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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evolution of Robustness in Growing Random Networks

Networks are widely used to model the interaction between individual dynamic systems. In many instances, the total number of units and interaction coupling are not fixed in time, and instead constantly evolve. In networks, this means that the number of nodes and edges both change over time. Various properties of coupled dynamic systems, such as their robustness against noise, essentially depend on the structure of the interaction network. Therefore, it is of considerable interest to predict how these properties are affected when the network grows as well as their relationship to the growth mechanism. Here, we focus on the time evolution of a network’s Kirchhoff index. We derive closed-form expressions for its variation in various scenarios, including the addition of both edges and nodes. For the latter case, we investigate the evolution where single nodes with one or two edges connecting to existing nodes are added recursively to a network. In both cases, we derive the relations between the properties of the nodes to which the new node connects along with the global evolution of network robustness. In particular, we show how different scalings of the Kirchhoff index can be obtained as a function of the number of nodes. We illustrate and confirm this theory via numerical simulations of randomly growing networks.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2009

Control-Relevant Modeling, Analysis, and Design for Scramjet-Powered Hypersonic Vehicles

Within this paper, control-relevant vehicle design concepts are examined using a widely used 3 DOF (plus flexibility) nonlinear model for the longitudinal dynamics of a generic carrot-shaped scramjet powered hypersonic vehicle. Trade studies associated with vehicle/engine parameters are examined. The impact of parameters on control-relevant static properties (e.g. level-flight trimmable region, trim controls, AOA, thrust margin) and dynamic properties (e.g. instability and right half plane zero associated with flight path angle) are examined. Specific parameters considered include: inlet height, diffuser area ratio, lower forebody compression ramp inclination angle, engine location, center of gravity, and mass. Vehicle optimizations is also examined. Both static and dynamic considerations are addressed. The gap-metric optimized vehicle is obtained to illustrate how this control-centric concept can be used to "reduce" scheduling requirements for the final control system. A classic inner-outer loop control architecture and methodology is used to shed light on how specific vehicle/engine design parameter selections impact control system design. In short, the work represents an important first step toward revealing fundamental tradeoffs and systematically treating control-relevant vehicle design.

Rodriguez, Armando A.↗
DOE OSTI2023

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-metal charge transfer, represent prototypical systems for studying long-range electron-transfer reactions and understanding the role played by specific solute–solvent interactions in modulating the excited-state dynamics. Here, to tackle this problem, while achieving a statistically meaningful description of the solvent and of its relaxation, one needs a computational approach capable of handling large polynuclear transition-metal complexes, both in their ground and excited states, as well as the ability to follow their dynamics in several environments up to nanosecond time scales. Here, we present a mixed quantum classical approach, which combines large-scale molecular dynamics (MD) simulations based on an accurate quantum mechanically derived force field (QMD-FF) and self-consistent QMD polarized point charges, with IR and UV–vis spectral calculations to model the solvation dynamics and optical properties of a cyano-bridged trinuclear mixed-valence compound (trans-[(NC) 5 Fe III (μ-CN)Ru II (pyridine) 4 (μ-NC)Fe III (CN) 5 ] 4– ). We demonstrate the reliability of the QMD-FF/MD approach in sampling the solute conformational space and capturing the local solute–solvent interactions by comparing the results with higher-level quantum mechanics/molecular mechanics (QM/MM) MD reference data. The IR spectra calculated along the classical MD trajectories in different solvents correctly predict the red shift of the CN stretching band in the aprotic medium (acetonitrile) and the subtle differences measured in water and methanol, respectively. By explicitly including the solvent molecules around the cyanide ligands and calculating the thermal averaged absorption spectra using time-dependent density functional theory calculations within the Tamm–Dancoff approximation, the experimental solvatochromic shift is quantitatively reproduced going from water to methanol, while it is overestimated for acetonitrile. This discrepancy can likely be traced back to the lack of important dispersion interactions between the solvent cyano groups and the pyridine substituents in our micro solvation model. The proposed protocol is applied to the ground state in water, methanol, and acetonitrile and can be flexibly generalized to study excited-state nonequilibrium solvation dynamics.

