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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,783 records · Page 99

What sets the splashback radius of dark matter haloes: accretion history or other properties?

The density profiles of dark matter haloes contain rich information about their growth history and physical properties. One particularly interesting region is the splashback radius, R sp , which marks the transition between particles orbiting in the halo and particles undergoing first infall. While the dependence of R sp on the recent accretion rate is well-established and theoretically expected, it is not clear exactly what parts of the accretion history R sp responds to, and what other halo properties might additionally influence its position. Here, we comprehensively investigate these questions by correlating the dynamically measured splashback radii of a large set of simulated haloes with their individual growth histories as well as their structural, dynamical, and environmental properties. We find that R sp is sensitive to the accretion over one crossing time but largely insensitive to the prior history (in contrast to concentration, which probes earlier epochs). All secondary correlations are much weaker, but we discern a relatively higher R sp in less massive, older, more elliptical, and more tidally deformed haloes. Despite these minor influences, we conclude that the splashback radius is a clean indicator of a halo’s growth over the past dynamical time. We predict that the magnitude gap should be a promising observable indicator of a halo’s accretion rate and splashback radius.

79 ASTRONOMY AND ASTROPHYSICS↗

Reversible disorder-order transitions in atomic crystal nucleation

Nucleation in atomic crystallization remains poorly understood, despite advances in classical nucleation theory. The nucleation process has been described to involve a nonclassical mechanism that includes a spontaneous transition from disordered to crystalline states, but a detailed understanding of dynamics requires further investigation. In situ electron microscopy of heterogeneous nucleation of individual gold nanocrystals with millisecond temporal resolution shows that the early stage of atomic crystallization proceeds through dynamic structural fluctuations between disordered and crystalline states, rather than through a single irreversible transition. Our experimental and theoretical analyses support the idea that structural fluctuations originate from size-dependent thermodynamic stability of the two states in atomic clusters. These findings, based on dynamics in a real atomic system, reshape and improve our understanding of nucleation mechanisms in atomic crystallization.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Loads and aeroelasticity division research and technology accomplishments for FY 1983 and plans for FY 1984

Research was done in the following areas: development and validation of solution algorithms, modeling techniques, integrated finite elements for flow-thermal-structural analysis and design, optimization of aircraft and spacecraft for the best performance, reduction of loads and increase in the dynamic structural stability of flexible airframes by the use of active control, methods for predicting steady and unsteady aerodynamic loads and aeroelastic characteristics of flight vehicles with emphasis on the transonic range, and methods for predicting and reducing helicoper vibrations.

Gardner, J. E.↗

Computing the transmission zeros of large space structures

The transmission zeros of a large space structure are frequently computed by means of the general-purpose algorithm of Emami-Naeini and Van Dooren (1982). It is shown that careful exploitation of the special form of the equations of motion of structural dynamics leads to an algorithm that is at least 60 times as fast as this when applied to an undamped structure, and 15 times as fast for a lightly damped one.

Williams, Trevor↗

A Strategy for Integrating a Large Finite Element Model: X-33 Lessons Learned

The X-33 vehicle is an advanced technology demonstrator sponsored by NASA. For the past three years the Structural Dynamics & Loads Group of NASA's Marshall Space Flight Center has had the task of integrating the X-33 vehicle structural finite element model. In that time, five versions of the integrated vehicle model have been produced and a strategy has evolved that would benefit anyone given the task of integrating structural finite element models that have been generated by various modelers and companies. The strategy that has been presented here consists of six decisions that need to be made. These six decisions are: purpose of model, units, common material list, model numbering, interface control, and archive format. This strategy has been proved and expanded from experience on the X-33 vehicle.

McGhee, David S.↗

Structure of Water Ice in the Solar System

Nearly all of the properties of solar system ices (chemical reaction rates, volatile retention and release, vaporization behavior, thermal conductivity, infrared spectral characteristics and the like) are a direct consequence of ice structure. However, the characterization of astrophysical ices and their laboratory analogs has typically utilized indirect measurements which yield phenomenological interpretations. When water ice is vapor-deposited at 14 K and warmed until it volatilizes in moderate vacuum, the ice undergoes a series of amorphous to amorphous and amorphous to crystalline structural transitions which we have characterized by diffraction methods. These structural transitions correlate with and underlie many phenomena observed in laboratory infrared and gas release experiments. The elucidation of the dynamic structural changes which occur in vapor-deposited water ice as a function of time, temperature and radiation history allows for the more complete interpretation of remote observations of astrophysical ices and their laboratory analogs.

