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Results for “dynamic structural analysis”

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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Chromate Effect on Iodate Incorporation into Calcite

Incorporation of iodate into calcite (CaCO3) may be used as an in situ treatment strategy for radioiodine in contaminated soils and groundwater, but the presence of other contaminants can inhibit its efficiency. To this end, the potential for chromate to interfere with iodate incorporation into CaCO3 was investigated as an example of how co-located contaminants can impact in situ remediation efficacy. Here, batch precipitation experiments were periodically sub-sampled over 21 days to determine the kinetic effects of chromate on iodate removal and incorporation into calcite. From these experiments, a decrease in iodate removal from >60% to <40% was observed upon chromate addition (1 - 100 ppm chromate) and =11% of chromate was removed with a minor dependence on the initial chromate concentration. Analysis of the solid phase using extended X-ray absorption fine structure (EXAFS) spectroscopy informed by ab initio molecular dynamics simulations revealed that the iodate incorporation mode remains unchanged by the presence of chromate. Iodate readily substitutes for carbonate (CO32-) and the calcite structure is charge balanced primarily by substituting H+ for Ca2+. Furthermore, chromate incorporated as a nearest neighbor to iodate did not contribute to the EXAFS fit, therefore, iodate and chromate clustering is unlikely when co-incorporated into calcite.

Saslow, Sarah A.↗
DOE OSTI2017

Conformational Selection as the Mechanism of Guest Binding in a Flexible Supramolecular Host

This work offers a detailed mechanistic investigation of host-guest encapsulation behavior in a new enzyme-mimetic metal-ligand host and provides the first observation of a conformational selection mechanism (as opposed to induced fit) in a supramolecular system. The Ga 4 L 4 host described features a C 3 -symmetric ligand motif with meta-substituted phenyl spacers, which enables the host to initially self-assemble into an S 4 -symmetric structure and then subsequently isomerize to a T -symmetric tetrahedron for better accommodation of a sufficiently large guest. Selective inversion recovery 1 H NMR studies provide structural insights into the self-exchange behaviors of the host and the guest individually in this dynamic system. Kinetic analysis of the encapsulation-isomerization event revealed that increasing the concentration of guest inhibits the rate of host-guest relaxation, a key distinguishing feature of conformational selection. A comprehensive study of this simple enzyme mimic provides insight into analogous behavior in biophysics and enzymology and aims to inform the design of efficient self-assembled microenvironment catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Beyond nothingness in the formation and functional relevance of voids in polymer films

Abstract Voids—the nothingness—broadly exist within nanomaterials and impact properties ranging from catalysis to mechanical response. However, understanding nanovoids is challenging due to lack of imaging methods with the needed penetration depth and spatial resolution. Here, we integrate electron tomography, morphometry, graph theory and coarse-grained molecular dynamics simulation to study the formation of interconnected nanovoids in polymer films and their impacts on permeance and nanomechanical behaviour. Using polyamide membranes for molecular separation as a representative system, three-dimensional electron tomography at nanometre resolution reveals nanovoid formation from coalescence of oligomers, supported by coarse-grained molecular dynamics simulations. Void analysis provides otherwise inaccessible inputs for accurate fittings of methanol permeance for polyamide membranes. Three-dimensional structural graphs accounting for the tortuous nanovoids within, measure higher apparent moduli with polyamide membranes of higher graph rigidity. Our study elucidates the significance of nanovoids beyond the nothingness, impacting the synthesis‒morphology‒function relationships of complex nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes

We present a thorough analysis of symmetry breaking observed in Hartree–Fock (HF) solutions of the C 60 , C 36 , and C 20 fullerenes in order to characterize the nature of electron correlation in them. Our analysis is based on (1) the critical regularization strength to restore symmetry breaking in the recently developed regularized orbital optimized second-order Møller–Plesset perturbation theory (κ-OOMP2), (2) singlet–triplet gaps from various MP2 methods, and (3) natural orbital occupation numbers from restricted coupled-cluster with singles and doubles (RCCSD) and coupled-cluster valence bond with singles and doubles (CCVB-SD). Based on these three independent probes, we conclude that C 36 (D6h) exhibits genuine strong correlation and symmetry breaking whereas C 60 exhibits artificial HF symmetry breaking and is not strongly correlated. Investigating the critical regularization strength, we discuss strong correlation in C 20 at the Jahn–Teller distorted geometries (C 2h , D 2h , C i , and D 3h ) and the Ih geometry. Only C 20 (I h ) was found to be strongly correlated while others exhibit artificial HF symmetry breaking. This analysis highlights a useful feature of the recommended κ-OOMP2 method. It is an electronic structure method that describes dynamic correlation, and attenuates strong correlation in MP2 towards zero by regularization. Therefore, κ-OOMP2 will exhibit symmetry breaking in its reference determinant only when correlation is strong (i.e., essential symmetry breaking). Furthermore, artificial symmetry breaking (arising in HF due to neglect of dynamic correlation) thus appears to be removed in κ-OOMP2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Understanding the lattice thermal conductivity of SrTiO 3 from an ab initio perspective