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

Mega-Gauss Plasma Jet Creation Using a Ring of Laser Beams

Using 20 OMEGA laser beams at the Laboratory for Laser Energetics, University of Rochester, to irradiate a flat plastic target in a hollow ring configuration, we created supersonic cylindrical stable plasma jets with self-generated megagauss magnetic fields extending out to >4 mm. These well-collimated magnetized jets possess a number of distinct and novel properties that will allow us to study the dynamics, physical processes, and scaling properties of astrophysical jets with a dynamic range exceeding those of previous laboratory settings. The dimensionless parameters of these laboratory jets fall in the same regime as those of young stellar object jets. As a result, these jets will also provide new versatile laser-based platforms to study magnetized shocks, shear flows, and other plasma processes under controllable conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Mega-Gauss Plasma Jet Creation Using a Ring of Laser Beams

Using 20 OMEGA laser beams at the Laboratory for Laser Energetics, University of Rochester, to irradiate a flat plastic target in a hollow ring configuration, we created supersonic cylindrical stable plasma jets with self-generated megagauss magnetic fields extending out to >4 mm. These well-collimated magnetized jets possess a number of distinct and novel properties that will allow us to study the dynamics, physical processes, and scaling properties of astrophysical jets with a dynamic range exceeding those of previous laboratory settings. The dimensionless parameters of these laboratory jets fall in the same regime as those of young stellar object jets. These jets will also provide new versatile laser-based platforms to study magnetized shocks, shear flows, and other plasma processes under controllable conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1988

A novel approach to the modelling and control of flexible robot arms

A general dynamic model of a two-link Euler-Bernoulli beam flexible robot arm is presented in the form of partial-differential-integral equations. Observations are made on important properties of the dynamic model. The resulting infinite-dimensional system is then input-output decoupled and partially linearized by a diffeomorphic state transformation and nonlinear state feedback. The local stability issue is addressed for a one-link flexible robot arm.

Ding, Xuru↗
DOE OSTI2015

Mechanical properties of stanene under uniaxial and biaxial loading: A molecular dynamics study

Stanene, a graphene like two dimensional honeycomb structure of tin has attractive features in electronics application. In this study, we performed molecular dynamics simulations using modified embedded atom method potential to investigate mechanical properties of stanene. We studied the effect of temperature and strain rate on mechanical properties of α-stanene for both uniaxial and biaxial loading conditions. Our study suggests that with the increasing temperature, both the fracture strength and strain of the stanene decrease. Uniaxial loading in zigzag direction shows higher fracture strength and strain compared to the armchair direction, while no noticeable variation in the mechanical properties is observed for biaxial loading. We also found at a higher loading rate, material exhibits higher fracture strength and strain. These results will aid further investigation of stanene as a potential nano-electronics substitute.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Statistical Learning for Nonlinear Model Reduction from Local Simulations of Stochastic and Particle- and Agent-Based Systems