Blake, David↗

International Space Station Modal Correction Analysis

This paper summarizes the on-orbit modal test and the related modal analysis, model validation and correlation performed for the ISS Stage ULF4, DTF S4-1A, October 11,2010, GMT 284/06:13:00.00. The objective of this analysis is to validate and correlate analytical models with the intent to verify the ISS critical interface dynamic loads and improve fatigue life prediction. For the ISS configurations under consideration, on-orbit dynamic responses were collected with Russian vehicles attached and without the Orbiter attached to the ISS. ISS instrumentation systems that were used to collect the dynamic responses during the DTF S4-1A included the Internal Wireless Instrumentation System (IWIS), External Wireless Instrumentation System (EWIS), Structural Dynamic Measurement System (SDMS), Space Acceleration Measurement System (SAMS), Inertial Measurement Unit (IMU) and ISS External Cameras. Experimental modal analyses were performed on the measured data to extract modal parameters including frequency, damping and mode shape information. Correlation and comparisons between test and analytical modal parameters were performed to assess the accuracy of models for the ISS configuration under consideration. Based on the frequency comparisons, the accuracy of the mathematical models is assessed and model refinement recommendations are given. Section 2.0 of this report presents the math model used in the analysis. This section also describes the ISS configuration under consideration and summarizes the associated primary modes of interest along with the fundamental appendage modes. Section 3.0 discusses the details of the ISS Stage ULF4 DTF S4-1A test. Section 4.0 discusses the on-orbit instrumentation systems that were used in the collection of the data analyzed in this paper. The modal analysis approach and results used in the analysis of the collected data are summarized in Section 5.0. The model correlation and validation effort is reported in Section 6.0. Conclusions and recommendations drawn from this analysis are included in Section 7.0.

Fotz[atrocl. Lrostom↗

Systems and methods for generating a molecular dynamic graded lattice structure and their application to additive manufacturing

Systems and methods for generating molecular dynamic graded lattice structures that can be used as infill for additively manufactured articles. Molecular dynamically generated lattice infill is based on force balancing a node distribution instead of a circle packing. Field data can be utilized to adjust the spacing of the node distribution according to a force balance equilibrium model that accounts for the field expected to be experienced by the article being additively manufactured. The resultant non-uniform honeycomb structures from force-balancing robustly and efficiently address the connection issues with traditional non-uniform lattice structures.

Kim, Seokpum↗

Full scale structural, mechanical and dynamical properties of HIV-1 liposomes

Enveloped viruses are enclosed by a lipid membrane inside of which are all of the components necessary for the virus life cycle; viral proteins, the viral genome and metabolites. Viral envelopes are lipid bilayers that adopt morphologies ranging from spheres to tubes. The envelope is derived from the host cell during viral replication. Thus, the composition of the bilayer depends on the complex constitution of lipids from the host-cell’s organelle(s) where assembly and/or budding of the viral particle occurs. Here, molecular dynamics (MD) simulations of authentic, asymmetric HIV-1 liposomes are used to derive a unique level of resolution of its full-scale structure, mechanics and dynamics. Analysis of the structural properties reveal the distribution of thicknesses of the bilayers over the entire liposome as well as its global fluctuations. Moreover, full-scale mechanical analyses are employed to derive the global bending rigidity of HIV-1 liposomes. Finally, dynamical properties of the lipid molecules reveal important relationships between their 3D diffusion, the location of lipid-rafts and the asymmetrical composition of the envelope. Overall, our simulations reveal complex relationships between the rich lipid composition of the HIV-1 liposome and its structural, mechanical and dynamical properties with critical consequences to different stages of HIV-1’s life cycle.

