Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “DYNAMIC PROPERTY”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Stiffness Properties for Dynamic Modeling of Composite Graphite-Epoxy Cylindrical Orthotropic Shells

Traditional composite lamination theory was used to predict composite graphite-epoxy laminate stiffnesses for comparison to quasi-experimental stiffnesses developed from cylindrical bottle pressure testing. Stiffness sensitivities were examined for variations in constituent materials and geometric properties. The material component interactions examined were the fiber longitudinal and transverse Young's modulus, the fiber shear modulus and primary Poisson's ratio, the resin Young's modulus, shear modulus, and Poisson's ratio. The geometric variation of the helical winding angle was also examined. Two computer programs were written to generate the data used to demonstrate the stiffness variations.

Tolbert, R. N.↗
DOE OSTI2018

Static and Dynamic Mechanical Properties of Graphene Oxide-Incorporated Woven Carbon Fiber/Epoxy Composite

This study investigates the synergistic effects of graphene oxide (GO) on the woven carbon fiber (CF)-reinforced epoxy composites. The GO nanofiller was incorporated into the epoxy resin with variations in the content, and the CF/epoxy composites were manufactured using a vacuum-assisted resin transfer molding process and then cured at 70 and 120 °C. An analysis of the mechanical properties of the GO (0.2 wt.%)/CF/epoxy composites showed an improvement in the tensile strength, Young’s modulus, toughness, flexural strength and flexural modulus by ~ 34, 20, 83, 55 and 31%, respectively, when compared to the CF/epoxy composite. The dynamic mechanical analysis of the composites exhibited an enhancement of ~ 56, 114 and 22% in the storage modulus, loss modulus and damping capacity (tanδ), respectively, at its glass transition temperature. The fiber–matrix interaction was studied using a Cole–Cole plot analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Pathway structure determination in complex stochastic networks with non-exponential dwell times

Analysis of complex networks has been widely used as a powerful tool for investigating various physical, chemical, and biological processes. To understand the emergent properties of these complex systems, one of the most basic issues is to determine the structure and topology of the underlying networks. Recently, a new theoretical approach based on first-passage analysis has been developed for investigating the relationship between structure and dynamic properties for network systems with exponential dwell time distributions. However, many real phenomena involve transitions with non-exponential waiting times. We extend the first-passage method to uncover the structure of distinct pathways in complex networks with non-exponential dwell time distributions. It is found that the analysis of early time dynamics provides explicit information on the length of the pathways associated to their dynamic properties. It reveals a universal relationship that we have condensed in one general equation, which relates the number of intermediate states on the shortest path to the early time behavior of the first-passage distributions. Our theoretical predictions are confirmed by extensive Monte Carlo simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1973

Dynamic characterization of solid rockets

The structural dynamics of solid rockets in-general was studied. A review is given of the modes of vibration and bending that can exist for a solid propellant rocket, and a NASTRAN computer model is included. Also studied were the dynamic properties of a solid propellant, polybutadiene-acrylic acid-acrylonitrile terpolymer, which may be used in the space shuttle rocket booster. The theory of viscoelastic materials (i.e, Poisson's ratio) was employed in describing the dynamic properties of the propellant. These studies were performed for an eventual booster stage development program for the space shuttle.

Source record↗
DOE OSTI2018

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.

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

Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics

The present work concerns the transferability of coarse-grained (CG) modeling in reproducing the dynamic properties of the reference atomistic systems across a range of parameters. In particular, we focus on implicit-solvent CG modeling of polymer solutions. The CG model is based on the generalized Langevin equation, where the memory kernel plays the critical role in determining the dynamics in all time scales. Thus, we propose methods for transfer learning of memory kernels. The key ingredient of our methods is Gaussian process regression. By integration with the model order reduction via proper orthogonal decomposition and the active learning technique, the transfer learning can be practically efficient and requires minimum training data. Through two example polymer solution systems, we demonstrate the accuracy and efficiency of the proposed transfer learning methods in the construction of transferable memory kernels. The transferability allows for out-of-sample predictions, even in the extrapolated domain of parameters. Built on the transferable memory kernels, the CG models can reproduce the dynamic properties of polymers in all time scales at different thermodynamic conditions (such as temperature and solvent viscosity) and for different systems with varying concentrations and lengths of polymers.