Stochastic physical systems across the sciences that have very high-dimensional state spaces, with a large number of fast degrees of freedom that force direct simulators to proceed by integration steps that are orders of magnitude smaller than events of interests (e.g., particle collisions). Examples range from molecular motion to dynamics of large populations of cells. A grand challenge in the simulation and understanding of such systems is the systematic construction of accurate, interpretable, reduced models, enabling faster simulations, revealing fundamental properties of the dynamics, and predicting phenomena of interest that the original simulator could not reached with sufficient accuracy or within a given computational budget. In this projected we developed novel statistical estimation/machine learning techniques for analyzing and building empirical reduced models for important families of high-dimensional stochastic systems, in particular: - we developed techniques for estimating interaction kernels in interacting particle- and agent-based systems, which are ubiquitous in Physics, Biology and many other sciences, given observed trajectories of the system; - we developed techniques for nonlinear model reduction for high-dimensional stochastic systems that have a small number of unknown, nonlinear slow variables, and a large number of fast modes, that are possibly of large magnitude, given observed short trajectories of the system in the form of bursts of trajectories from different initial conditions; - we developed novel techniques for estimating linear dynamical systems on graphs when both the dynamics and the underlying graph are unknown, and we have a sparse set of space-time observations; - we considered the problem of estimating an unknown nonlinear observation function of a standard process (e.g. Brownian motion), so that we can recognized if an observed dynamics is "just" a nonlinear version of a known dynamics; we also developed benchmarks for learning algorithms aimed at learning and classifying diffusion processes.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

Photochemical ozone overburden correction

One-half of the total ozone column is predominantly under photochemical control under all conditions except polar winter. The other half is dynamically controlled. Since the photochemical forcing is phased with the solar declination and modulated by air temperature variation in the upper stratosphere and the dynamic forcing is tied to wave activity in the upper troposphere, the total ozone column is a mixture of the two drivers. If the total ozone is used to infer a property of the dynamic field, namely the tropopause height, it is necessary to correct for the photochemical variations. It should be possible to remove the photochemical component of the total ozone by using SBUV profile information along the orbital track as long as the spatial variations are low frequency. The column integral above the Umkehr levels in the lower stratosphere are examined to determine the level where the spatial variability decreases to the expected photochemical range to find an approximate dividing line between photochemical and dynamic control. Given this a spherical harmonic function will be fitted to the ozone field and subtracted from the TOMS total ozone field. This residual field will then be correlated with tropopause height to determine whether an improvement is obtained over the total ozone correlation.

Stefanick, Michael↗
NASA NTRS1984

Unsolved problems in planetary ring dynamics

Voyager photographic data are used for microscopic and macroscopic analyses of the dynamics of the Saturn rings. Attention is given to particle collisions, local velocity dispersion, the particle size distribution, mechanisms governing the ring structure and interactive effects with Saturn satellite orbits. The mechanical properties and collision dynamics of the particles are discussed, along with models for perturbed and unperturbed disks. The forces involved and true scale of particle erosion are considered, as are instabilities in the rings, satellite torques, resonances, and the time scale for the evolution of the satellite orbits. Finally, the possibility that angular momentum exchanges are occurring between individual rings and satellite orbits is examined.

Borderies, N.↗
DOE OSTI2014

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential

We study a calcium aluminosilicate glass of composition (SiO{sub 2}){sub 0.60}(Al{sub 2}O{sub 3}){sub 0.10}(CaO){sub 0.30} by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structure and dynamics of ionic liquids: Trimethylsilylpropyl-substituted cations and bis(sulfonyl)amide anions

Ionic liquids with cationic organosilicon groups have been shownto have a number of useful properties, including reduced viscosities relative to the homologous cations with hydrocarbon substituents on the cations. Herein, we report structural and dynamical properties of four ionic liquids having a trimethylsilylpropyl functional group, including 1-methyl-3-trimethylsilylpropylimidazolium (Si–C 3 -mim + ) cation paired with three anions: bis(fluorosulfonyl)imide (FSI ), bis(trifluoromethanesulfonyl)imide (NTf${^–_2}$), and bis(pentafluoroethanesulfonyl)imide (BETI ), as well as the analogous N-methyl-Ntrimethylsilylpropylpyrrolidinium (Si–C 3 -pyrr + ) cation paired with NTf${^–_2}$. This choice of ionic liquids permits us to systematically study how increasing the size and hydrophobicity of the anions affects the structural and transport properties of the liquid. Structure factors for the ionic liquids were measured using high energy X-ray diffraction and calculated from molecular dynamics simulations. The liquid structure factors reveal first sharp diffraction peaks (FSDPs) for each of the four ionic liquids studied. Interestingly, the domain size for Si–C 3 -mim + /NTf${^–_2}$ indicated by the maxima for these peaks is larger than for the more polar ionic liquid with a similar chain length, 1-pentamethyldisiloxymethyl- 3-methyl-imidazolium bis(trifluoromethanesulfonyl)imide (SiOSi-mim + /NTf${^–_2}$. For the series of Si–C 3 -mim + ionic liquids, as the size of the anion increases, the position of FSDP indicates that the intermediate range order domains decrease in size, contrary to expectation. Diffusivities for the anions and cations are compared for a series of both hydrocarbon-substituted and siliconsubstituted cations. All of the anions show the same scaling with temperature, size, and viscosity, while the cations show two distinct trends—one for hydrocarbon-substituted cations and another for organosilicon-substituted cations, with the latter displaying increased friction.