Here, we present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO 3 . We have used both ab initio molecular dynamic simulations and density functional theory calculations to decouple the effect of different structural distortions on the thermal conductivity. We have identified two main mechanisms for tuning the thermal conductivity when a distortion is applied. First, the modification of the acoustic-modes energy dispersion when a change in the lattice parameters is imposed and second, the low energy polar modes. In particular and counterintuitively, we have found that an increase in the angle of the oxygen octahedral rotations increases the thermal conductivity due to its coupling to these polar modes.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Theoretical Investigation of Equilibrium Properties of the Yukawa Fluid in a Wide Range of Parameters

The static properties of the Yukawa fluids are investigated in a wide range of parameters: the value of the effective nonideality parameter Γ* ranged from 0 to 155, and the value of the screening parameter κ ranged from 1 to 5. Investigations are carried out by the Brownian dynamics method and by solving the Ornstein–Zernike (OZ) equation in the hypernetted chain (HNC) approximation. The analysis of the structure of the fluids shows that they are locally ordered for large values of Γ*; however, no translationally ordered structures are observed. Isothermal compressibility exhibits nonmonotonic behavior as a function of Γ*. The possibility of a phase transition of the fluid to a vitreous state is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Foundational Dataset for Developing Large-Sample Stream Temperature Models in the Conterminous United States

This dataset provides inputs, evaluation results, and trained weights from a large-sample Long Short-Term Memory (LSTM) model designed to predict daily stream temperatures across unregulated river reaches in the conterminous United States (CONUS). It includes dynamic meteorological and hydrologic forcings, static physiographic attributes, and model outputs from cross-validation experiments spanning 300 basins. It supports reproducible modeling, direct application for new basins, and provides data suitable for integration with reservoir and river simulations under current and future climates. It contains two .zip files described below · RQ-AI_runs.zip: Model outputs from 10-fold cross-validation experiments, including observed and predicted daily stream temperatures, along with test performance metrics for water years 2017–2019. Two versions are included: 1. Model trained and validated using subbasin-area weighted dynamic features. 2. Model trained and validated using whole-basin area weighted dynamic features. · RQ-AI_inputs.zip: Collection of all formatted dynamic and static predictor datasets (meteorological, hydrologic, and physiographic features) used in model training and analysis. Detailed instructions and data structure is held at the following GitLab repository: https://code.ornl.gov/tempwise/training.

Gomez-Velez, Jesus [Oak Ridge National Laboratory ↗
NASA NTRS1973

Investigation of empirical damping laws for the space shuttle

An analysis of dynamic test data from vibration testing of a number of aerospace vehicles was made to develop an empirical structural damping law. A systematic attempt was made to fit dissipated energy/cycle to combinations of all dynamic variables. The best-fit laws for bending, torsion, and longitudinal motion are given, with error bounds. A discussion and estimate are made of error sources. Programs are developed for predicting equivalent linear structural damping coefficients and finding the response of nonlinearly damped structures.

Bernstein, E. L.↗
NASA NTRS1973

Free vibration analysis of spinning structural systems.

This article presents an efficient digital computer procedure, along with the complete listing of the associated computer program, which may be conveniently utilized for the accurate solution of a wide range of practical eigenvalue problems. Important applications of the present work are envisaged in the natural frequency analysis of spinning structures discretized by the finite element technique, and in the determination of transfer functions associated with the dynamic blocks of control systems of spacecraft utilizing gas jets or reaction wheels for attitude control, as well as of spin-stabilized and dual-spin-stabilized satellites. The validity of the Sturm sequence property is first established for the related matrix formulation involving Hermitian and real symmetric, positive-definite matrices, both being usually of highly banded configuration. A numerically stable algorithm based on the Sturm sequence method is then developed which fully exploits the banded form of the associated matrices.

Gupta, K. K.↗
NASA NTRS1974

Tradeoffs in manipulator structure and control. Part 4: Flexible manipulator analysis program

The Flexible Manipulator Analysis Program (FMAP) is a collection of FORTRAN coding to allow easy analysis of the flexible dynamics of mechanical arms. The user specifies the arm configuration and parameters and any or all of several frequency domain analyses to be performed, while the time domain impulse response is obtained by inverse Fourier transformation of the frequency response. A detailed explanation of how to use FMAP is provided.

