short motifs via regulatory subunits. PP2A methylesterase 1 (PME-1) is a cancer-promoting enzyme and undergoes methylesterase activation upon binding to the PP2A core enzyme. Here, we showed that PME-1 readily demethylates different families of PP2A holoenzymes and blocks substrate recognition in vitro. The high-resolution cryoelectron microscopy structure of a PP2A-B56 holoenzyme–PME-1 complex reveals that PME-1 disordered regions, including a substrate-mimicking motif, tether to the B56 regulatory subunit at remote sites. They occupy the holoenzyme substrate-binding groove and allow large structural shifts in both holoenzyme and PME-1 to enable multipartite contacts at structured cores to activate the methylesterase. B56 interface mutations selectively block PME-1 activity toward PP2A-B56 holoenzymes and affect the methylation of a fraction of total cellular PP2A. The B56 interface mutations allow us to uncover B56-specific PME-1 functions in p53 signaling. Our studies reveal multiple mechanisms of PME-1 in suppressing holoenzyme functions and versatile PME-1 activities derived from coupling substrate-mimicking motifs to dynamic structured cores.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1991

The NASA/industry design analysis methods for vibrations (DAMVIBS) program: Accomplishments and contributions

A NASA Langley-sponsored rotorcraft structural dynamics program, known as Design Analysis Methods for VIBrationS (DAMVIBS), has been under development since 1984. The objective of this program was to establish the technology base needed by the industry to develop an advanced finite-element-based dynamics design analysis capability for vibrations. Under the program, teams from the four major helicopter manufacturers have formed finite-element models, conducted ground vibration tests, made test/analysis comparisons of both metal and composite airframes, performed 'difficult components' studies on airframes to identify components which need more complete finite-element representation for improved correlation, and evaluated industry codes for computing coupled rotor-airframe vibrations. Studies aimed at establishing the role that structural optimization can play in airframe vibrations design work have also been initiated. Five government/industry meetings were held in connection with these activities during the course of the program. Because the DAMVIBS Program is coming to an end, the fifth meeting included a brief assessment of the program and its benefits to the industry.

Kvaternik, Raymond G.↗

NASA NTRS1991

The NASA/industry design analysis methods for vibrations (DAMVIBS) program - Accomplishments and contributions

Kvaternik, Raymond G.↗

DOE OSTI2026

Spatial Mapping of Valence Excited-State Landscapes Using Time-Resolved Shake-Down Spectroscopy

Time-resolved X-ray photoelectron spectroscopy (XPS) is used to track the photodissociation dynamics of 2-iodothiophene following 262 nm excitation. The transient XPS features include both direct ionization of the initially populated excited states and pronounced satellite peaks arising from shake-down processes. While the direct ionization signals exhibit only minimal energy shifts during C−I bond cleavage, the shake-down transitions undergo a substantial, 5 eV, shift over the reaction coordinate. By correlating these shifts with simulated C−I bond lengths, a direct structural mapping is established that reveals the exceptional sensitivity of shake-down channels to molecular geometry. These results demonstrate that shake-down transitions provide a new and powerful probe of ultrafast structural dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Wave models for turbulent free shear flows

New predictive closure models for turbulent free shear flows are presented. They are based on an instability wave description of the dominant large scale structures in these flows using a quasi-linear theory. Three model were developed to study the structural dynamics of turbulent motions of different scales in free shear flows. The local characteristics of the large scale motions are described using linear theory. Their amplitude is determined from an energy integral analysis. The models were applied to the study of an incompressible free mixing layer. In all cases, predictions are made for the development of the mean flow field. In the last model, predictions of the time dependent motion of the large scale structure of the mixing region are made. The predictions show good agreement with experimental observations.

Liou, W. W.↗

NASA NTRS2001

CM-2 Environmental / Modal Testing of Spacehab Racks

Combined environmental/modal vibration testing has been implemented at the NASA Glenn Research Center's Structural Dynamics Laboratory. The benefits of combined vibration testing are that it facilitates test article modal characterization and vibration qualification testing. The Combustion Module-2 (CM-2) is a space experiment that launches on Shuttle mission STS 107 in the SPACEHAB Research Double Module. The CM-2 flight hardware is integrated into a SPACEHAB single and double rack. CM-2 rack level combined vibration testing was recently completed on a shaker table to characterize the structure's modal response and verify the random vibration response. Control accelerometers and limit force gauges, located between the fixture and rack interface, were used to verify the input excitation. Results of the testing were used to verify the loads and environments for flight on the Shuttle.