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

Conjugation- and Aggregation-Directed Design of Covalent Organic Frameworks as White-Light-Emitting Diodes

2D covalent organic frameworks (COFs) have emerged as a promising class of organic luminescent materials due to their structural diversity, which allows the systematic tuning of organic building blocks to optimize emitting properties. However, a significant knowledge gap exists between the design strategy and the fundamental understanding of the key structural parameters that determine their photophysical properties. Here, in this work, we report two highly emissive sp 2 -C-COFs and the direct correlation of the structure (conjugation and aggregation) with their light absorption/emission, charge transfer (CT), and exciton dynamics, the key properties that determine their function as luminescent materials. We show that white light can be obtained by simply coating COFs on an LED strip or mixing the two COFs. Using the combination of time-resolved absorption and emission spectroscopy as well as computational prediction, we show that the planarity, conjugation, orientation of the dipole moment, and interlayer aggregation not only determine the light-harvesting ability of COFs but also control the exciton relaxation pathway and photoluminescent quantum yield.

14 SOLAR ENERGY↗
DOE OSTI2024

Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor

Modeling the various properties of liquid water, particularly its reactivity, has been a longstanding challenge for simulation methods. Recently, ab initio simulations based on density functional theory (DFT) have come to the fore as tenable methods for calculating the properties and reactivity of water, with varying degrees of success for different exchange-correlation functionals. In particular, hybrid-GGA and meta-GGA functionals have been shown to reproduce many of the structural, dynamical, and energetic properties of water to a high degree of accuracy relative to their computational cost. Here, we show that the dual descriptor (DD) measure of nucleophilicity and electrophilicity, which is sometimes used to elucidate organic chemistry reaction mechanisms, can also be used to characterize the reactivity of DFTsimulated liquid water. The DD is especially apt for understanding the reactivity of excess electrons with water as its calculation explicitly involves adding and removing an excess electron from a reference system. We use the DD to explore the reactivity of water simulated using three different DFT functionals: the LDA functional (LDA), a hybrid-GGA functional (PBE0), and a hybrid meta- GGA functional (SCAN0). Using the DD, we show that the SCAN0 functional with the standard 25% Hartree–Fock exchange produces simulated liquid water with many regions that are far more reactive than either PBE0 or LDA. To understand the implications of these highly reactive regions, we then add a strong nucleophile in the form of an excess electron and find that although PBE0 and LDA predict stable hydrated electrons, the excess electron reacts nearly instantaneously with SCAN0 water via proton abstraction to form a hydrogen atom and hydroxide ion. We show that the DD provides the ability to not only predict whether or not liquid water will react with a hydrated electron but also which particular waters will be involved solely from analyzing pure water configurations generated with each functional. We rationalize this result in terms of the known trap-seeking behavior of injected hydrated electrons, which are able to find the most electronegative region in bulk water. These results highlight the utility of the dual descriptor as a fast and interpretable method for investigating condensed-phase reactivity with excess electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Distributed control of large space antennas