59 BASIC BIOLOGICAL SCIENCES↗

A New Two-fluid Radiation-hydrodynamical Model for X-Ray Pulsar Accretion Columns

Previous research centered on the hydrodynamics in X-ray pulsar accretion columns has largely focused on the single-fluid model, in which the super-Eddington luminosity inside the column decelerates the flow to rest at the stellar surface. This type of model has been relatively successful in describing the overall properties of the accretion flows, but it does not account for the possible dynamical effect of the gas pressure. On the other hand, the most successful radiative transport models for pulsars generally do not include a rigorous treatment of the dynamical structure of the column, instead assuming an ad hoc velocity profile. In this paper, we explore the structure of X-ray pulsar accretion columns using a new, self-consistent, “two-fluid” model, which incorporates the dynamical effect of the gas and radiation pressures, the dipole variation of the magnetic field, the thermodynamic effect of all of the relevant coupling and cooling processes, and a rigorous set of physical boundary conditions. The model has six free parameters, which we vary in order to approximately fit the phase-averaged spectra in Her X-1, Cen X-3, and LMC X-4. In this paper, we focus on the dynamical results, which shed new light on the surface magnetic field strength, the inclination of the magnetic field axis relative to the rotation axis, the relative importance of gas and radiation pressures, and the radial variation of the ion, electron, and inverse-Compton temperatures. The results obtained for the X-ray spectra are presented in a separate paper.

79 ASTRONOMY AND ASTROPHYSICS↗

Flexible Animation Computer Program

FLEXAN (Flexible Animation), computer program animating structural dynamics on Evans and Sutherland PS300-series graphics workstation with VAX/VMS host computer. Typical application is animation of spacecraft undergoing structural stresses caused by thermal and vibrational effects. Displays distortions in shape of spacecraft. Program displays single natural mode of vibration, mode history, or any general deformation of flexible structure. Written in FORTRAN 77.

Stallcup, Scott S.↗

A Strategy for Integrating a Large Finite Element Model Using MSC NASTRAN/PATRAN: X-33 Lessons Learned

The X-33 vehicle is an advanced technology demonstrator sponsored by NASA. For the past 3 years the Structural Dynamics and Loads Branch of NASA's Marshall Space Flight Center has had the task of integrating the X-33 vehicle structural finite element model. In that time, five versions of the integrated vehicle model have been produced and a strategy has evolved that would benefit anyone given the task of integrating structural finite element models that have been generated by various modelers and companies. The strategy that has been presented here consists of six decisions that need to be made: purpose of models, units, common materials list, model numbering, interface control, and archive format. This strategy has been proven and expanded from experience on the X-33 vehicle.

McGhee, D. S.↗

Characterizing Aeroelastic Systems Using Eigenanalysis, Explicitly Retaining The Aerodynamic Degrees of Freedom

Discrete time aeroelastic models with explicitly retained aerodynamic modes have been generated employing a time marching vortex lattice aerodynamic model. This paper presents analytical results from eigenanalysis of these models. The potential of these models to calculate the behavior of modes that represent damped system motion (noncritical modes) in addition to the simple harmonic modes is explored. A typical section with only structural freedom in pitch is examined. The eigenvalues are examined and compared to experimental data. Issues regarding the convergence of the solution with regard to refining the aerodynamic discretization are investigated. Eigenvector behavior is examined; the eigenvector associated with a particular eigenvalue can be viewed as the set of modal participation factors for that particular mode. For the present formulation of the equations of motion, the vorticity for each aerodynamic element appears explicitly as an element of each eigenvector in addition to the structural dynamic generalized coordinates. Thus, modal participation of the aerodynamic degrees of freedom can be assessed in M addition to participation of structural degrees of freedom.

Heeg, Jennifer↗

Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite

Hybrid organic–inorganic perovskites have attractive optoelectronic properties including exceptional solar cell performance. The improved properties of perovskites have been attributed to polaronic effects involving stabilization of localized charge character by structural deformations and polarizations. Here we examine the Pb–I structural dynamics leading to polaron formation in methylammonium lead iodide perovskite by transient absorption, time-domain Raman spectroscopy, and density functional theory. Methylammonium lead iodide perovskite exhibits excited-state coherent nuclear wave packets oscillating at ~20, ~43, and ~75 cm -1 which involve skeletal bending, in-plane bending, and c-axis stretching of the I–Pb–I bonds, respectively. The amplitudes of these wave packet motions report on the magnitude of the excited-state structural changes, in particular, the formation of a bent and elongated octahedral PbI 6 4- geometry. We have predicted the excited-state geometry and structural changes between the neutral and polaron states using a normal-mode projection method, which supports and rationalizes the experimental results. This study reveals the polaron formation via nuclear dynamics that may be important for efficient charge separation.