McNelis, Mark E.↗

NASA NTRS1986

System impacts of solar dynamic and growth power systems on space station

Concepts for the 1990's space station envision an initial operational capability with electrical power output requirements of approximately 75 kW and growth power requirements in the range of 300 kW over a period of a few years. Photovoltaic and solar dynamic power generation techniques are contenders for supplying this power to the space station. A study was performed to identify growth power subsystem impacts on other space station subsystems. Subsystem interactions that might suggest early design changes for the space station were emphasized. Quantitative analyses of the effects of power subsystem mass and projected area on space station controllability and reboost requirements were conducted for a range of growth station configurations. Impacts on space station structural dynamics as a function of power subsystem growth were also considered.

Farmer, J. T.↗

NASA NTRS1988

On-orbit parametric identification methodology

On-orbit system identification (ID) of large space systems is essential for various reasons. For example, the complex composite structure of such systems cannot be ground-tested; their structural dynamic characteristics must be known accurately in order to accomplish active control. Furthermore, such capability can be used to characterize/identify various disturbances. The identification process is consisted of four principal elements: (1) modeling, (2) the estimation algorithm, (3) input system, and (4) measurement system. These elements are highly correlated and all togerher determine the success of the identification problem. Accurate modeling of large space systems is the most important element of the identification process. Large flexible structures are non-linear and infinite dimensional systems with highly coupled parameters and low frequency packed modes. In addition, these systems are subject to stochastic and time-varying disturbances, they have structural parameters which can vary due to on-orbit assembly deployment, and operations. These systems are generally; however, represented by constant coefficient, finite order differential equations. The non-linearities, coupling and noise effects are also often neglected. Moreover, identification experiment designs which lead to highly complex optimization problems usually require the simultaneous choice of ID algorithm, sensor, and actuator type and placement. On-orbit bandwidth and power restrictions on excitation, limited data window, and restrictions on sensor/actuator type, placement and number, has led to practical questions of implementations.

Hadaegh, Fred Y.↗

NASA NTRS1996

ASTROP2 Users Manual: A Program for Aeroelastic Stability Analysis of Propfans

This manual describes the input data required for using the second version of the ASTROP2 (Aeroelastic STability and Response Of Propulsion systems - 2 dimensional analysis) computer code. In ASTROP2, version 2.0, the program is divided into two modules: 2DSTRIP, which calculates the structural dynamic information; and 2DASTROP, which calculates the unsteady aerodynamic force coefficients from which the aeroelastic stability can be determined. In the original version of ASTROP2, these two aspects were performed in a single program. The improvements to version 2.0 include an option to account for counter rotation, improved numerical integration, accommodation for non-uniform inflow distribution, and an iterative scheme to flutter frequency convergence. ASTROP2 can be used for flutter analysis of multi-bladed structures such as those found in compressors, turbines, counter rotating propellers or propfans. The analysis combines a two-dimensional, unsteady cascade aerodynamics model and a three dimensional, normal mode structural model using strip theory. The flutter analysis is formulated in the frequency domain resulting in an eigenvalue determinant. The flutter frequency and damping can be inferred from the eigenvalues.

Reddy, T. S. R.↗

NASA NTRS2001

CM-2 Environmental/Modal Testing of SPACEHAB Racks

Combined environmental/modal vibration testing has been implemented at the NASA Glenn Research Center's Structural Dynamics Laboratory. The benefits of combined vibration testing are that it facilitates test article modal characterization and vibration qualification testing. The Combustion Module-2 (CM-2) is a space experiment that will launch on shuttle mission STS-107 in the SPACEHAB Research Double Module. The CM-2 flight hardware is integrated into a SPACEHAB single and double rack. CM-2 rack-level combined vibration testing was recently completed on a shaker table to characterize the structure's modal response and verify the random vibration response. Control accelerometers and limit force gauges, located between the fixture and rack interface, were used to verify the input excitation. Results of the testing were used to verify the loads and environments for flight on the shuttles.

McNelis, Mark E.↗

DOE OSTI2022

Extremely Slow Diffusion of Gold Nanoparticles under Confinement in Mesoporous Silica

Here, we report an X-ray photon correlation spectroscopy (XPCS) study of the mobility of colloidal gold nanoparticles with a diameter of approximately 4 nm in glycerol under confinement within the channels of SBA-15 mesoporous silica with pore diameters of approximately 6 and 12 nm. The XPCS correlation functions result from an effective heterodyne signal due to the mixing of the coherent scattering from the nanoparticles and the mesoporous silica. Over the range of wave vectors and hence length scales probed, the nanoparticle dynamics are well described by one-dimensional diffusion. The nanoparticle diffusivity varies with temperature in a manner expected based on the temperature-dependent viscosity of glycerol; however, the magnitudes of the diffusion coefficients are several orders of magnitude smaller than those of the nanoparticles in bulk glycerol. We consider mechanisms that might contribute to this reduction in diffusivity including enhancement in hydrodynamic drag under confinement, effects of nanoparticle adsorption to the pore walls, and slowing structural dynamics in glycerol due to the combination of the nanometer-scale confinement and the presence of the nanoparticles.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Demonstration and performance testing of extreme-resolution simulations with static meshes on Summit (CPU & GPU) for a parked-turbine configuration and an actuator-line (mid-fidelity model) wind farm configuration (ECP-Q4 FY2020 Milestone Report)