A systematic way to choose control design parameters and to evaluate performance for large space antennas is presented. The structural dynamics and control properties for a Hoop and Column Antenna and a Wrap-Rib Antenna are characterized. Some results of the effects of model parameter uncertainties to the stability, surface accuracy, and pointing errors are presented. Critical dynamics and control problems for these antenna configurations are identified and potential solutions are discussed. It was concluded that structural uncertainties and model error can cause serious performance deterioration and can even destabilize the controllers. For the hoop and column antenna, large hoop and long meat and the lack of stiffness between the two substructures result in low structural frequencies. Performance can be improved if this design can be strengthened. The two-site control system is more robust than either single-site control systems for the hoop and column antenna.

Cameron, J. M.↗
NASA NTRS2012

Non-Equilibrium Properties from Equilibrium Free Energy Calculations

Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

Pohorille, Andrew↗
DOE OSTI2024

Thermally induced structural evolution and nanoscale interfacial dynamics in Bi-Sb-Te layered nanostructures

Layered chalcogenides, including Bi-Sb-Te ternary alloys and heterostructures, are renowned as thermoelectric and topological insulators and have recently been highlighted as plasmonic building blocks beyond noble metals. Here, we conduct joint in situ transmission electron microscopy and density functional theory calculations to investigate the temperature-dependent nanoscale dynamics and interfacial properties, identifying the role of native defects and edge configurations in the anisotropic sublimation of Bi 2 Te 3 -Sb 2 Te 3 heterostructures and Sb 2-x Bi x Te 3 alloys. We report structural dynamics, including edge evolution, layer-by-layer sublimation, and the formation and coalescence of thermally induced polygonal nanopores. These nanopores are initiated by preferential dissociation of tellurium, reducing thermal stability in heterostructures. Triangular and quasi-hexagonal configurations dominate nanopore structures in heterostructures. Our calculations reveal antisite defects (Te Sb and Te Bi ) as key players in defect-assisted sublimation. These findings enhance our understanding of nanoscale dynamics and assist in designing tunable low-dimensional chalcogenides.

Bi2Te3-Sb2Te3 heterostructure↗
DOE OSTI2021

Influence of shrub willow buffers strategically integrated in an Illinois corn-soybean field on soil health and microbial community composition

We report soil serves many important ecological functions and is an integral part of our existence as a society. However, concerns for soil health are growing globally, in part due to the negative impacts of agricultural management on soil resources. The production of perennial bioenergy crops on marginal land in row-crop production systems is one solution that could improve land-use efficiency and address the sustainability of cropland management. Because the relationship between crop management and the environment is complex, more research is needed to evaluate the potential benefits perennial bioenergy crop production has on soil health, as well as other ecosystem services. In this study, shrub willow buffers were strategically integrated into a corn-soybean cropping system with the main objective of reducing nitrate-N leaching from grain crop production while producing biomass for bioenergy. Two buffer systems (defined by landscape positions) were included for comparison, one on marginal land with exposure to nitrate-N leaching from upslope grain (southern plots) and one on fertile soils with less nitrate-N leaching potential (northern plots). Evaluation of soil (chemistry, bulk density, microbial community) and shrub willow vegetation properties ( fine roots, leaf litter decomposition, and nutrient uptake dynamics), showed that landscape position plays an important role in (1) the dynamics of soil chemical properties, (2) shrub willow's influence and productivity, and (3) the provision of additional ecosystem services such as reductions in nitrous oxide emissions and nitrate-N leaching. In addition, the combination of crop type and landscape position (N-grain, N-willow, S-grain, and S-willow) influenced the species composition of the soil microbial community, resulting in unique and identifiable communities. These results highlight the potential application of shrub willow buffers for ecosystem service provision and support of ecosystem processes; however, understanding the relationship between the microbial community, crop type, and landscape is important for understanding the sustainability of the design.

54 ENVIRONMENTAL SCIENCES↗