36 MATERIALS SCIENCE↗

Rocket Engine Oscillation Diagnostics

Rocket engine oscillating data can reveal many physical phenomena ranging from unsteady flow and acoustics to rotordynamics and structural dynamics. Because of this, engine diagnostics based on oscillation data should employ both signal analysis and physical modeling. This paper describes an approach to rocket engine oscillation diagnostics, types of problems encountered, and example problems solved. Determination of design guidelines and environments (or loads) from oscillating phenomena is required during initial stages of rocket engine design, while the additional tasks of health monitoring, incipient failure detection, and anomaly diagnostics occur during engine development and operation. Oscillations in rocket engines are typically related to flow driven acoustics, flow excited structures, or rotational forces. Additional sources of oscillatory energy are combustion and cavitation. Included in the example problems is a sampling of signal analysis tools employed in diagnostics. The rocket engine hardware includes combustion devices, valves, turbopumps, and ducts. Simple models of an oscillating fluid system or structure can be constructed to estimate pertinent dynamic parameters governing the unsteady behavior of engine systems or components. In the example problems it is shown that simple physical modeling when combined with signal analysis can be successfully employed to diagnose complex rocket engine oscillatory phenomena.

Nesman, Tom↗

Simultaneous bright- and dark-field X-ray microscopy at X-ray free electron lasers

Abstract The structures, strain fields, and defect distributions in solid materials underlie the mechanical and physical properties across numerous applications. Many modern microstructural microscopy tools characterize crystal grains, domains and defects required to map lattice distortions or deformation, but are limited to studies of the (near) surface. Generally speaking, such tools cannot probe the structural dynamics in a way that is representative of bulk behavior. Synchrotron X-ray diffraction based imaging has long mapped the deeply embedded structural elements, and with enhanced resolution, dark field X-ray microscopy (DFXM) can now map those features with the requisite nm-resolution. However, these techniques still suffer from the required integration times due to limitations from the source and optics. This work extends DFXM to X-ray free electron lasers, showing how the $$10^{12}$$ 10 12 photons per pulse available at these sources offer structural characterization down to 100 fs resolution (orders of magnitude faster than current synchrotron images). We introduce the XFEL DFXM setup with simultaneous bright field microscopy to probe density changes within the same volume. This work presents a comprehensive guide to the multi-modal ultrafast high-resolution X-ray microscope that we constructed and tested at two XFELs, and shows initial data demonstrating two timing strategies to study associated reversible or irreversible lattice dynamics.

47 OTHER INSTRUMENTATION↗

Structural insights into the modulation of coronavirus spike tilting and infectivity by hinge glycans

Abstract Coronavirus spike glycoproteins presented on the virion surface mediate receptor binding, and membrane fusion during virus entry and constitute the primary target for vaccine and drug development. How the structure dynamics of the full-length spikes incorporated in viral lipid envelope correlates with the virus infectivity remains poorly understood. Here we present structures and distributions of native spike conformations on vitrified human coronavirus NL63 (HCoV-NL63) virions without chemical fixation by cryogenic electron tomography (cryoET) and subtomogram averaging, along with site-specific glycan composition and occupancy determined by mass spectrometry. The higher oligomannose glycan shield on HCoV-NL63 spikes than on SARS-CoV-2 spikes correlates with stronger immune evasion of HCoV-NL63. Incorporation of cryoET-derived native spike conformations into all-atom molecular dynamic simulations elucidate the conformational landscape of the glycosylated, full-length spike that reveals a role of hinge glycans in modulating spike bending. We show that glycosylation at N1242 at the upper portion of the stalk is responsible for the extensive orientational freedom of the spike crown. Subsequent infectivity assays implicated involvement of N1242-glyan in virus entry. Our results suggest a potential therapeutic target site for HCoV-NL63.

59 BASIC BIOLOGICAL SCIENCES↗

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