Book, W. J.↗
NASA NTRS1975

Simulation of aircraft crash and its validation

A joint FAA/NASA program is discussed which is aimed at developing a reliable technology for the design of crashworthy light aircraft. This program encompasses the development of analytical methods, the definition of a survivable crash envelope, and the design of improved seat and restraint systems. A facility for full-scale crash-simulation testing is described along with the test method and results of five full-scale crash tests of twin-engine light aircraft. The major goals of the analytical portion of the program are outlined, including the development and validation of the analytical technique using simplified structural specimens that approximate aircraft components, as well as the mathematical modeling of the complete airframe and its subsequent dynamic analysis by substructuring and matrix reduction techniques.

Alfaro-Bou, E.↗
NASA NTRS1981

Medium-range, objective predictions of thunderstorm location and severity for aviation

This paper presents a computerized technique for medium-range (12-48h) prediction of both the location and severity of thunderstorms utilizing atmospheric predictions from the National Meteorological Center's limited-area fine-mesh model (LFM). A regional-scale analysis scheme is first used to examine the spatial and temporal distributions of forecasted variables associated with the structure and dynamics of mesoscale systems over an area of approximately 10 to the 6th sq km. The final prediction of thunderstorm location and severity is based upon an objective combination of these regionally analyzed variables. Medium-range thunderstorm predictions are presented for the late afternoon period of April 10, 1979, the day of the Wichita Falls, Texas tornado. Conventional medium-range thunderstorm forecasts, made from observed data, are presented with the case study to demonstrate the possible application of this objective technique in improving 12-48 h thunderstorm forecasts for aviation.

Wilson, G. S.↗
NASA NTRS1983

Structural dynamics studies of rotating bladed-disk assemblies coupled with flexible shaft motions

In order to analyze the dynamic behavior of the first stage compressor/fan of the 'E3' turbofan engine, a classical structural dynamics approach is employed to couple the motions of a flexible bladed disk to a rotating flexible shaft. The analysis accounts for flexible disk displacements which are transverse to the plane of rotation, and radial as well as tangential, and also accounts for rigid disk translations along, and rotations about, axes normal to the undeformed shaft axes. In the case of a wide range of E3 engine shaft flexibilities and speeds, some of the one-diametral node frequencies are shown to be affected by shaft degrees of freedom whose stiffness values are in general range of design practice. Coriolis forces are also found to significantly affect natural frequencies where strong coupling between certain modes is present.

Loewy, R. G.↗
NASA NTRS1984

Preflight transient dynamic analyses of B-52 aircraft carrying Space Shuttle solid rocket booster drop-test vehicle

This paper concerns the transient dynamic analysis of the B-52 aircraft carrying the Space Shuttle solid rocket booster drop test vehicle (SRB/DTV). The NASA structural analysis (NASTRAN) finite element computer program was used in the analysis. The B-52 operating conditions considered for analysis were (1) landing and (2) braking on aborted takeoff runs. The transient loads for the B-52 pylon front and rear hooks were calculated. The results can be used to establish the safe maneuver envelopes for the B-52 carrying the SRB/DTV in landings and brakings.

Ko, W. L.↗
NASA NTRS1985

Application of the ADAMS program to deployable space truss structures

The need for a computer program to perform kinematic and dynamic analyses of large truss structures while deploying from a packaged configuration in space led to the evaluation of several existing programs. ADAMS (automatic dynamic analysis of mechanical systems), a generalized program from performing the dynamic simulation of mechanical systems undergoing large displacements, is applied to two concepts of deployable space antenna units. One concept is a one cube folding unit of Martin Marietta's Box Truss Antenna and the other is a tetrahedral truss unit of a Tetrahedral Truss Antenna. Adequate evaluation of dynamic forces during member latch-up into the deployed configuration is not yet available from the present version of ADAMS since it is limited to the assembly of rigid bodies. Included is a method for estimating the maximum bending stress in a surface member at latch-up. Results include member displacement and velocity responses during extension and an example of member bending stresses at latch-up.

Calleson, R. E.↗
NASA NTRS1987

The design and development of a two-dimensional adaptive truss structure

The functional model of a two dimensional adaptive truss structure which can purposefully change its geometrical configuration is introduced. The details of design and fabrication such as kinematic analysis, dynamic characteristics analysis and some test results are presented for the demonstration of this two dimensional truss concept.

Kuwao, Fumihiro↗