Ma, Zhan↗
DOE OSTI2016

Structural and dynamical trends in alkali-metal silanides characterized by neutron-scattering methods

Structural, vibrational, and dynamical properties of the mono- and mixed-alkali silanides (MSiH 3 , where M = K, Rb, Cs, K 0.5 Rb 0.5 , K 0.5 Cs 0.5 , and Rb 0.5 Cs 0.5 ) were investigated by various neutron experiments, including neutron powder diffraction (NPD), neutron vibrational spectroscopy (NVS), neutron-scattering fixed-window scans (FWSs), and quasielastic neutron scattering (QENS) measurements. Structural characterization showed that the mixed compounds exhibit disordered (α) and ordered (β) phases for temperatures above and below about 200–250 K, respectively, in agreement with their monoalkali correspondents. Vibrational and dynamical properties are strongly influenced by the cation environment; in particular, there is a red shift in the band energies of the librational and bending modes with increasing lattice size as a result of changes in the bond lengths and force constants. Additionally, slightly broader spectral features are observed in the case of the mixed compounds, indicating the presence of structural disorder caused by the random distribution of the alkali-metal cations within the lattice. FWS measurements upon heating showed that there is a large increase in reorientational mobility as the systems go through the order–disorder (β–α) phase transition, and measurements upon cooling of the α-phase revealed the known strong hysteresis for reversion back to the β-phase. Interestingly, at a given temperature, among the different alkali silanide compounds, the relative reorientational mobilities of the SiH 3 – anions in the α- and β-phases tended to decrease and increase, respectively, with increasing alkali-metal mass. Lastly, this dynamical result might provide some insights concerning the enthalpy–entropy compensation effect previously observed for these potentially promising hydrogen storage materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Unraveling the structural properties and dynamics of sulfonated solid acid carbon catalysts with neutron vibrational spectroscopy

Last year, nearly 1 billion waste tires were disposed of globally, a number that continues to grow with the deployment of more automobiles. Recycling this hazardous waste to produce useful products is paramount towards sustainability that has a direct impact on society. In an effort to alleviate the impact of this waste, we have shown that scrap tire crumb rubber can be turned into value-added sulfonated carbon catalysts that can be used for a number of applications. Here, we analyze the sulfonated carbon catalysts with several techniques in order to elucidate the structural properties as well as the impact of pre- and post-sulfonation on the surface functionalities. Most notably, we applied neutron vibrational spectroscopy in order to better understand the surface chemistry of carbon material and resolve the role of protons in tire-derived carbon. Our results suggest that tuning the surface chemistry and the content of sulfur and hydrogen will promote Lewis-acid catalysis, which allows for important heterogeneous reactions such as esterification.

esterification reaction↗
DOE OSTI2014

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit solvent, we performed in this work the classical molecular dynamics simulation on a realistic model solution with the peptide embedded in an explicit water environment, and calculated its dynamic properties both as an outcome of the simulations, and by the diffusion theory in reduced statistical-mechanical approach within HBA on the premise that the mode-coupling approach to the diffusion theory can give both the long-range and local dynamics starting from equilibrium averages which were obtained from detailed atomistic simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electric-field control of the nucleation and motion of isolated three-fold polar vertices

Recently various topological polar structures have been discovered in oxide thin films. Despite the increasing evidence of their switchability under electrical and/or mechanical fields, the dynamic property of isolated ones, which is usually required for applications such as data storage, is still absent. Here, we show the controlled nucleation and motion of isolated three-fold vertices under an applied electric field. At the PbTiO 3 /SrRuO 3 interface, a two-unit-cell thick SrTiO 3 layer provides electrical boundary conditions for the formation of three-fold vertices. Utilizing the SrTiO 3 layer and in situ electrical testing system, we find that isolated three-fold vertices can move in a controllable and reversible manner with a velocity up to ~629 nm s -1 . Microstructural evolution of the nucleation and propagation of isolated three-fold vertices is further revealed by phase-field simulations. This work demonstrates the ability to electrically manipulate isolated three-fold vertices, shedding light on the dynamic property of isolated topological polar structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Isophote shapes of early-type galaxies in massive clusters at z ∼ 1 and 0