The goal of the ExaWind project is to enable predictive simulations of wind farms comprised of many megawatt-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary physics codes in the ExaWind simulation environment are Nalu-Wind, an unstructured-grid solver for the acoustically incompressible Navier-Stokes equations, AMR-Wind, a block-structured-grid solver with adaptive mesh refinement capabilities, and OpenFAST, a wind-turbine structural dynamics solver. The Nalu-Wind model consists of the mass-continuity Poisson-type equation for pressure and Helmholtz-type equations for transport of momentum and other scalars. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as reinitialization of matrices and recomputation of preconditioners is required at every time step. The choice of overset-mesh methodology to model the moving and non-moving parts of the computational domain introduces constraint equations in the elliptic pressure-Poisson solver. The presence of constraints greatly affects the performance of algebraic multigrid preconditioners.

17 WIND ENERGY↗

NASA NTRS1988

Nonlinear modeling, identification and estimation of slew induced structural deformation

This proposal discusses a new nonlinear, nonparametric method for off-line modeling and on-line estimation of the deformation of a flexible structure undergoing rapid retargeting maneuvers. In these circumstances, the structural stiffness and damping coefficients depend on the angular acceleration omega(dot), the angular rate omega, and the square of the angular rate omega. In the single axis case, the excitation of the structure is represented by the vector u(exp T) = (omega(dot), omega(exp 2), 2(omega)), to which the structural dynamics responds as a 'bilinear' (i.e., parametrically excited) system. A similar technique for multiaxial rotations yields a bilinear model with respect to matrix valued excitations. Three methods of estimation and modeling are described in this proposal to achieve deformation state determination: (1) a method based on a feedback linearized procedure which gives an estimate of the state by means of observers installed in the deformable body; (2) off-line modeling of the deformation state of the structure by means of topological interpolators; and (3) an on-line structural state estimation method based on a combination of the two previous techniques.

Dwyer, Thomas A., III↗

DOE OSTI2025

Excited State Covalency, Dynamics, and Photochemistry of Square Planar Ni-Thiolate Complexes Revealed by Ultrafast X-ray Absorption

Highly covalent Ni bis(dithiolene) and related complexes provide an ideal platform for investigating the effects of metal–ligand orbital hybridization on excited state character and dynamics. In particular, we focus on the ligand field excited states that dominate the photophysics of first-row transition metal complexes. Here, we investigate if they can be significantly delocalized off the metal center, possibly yielding photochemical reactivity more similar to charge transfer excited states than metal-centered ligand field excited states. Here [Ni(mpo) 2 ] (mpo = 2-mercaptopyridine- N-oxide) provides a representative example for the larger chemical class and is an active electro- and photo-catalyst for proton reduction. A detailed characterization of the excited state electronic structure, dynamics, and photochemistry of [Ni(mpo) 2 ] is presented based on ultrafast transient X- ray absorption spectroscopy at the Ni and S 1s core absorption K-edges. By comparing the ultrafast Ni K-edge absorption to ab initio calculations, we identify an excited state relaxation mechanism where an initial ligand-to-metal charge transfer excitation results in both excited state electron transfer (generating a catalytically relevant reduced photoproduct [Ni(mpo) 2 ] − ) and relaxation to a pseudo-tetrahedral triplet ligand field excited state. From the ultrafast S K-edge absorption, the ligand field excited state is found to be highly delocalized onto the thiolate ligands and a tetrahedral structural distortion is shown to substantially influence the degree of delocalization. The results identify a significant structural coordinate to target when aiming to control the excited state covalency in square planar complexes.

Lim, Hyeongtaek [SLAC National Accelerator Laborat↗

DOE OSTI2024

Activation of polycystin-1 signaling by binding of stalk-derived peptide agonists

