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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Ferromagnetic Nanoparticles of Ising Spin-1 with a Rubik’s Cube Structure: Monte Carlo Simulations

Using Monte Carlo simulations, magnetic properties of the ferromagnetic nanoparticles of Ising spin-1 are investigated in the framework of the Ising model. The system is considered to have a Rubik’s cube structure composed of nanocubes having an equivalent exchange coupling, while, between adjacent nanocubes, the exchange coupling is assumed to vary. Both size effects and system parameters’ influence on phase diagrams of the nanosystem are studied. Thus, the magnetic properties of the system such as the critical temperature, the magnetization, and the coercive field are computed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

Simulations of plasma structure evolution in the high-latitude ionosphere

The Naval Research Laboratory has recently developed a two-dimensional inertial, electrostatic code which has been successfully applied to the development and evolution of ionospheric structure driven by plasma instabilities. This code models the ionosphere and magnetosphere as a set of horizontal two-dimensional layers which are coupled by the vertical magnetic field lines at high latitudes. It is shown that the development of instability-generated structure can be strongly dependent on this coupling. For example, the influence of magnetospheric coupling on the E x B gradient drift instability is to retard the instability's growth and to isotropize density irregularities. The influence of ionospheric coupling on the Kelvin-Helmholtz instability is to retard its growth and to suppress vortex formation. This paper presents the results of numerical simulations of these instabilities and discusses their application to high-latitude ionospheric structure.

Huba, J. D.↗
NASA NTRS1982

A simulation language approach to structural interaction problems

Advantages and disadvantages of using simulation languages in solving structural problems are given. Structural and solid mechanics problems which have strong interactions with other disciplines are emphasized. An aeroservoelastic illustration is described with significant interactions between the dynamics of a flexible flight vehicle structure, the aerodynamics to which it is subjected, the dynamic flight equations, and the vehicle's servo-control system.

Cutchins, M. A.↗
DOE OSTI2021

The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer

Aptamers are short, single-stranded DNA or RNA oligonucleotide molecules that function as synthetic analogs of antibodies and bind to a target molecule with high specificity. Aptamer affinity entirely depends on its tertiary structure and charge distribution. Therefore, length and structure optimization are essential for increasing aptamer specificity and affinity. Here, we present a general optimization procedure for finding the most populated atomistic structures of DNA aptamers. Based on the existed aptamer LC-18 for lung adenocarcinoma, a new truncated LC-18 (LC-18t) aptamer LC-18t was developed. A three-dimensional (3D) shape of LC-18t was reported based on small-angle X-ray scattering (SAXS) experiments and molecular modeling by fragment molecular orbital or molecular dynamic methods. Molecular simulations revealed an ensemble of possible aptamer conformations in solution that were in close agreement with measured SAXS data. The aptamer LC-18t had stronger binding to cancerous cells in lung tumor tissues and shared the binding site with the original larger aptamer. The suggested approach reveals 3D shapes of aptamers and helps in designing better affinity probes.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1998

Global MHD Simulation of Mesoscale Structures at the Magnetospheric Boundary

The research carried out for this protocol was focused on the study of mesoscales structures at the magnetospheric boundary. We investigated three areas: (1) the structure of the magnetospheric boundary for steady solar wind conditions; (2) the dynamics of the dayside magnetospheric boundary and (3) the dynamics of the distant tail magnetospheric boundary. Our approach was to use high resolution three-dimensional global magnetohydrodynamic (MHD) simulations of the interaction of the solar wind with the Earth's magnetosphere. We first considered simple variations of the interplanetary conditions to obtain generic cases that helped us in establishing the basic cause and effect relationships for steady solar wind conditions. Subsequently, we used actual solar wind plasma and magnetic field parameters measured by an upstream spacecraft as input to the simulations and compared the simulation results with sequences of events observed by another or several other spacecraft located downstream the bow shock. In particular we compared results with observations made when spacecraft crossed the magnetospheric boundary.