We compare the isophote shape parameter a{sub 4} of early-type galaxies (ETGs) between z ∼ 1 and 0 as a proxy for dynamics to investigate the epoch at which the dynamical properties of ETGs are established, using cluster ETG samples with stellar masses of log(M{sub ∗}/M{sub ⊙})⩾10.5 which have spectroscopic redshifts. We have 130 ETGs from the Hubble Space Telescope Cluster Supernova Survey for z ∼ 1 and 355 ETGs from the Sloan Digital Sky Survey for z ∼ 0. We have developed an isophote shape analysis method, which can be used for high-redshift galaxies and has been carefully compared with published results. We have applied the same method for both the z ∼ 1 and 0 samples. We find similar dependence of the a{sub 4} parameter on the mass and size at z ∼ 1 and 0; the main population of ETGs changes from disky to boxy at a critical stellar mass of log(M{sub ∗}/M{sub ⊙})∼11.5 with the massive end dominated by boxy. The disky ETG fraction decreases with increasing stellar mass both at z ∼ 1 and 0, and is consistent between these redshifts in all stellar mass bins when the Eddington bias is taken into account. Although uncertainties are large, the results suggest that the isophote shapes and probably dynamical properties of ETGs in massive clusters are already in place at z > 1 and do not significantly evolve in z < 1, despite significant size evolution in the same galaxy population. The constant disky fraction favors less violent processes than mergers as the main cause of the size and morphological evolution of intermediate mass ETGs in z < 1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dynamic properties of the binding sites. We also describe preliminary results obtained for 24 systems involving eight proteins of the proteome of SARS-CoV-2. The MD involves temperature replica exchange enhanced sampling, making use of massively parallel supercomputing to quickly sample the configurational space of protein drug targets. Using the Summit supercomputer at the Oak Ridge National Laboratory, more than 1 ms of enhanced sampling MD can be generated per day. We have ensemble docked repurposing databases to 10 configurations of each of the 24 SARS-CoV-2 systems using AutoDock Vina. Comparison to experiment demonstrates remarkably high hit rates for the top scoring tranches of compounds identified by our ensemble approach. We also demonstrate that, using Autodock-GPU on Summit, it is possible to perform exhaustive docking of one billion compounds in under 24 h. Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and artificial intelligence (AI) methods to cluster MD trajectories and rescore docking poses.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1988

Comparative properties of Virgo Cluster dwarf irregulars and spirals

The optical and neutral hydrogen data for all spiral and late-type dwarf irregular galaxies in the Virgo Cluster catalog are analyzed. In particular, the continuity of optical properties, hydrogen masses, and dynamical properties are examined as functions of morphology and luminosity from the largest spirals through the faintest dwarfs (omitting blue compact dwarf galaxies); the effects of environment on H I content; mass segregation; and the Tully-Fisher relations. The spiral plus dwarf sample forms a continuous but nonhomologous sequence. Indicative dynamical mass-to-light ratios are relatively constant throughout; hydrogen mass-to-light ratios show only a slight increase with decreasing luminosity. The Tully-Fisher relations extend with continuous slope from spirals through dwarfs. The dwarfs show some evidence of ram-pressure stripping by the intracluster medium, but as a group do not seem to be stripped more heavily than spirals. There is no evidence of mass segregation even for the very low mass dwarfs versus giant spirals.

Hoffman, G. Lyle↗
NASA NTRS1989

Collisional and inertial dynamics of the ionospheric interchange instability

The dynamical properties and spectral characteristics of the ionospheric interchange instability in the collisional and inertial regimes are investigated numerically and analytically, using a two-dimensional fluid model. This model, which describes the collisional and inertial dynamics of the F region ionosphere, is similar to the models of Ott (1978) and Kintner and Seyler (1985). By numerically integrating the model equations, the nonlinear evolution of three interchange unstable configurations in the collisional and inertial regimes are followed, and their dynamical and spectral properties are studied. The solutions indicate that the dynamical properties of a collision-dominated regime are distinctly different from those of an inertia-dominated regime. The qualitative characteristics of a plasma bubble in both regime-types are described.

Zargham, S.↗
DOE OSTI2019

Dynamic mechanical properties, thermal and heat resistance of multiblock co-poly(urethane-imide) films with graphene and tungsten disulfide

Organic-inorganic composites filled with nanoscale graphene and tungsten disulfide particles using thermoelastoplastic multiblock co-poly(urethane-imide)s as polymer matrices were obtained. The matrix polymers were the products of the polycondensation of 1,3-bis-(3′,4-dicarboxyphenoxy)benzene dianhydride, 1,4-bis(aminophenoxy)diphenyl sulfone, and two aliphatic polyesters terminated by 2,4-toluene diisocyanate, namely, polypropylene glycol (M{sub n} = 2300) and poly(ethylene adipate) (M{sub n} = 2700). The weight fraction of aromatic segments in samples of co-poly(urethane-imide)s differed by a factor of two. Obtained composites were investigated by TGA, DSC, and DMA methods.

77 NANOSCIENCE AND NANOTECHNOLOGY↗