Polycystin-1 (PC1) is the protein product of thePKD1gene whose mutation causes autosomal dominant Polycystic Kidney Disease (ADPKD). PC1 is an atypical G protein-coupled receptor (GPCR) with an autocatalytic GAIN domain that cleaves PC1 into extracellular N-terminal and membrane-embedded C-terminal (CTF) fragments. Recently, activation of PC1 CTF signaling was shown to be regulated by a stalk tethered agonist (TA), resembling the mechanism observed for adhesion GPCRs. Here, synthetic peptides of the first 9- (p9), 17- (p17), and 21-residues (p21) of the PC1 stalk TA were shown to re-activate signaling by a stalkless CTF mutant in human cell culture assays. Novel Peptide Gaussian accelerated molecular dynamics (Pep-GaMD) simulations elucidated binding conformations of p9, p17, and p21 and revealed multiple specific binding regions to the stalkless CTF. Peptide agonists binding to the TOP domain of PC1 induced close TOP-putative pore loop interactions, a characteristic feature of stalk TA-mediated PC1 CTF activation. Additional sequence coevolution analyses showed the peptide binding regions were consistent with covarying residue pairs identified between the TOP domain and the stalk TA. These insights into the structural dynamic mechanism of PC1 activation by TA peptide agonists provide an in-depth understanding that will facilitate the development of therapeutics targeting PC1 for ADPKD treatment.

Life Sciences & Biomedicine - Other Topics↗

DOE OSTI2026

Atomistic Simulation of Glasses and Amorphous Materials: Challenges and Opportunities for the Next Decade

Atomistic simulations have become indispensable tools for understanding glass structure, dynamics, and properties, yet persistent challenges limit their predictive power. This perspective examines three interconnected issues, namely glass formation procedures, interatomic potential development, and machine learning applications, which emerged from the 5th International Workshop on Challenges of Atomistic Simulations of Glasses and Amorphous Materials. We identify convergent community priorities for (i) standardized validation protocols, (ii) curated benchmark datasets with complete metadata, and (iii) open repositories for glasses. A systematic was forward is provided by a hierarchical validation framework for assessing the structural fidelity, property prediction, and behavioral realism of simulation techniques. Looking ahead, transformative advances are promised by the fusion of classical techniques with machine learning based approaches, for instance, by integrating swap Monte Carlo with machine-learning (ML) potentials, leveraging foundation models through transfer learning, and finetuning ML potentials with experimental data. Progress depends on the community committing to validated models, reproducible protocols, and sustained data sharing.

Krishnan, N. M. Anoop↗

DOE OSTI2024

STRUCTURAL MODELING TO SUPPORT POST-YIELD ACCEPTANCE CRITERIA FOR SPENT NUCLEAR FUEL CLADDING

Spent nuclear fuel (SNF) is evaluated for structural failure during storage and transportation scenarios. The U.S. Department of Energy’s Spent Fuel and Waste Science and Technology (SFWST) program has sponsored significant research in quantifying mechanical loads on SNF during storage and transportation scenarios using experimental and modeling methods. The SFWST program has also performed significant research on measuring the mechanical behavior of irradiated SNF as defueled cladding segments and cladding with fuel pellets to measure composite behavior. This paper considers some of the key material data from the Sibling Pin testing and uses structural modeling and analysis methods that have been informed by testing to consider post-yield acceptance criteria for SNF cladding structural analysis. Test data published by Oak Ridge National Laboratory (ORNL) and Pacific Northwest National Laboratory (PNNL) are the foundation for informing the material behavior of the models developed in this study. In particular, four-point bend (4PB) tests of fueled and defueled cladding segments provide significant information about the bending failure mode of SNF. ORNL’s 4PB test data is on fueled cladding segments, so the composite behavior of SNF is demonstrated. This paper describes PNNL’s coincident beam model that was developed to approximate the composite behavior of SNF. This paper also presents PNNL’s structural dynamic finite element models of a cask tip-over scenario, which is predicted to cause the strongest mechanical loads on SNF of all postulated storage and transportation scenarios. SNF bending loads predicted in the cask tip-over scenario and cladding acceptance criteria beyond yield are considered, with justification based on the Sibling Pin test data. ASME Boiler and Pressure Vessel code stress intensity limits are also considered. The ultimate goal of this work is to aid in the justification of structural acceptance criteria for SNF cladding beyond the cladding’s irradiated yield strength for use in structural analysis of all storage and transportation scenarios.

Klymyshyn, Nicholas A.↗

NASA NTRS2014

The Substructure of the Solar Corona Observed in the Hi-C Telescope

In the summer of 2012, the High-resolution Coronal Imager (Hi-C) flew aboard a NASA sounding rocket and collected the highest spatial resolution images ever obtained of the solar corona. One of the goals of the Hi-C flight was to characterize the substructure of the solar corona. We therefore calculate how the intensity scales from a low-resolution (AIA) pixels to high-resolution (Hi-C) pixels for both the dynamic events and "background" emission (meaning, the steady emission over the 5 minutes of data acquisition time). We find there is no evidence of substructure in the background corona; the intensity scales smoothly from low-resolution to high-resolution Hi-C pixels. In transient events, however, the intensity observed with Hi-C is, on average, 2.6 times larger than observed with AIA. This increase in intensity suggests that AIA is not resolving these events. This result suggests a finely structured dynamic corona embedded in a smoothly varying background.

Winebarger, A.↗