Berchem, Jean↗
DOE OSTI2024

Capturing thin structures in VOF simulations with two-plane reconstruction

A novel interface reconstruction strategy for volume of fluid (VOF) methods is introduced that represents the liquid-gas interface as two planes that co-exist within a single computational cell. In comparison to the piecewise linear interface calculation (PLIC), this new algorithm greatly improves the accuracy of the reconstruction, in particular when dealing with thin structures such as films. The placement of the two planes requires the solution of a non-linear optimization problem in six dimensions, which has the potential to be overly expensive. Further, an efficient solution to this optimization problem is presented here that exploits two key ideas: an algorithm for extracting multiple plane orientations from transported surface data, and an efficient and mass-conserving distance-finding algorithm that accounts for two planes with arbitrary orientation. Additionally, a simple and robust strategy is presented to accurately represent the surface tension forces produced at the interface of subgrid-thickness films. The performance of this new VOF reconstruction is demonstrated on several test cases that illustrate the capability to handle arbitrarily thin films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Numerical Simulation of the Structure and Mechanical Properties of Silicene Layers on Graphite during the Lithium Ion Motion

The molecular dynamics method is applied to study structural and mechanical effects appearing during the lithium ion motion in a dc electric field along a planar channel formed by perfect silicene sheets and sheets containing vacancy-type defects. Mono-, di-, tri-, and hexavacancies of rather densely and uniformly filled silicene sheets are arranged one above the other on a graphite substrate. The times of Li{sup +} ion passage through silicene channels with various gaps are determined. The construction of Voronoi polyhedra and truncated polyhedrons, whose centers coincide with the moving ion position allowed revealing the structural features inherent to the two-dimensional layered structure. The nature of stresses appearing in silicene sheets most critical to ion motion over the channel is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1996

Finite Element Simulation of Smart Structures

Finite element equations representing the behavior of piezoelectric materials when bounded to a typical structure and used as sensors and actuators were developed. Emphasis was placed on generating sensor output equations of piezoelectric sensors and responses of a typical structure bonded with piezoelectric sensors and actuators on the basis of finite element formulation. The model can predict not only structural responses due to both mechanical and electrical loading but also electrical potential due to mechanical or thermal effects. The resulted finite element equations were then used for simple control design and performance evaluation. In the control algorithm, voltages coming out from piezoelectric sensors, which are proportional to strains at sensing locations, are taken as input. The voltages applied to the piezoelectric actuators are used as output. The feasibility of integrating control algorithm with the element routine developed herein and FEAP was demonstrated. In particular, optimal independent modal space control was implemented in a software package on the basis of finite element formulation. A rudimentary finite element-control algorithm package was also developed to evaluate the performance of candidate control laws. A few numerical simulations using the software package developed herein were given. The integrated software package will provide a design tool to address issues such as how adaptive smart systems will scale to a full size aircraft, the amount of piezoelectric materials and the powers needed to actuate it for desired performance. It will also provide a viable new structural control design concept for practical applications in large flexible structures such as aerospace vehicles and aircraft.

Cui, Y. Lawrence↗
DOE OSTI2021

Quasi-brittle porous material: Simulated effect of stochastic air void structure on compressive strength

Highlights: • A simulation procedure to study the effect of porosity on the compressive strength of a quasi-brittle material is introduced • Based on the simulated results, the relationship between compressive strength and air void fraction (porosity) is presented. • A linear relationship was achieved between the cubic root of porosity and the simulated compressive strength. The effect of porosity comprised of spherical air voids on the compressive strength of quasi-brittle material was studied via simulations. The simulated porous structures were based on pore size distributions of two mortar samples measured by X-ray microtomography. While the simulation method set practical limits on the size of sample, the base of the statistics was established by simulating 128 small structures generated by sampling from pore structures of two mortars. By studying the application of the classical strength-porosity formulas to the simulated data, a new simple model was formed. A linear relationship was achieved between the cubic root of air void fraction (porosity) and the simulated compressive strength. The reasons for scattering of simulated strength around fitted trend remained unresolved in this study; no clear dependence on pore number or other distribution properties was observed. With the presented simulation approach, the dependence of compressive strength on porosity is achieved independently of disturbances that occur in experimental studies creating understanding of compressional behavior of low porosity materials.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Soft Soil Impact Testing and Simulation of Aerospace Structures

In June 2007, a 38-ft/s vertical drop test of a 5-ft-diameter, 5-ft-long composite fuselage section that was retrofitted with a novel composite honeycomb Deployable Energy Absorber (DEA) was conducted onto unpacked sand. This test was one of a series of tests to evaluate the multi-terrain capabilities of the DEA and to generate test data for model validation. During the test, the DEA crushed approximately 6-in. and left craters in the sand of depths ranging from 7.5- to 9-in. A finite element model of the fuselage section with DEA was developed for execution in LS-DYNA, a commercial nonlinear explicit transient dynamic code. Pre-test predictions were generated in which the sand was represented initially as a crushable foam material MAT_CRUSHABLE_FOAM (Mat 63). Following the drop test, a series of hemispherical penetrometer tests were conducted to assist in soil characterization. The penetrometer weighed 20-lb and was instrumented with a tri-axial accelerometer. Drop tests were performed at 16-ft/s and crater depths were measured. The penetrometer drop tests were simulated as a means for developing a more representative soil model based on a soil and foam material definition MAT_SOIL_AND FOAM (Mat 5) in LS-DYNA. The model of the fuselage with DEA was reexecuted using the updated soil model and test-analysis correlations are presented.

Fasanella, Edwin L.↗
DOE OSTI2020

The effect of autoionization on the HBr + X 2 Π 3/2,1/2 state photoelectron angular distributions

A double-imaging photoelectron-photoion spectrometer and synchrotron radiation have been used to measure the HBr + X 2 Π 3/2 v + = 0, 1, 2 and the 2 Π 1/2 v + = 0 state photoelectron angular distributions, as characterized by the anisotropy parameter β , the total ion yield, and the threshold photoelectron spectrum. Particular attention has been focussed on the photon energy range between the 2 Π 3/2 and the 2 Π 1/2 spin–orbit components of the ground ionic state. This region encompasses Rydberg states, belonging to series converging onto the upper 2 Π 1/2 ionization limit, which may decay by autoionization into the 2 Π 3/2 ionization continuum. A detailed study has been performed on the effects of autoionization on the 2 Π 3/2 v + = 0 state photoelectron angular distributions. Furthermore, the observed energy dependent variations in the β -values exhibit a regular pattern that correlates with excitation into members of a very broad d-type Rydberg series. Additional rapid variations in the β -parameters, which occur over a narrow energy range, appear to coincide with sharp autoionizing Rydberg states belonging to s, p and d series. The present experimental results for the HBr + X 2 Π 3/2 v + = 0 state photoelectron anisotropy parameter are compared to previously reported theoretical predictions and to earlier studies of the Kr + 4p 5 2 P 3/2 state β -parameter. The threshold photoelectron spectrum of the X 2 Π 3/2 v + = 0 band exhibits partially resolved rotational structure. A simulation of this structure yields an ionization threshold of 11.6673 ± 0.0010 eV, which is consistent with previous measurements.

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

Insights into the structure and dynamics of K + ions at the muscovite–water interface from machine learning potential simulations

The surfaces of many minerals are covered by naturally occurring cations that become partially hydrated and can be replaced by hydronium or other cations when the surface is exposed to water or an aqueous solution. These ion exchange processes are relevant to various chemical and transport phenomena, yet elucidating their microscopic details is challenging for both experiments and simulations. Here, in this work, we make a first step in this direction by investigating the behavior of the native K + ions at the interface between neat water and the muscovite mica (001) surface with ab-initio -based machine learning molecular dynamics and enhanced sampling simulations. Our results show that the desorption of the surface K + ions in pure ion-free water has a significant free energy barrier irrespective of their local surface arrangement. In contrast, facile K + diffusion between mica’s ditrigonal cavities characterized by different Al/Si orderings is observed. This behavior suggests that the K + ions may favor a dynamic disordered surface arrangement rather than complete desorption when exposed to deionized water.

Ab-initio molecular dynamics↗
DOE OSTI2026

Full Waveform Inversion Tomography for Improved Seismic Waveform Simulations and Lithospheric Structure of Northwest China and Surrounding Regions

We report a new model of three-dimensional (3D) anisotropic seismic wavespeed structure of the lithospheric of northwestern China, western Mongolia and east }|ern Kazakhstan from full waveform inversion tomography using openly available broadband data. To investigate the efficacy of a conservative multiscale inversion methodology, we used a simple isotropic starting model.

58 GEOSCIENCES↗
NASA NTRS1974

Laboratory simulation of the structure of disturbed zones around bodies in space

Description of laboratory studies of certain aspects of the spacecraft/space plasma interaction regarding, in particular, the near and intermediate wake regions. The plasma wind tunnel facilities and the diagnostic techniques employed in these tests are described. Results are obtained which concern the variation of the normalized ion flux with normalized distance along the wake axis downstream from a conducting spherical body, the variation of the normalized width of the disturbed region with normalized distance downstream from the body center, and the location of the point of maximum ion current enhancement as a function of body potential.

Stone, N. H.↗