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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

H I studies of the sculptor group galaxies

Results from large-scale mapping of the H I gas in the Sculptor group are presented. From this kinematic analysis, a mean global (M/L sub B) approx. equals 9 solar maximum/solar luminosity (at the last observed velocity point) is found for the individual galaxies. This is only a factor approx. 10 smaller than the (M/L sub B) dyn approx. equals 90 solar maximum/solar luminosity derived from a dynamical study of the whole group. The parameters derived from the mass models suggest that most of the unseen matter has to be concentrated around the luminous galaxies. Under the assumption that the Sculptor group is a virialized system and that all the mass is associated with the galaxies, an upper limit of approx. 40 kpc is derived for the size of the dark halos present in the five late-type spirals of the group.

Carignan, Claude↗
NASA NTRS2009

Large-Eddy Simulation: Current Capabilities, Recommended Practices, and Future Research

This paper presents the results of an activity by the Large Eddy Simulation (LES) Working Group of the AIAA Fluid Dynamics Technical Committee to (1) address the current capabilities of LES, (2) outline recommended practices and key considerations for using LES, and (3) identify future research needs to advance the capabilities and reliability of LES for analysis of turbulent flows. To address the current capabilities and future needs, a survey comprised of eleven questions was posed to LES Working Group members to assemble a broad range of perspectives on important topics related to LES. The responses to these survey questions are summarized with the intent not to be a comprehensive dictate on LES, but rather the perspective of one group on some important issues. A list of recommended practices is also provided, which does not treat all aspects of a LES, but provides guidance on some of the key areas that should be considered.

Georgiadis, Nicholas J.↗
DOE OSTI2015

A framework for stochastic simulations and visualization of biological electron-transfer dynamics

Electron transfer (ET) dictates a wide variety of energy-conversion processes in biological systems. Visualizing ET dynamics could provide key insight into understanding and possibly controlling these processes. We present a computational framework named VizBET to visualize biological ET dynamics, using an outer-membrane Mtr–Omc cytochrome complex in Shewanella oneidensis MR-1 as an example. Starting from X-ray crystal structures of the constituent cytochromes, molecular dynamics simulations are combined with homology modeling, protein docking, and binding free energy computations to sample the configuration of the complex as well as the change of the free energy associated with ET. This information, along with quantum-mechanical calculations of the electronic coupling, provides inputs to kinetic Monte Carlo (KMC) simulations of ET dynamics in a network of heme groups within the complex. Visualization of the KMC simulation results has been implemented as a plugin to the Visual Molecular Dynamics (VMD) software. Finally, VizBET has been used to reveal the nature of ET dynamics associated with novel nonequilibrium phase transitions in a candidate configuration of the Mtr–Omc complex due to electron–electron interactions.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1974

Silverton Conference on Applications of the Zero Gravity Space Shuttle Environment to Problems in Fluid Dynamics

The possible utilization of the zero gravity resource for studies in a variety of fluid dynamics and fluid-dynamic related problems was investigated. A group of experiments are discussed and described in detail; these include experiments in the areas of geophysical fluid models, fluid dynamics, mass transfer processes, electrokinetic separation of large particles, and biophysical and physiological areas.

Eisner, M.↗
NASA NTRS1991

KC-135 materials handling robotics

Robot dynamics and control will become an important issue for implementing productive platforms in space. Robotic operations will become necessary for man-tended stations and for efficient performance of routine operations in a manned platform. The current constraints on the use of robotic devices in a microgravity environment appears to be due to an anticipated increase in acceleration levels due to manipulator motion and for safety concerns. The objective of this study will be to provide baseline data to meet that need. Most texts and papers dealing with the kinematics and dynamics of robots assume that the manipulator is composed of joints separated by rigid links. However, in recent years several groups have begun to study the dynamics of flexible manipulators, primarily for applying robots in space and for improving the efficiency and precision of robotic systems. Robotic systems which are being planned for implementation in space have a number of constraints to overcome. Additional concepts which have to be worked out in any robotic implementation for a space platform include teleoperation and degree of autonomous control. Some significant results in developing a robotic workcell for performing robotics research on the KC-135 aircraft in preperation for space-based robotics applications in the future were generated. In addition, it was shown that TREETOPS can be used to simulate the dynamics of robot manipulators for both space and ground-based applications.

Workman, Gary L.↗
DOE OSTI2016

A theoretical study of the relaxation of a phenyl group chemisorbed to an RDX freestanding thin film

Energy relaxation from an excited phenyl group chemisorbed to the surface of a crystalline thin film of α-1,3,5-trinitro-1,3,5-triazacyclohexane (α-RDX) at 298 K and 1 atm is simulated using molecular dynamics. Two schemes are used to excite the phenyl group. In the first scheme, the excitation energy is added instantaneously as kinetic energy by rescaling momenta of the 11 atoms in the phenyl group. In the second scheme, the phenyl group is equilibrated at a higher temperature in the presence of static RDX geometries representative of the 298 K thin film. An analytical model based on ballistic phonon transport that requires only the harmonic part of the total Hamiltonian and includes no adjustable parameters is shown to predict, essentially quantitatively, the short-time dynamics of the kinetic energy relaxation (∼200 fs). The dynamics of the phenyl group for times longer than about 6 ps follows exponential decay and agrees qualitatively with the dynamics described by a master equation. Long-time heat propagation within the bulk of the crystal film is consistent with the heat equation.

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

Comparison of Arctic and Antarctic Stratospheric Climates in Chemistry Versus No‐Chemistry Climate Models

Using nine chemistry-climate and eight associated no-chemistry models, we investigate the persistence and timing of cold episodes occurring in the Arctic and Antarctic stratosphere during the period 1980–2014. We find systematic differences in behavior between members of these model pairs. In a first group of chemistry models whose dynamical configurations mirror their no-chemistry counterparts, we find an increased persistence of such cold polar vortices, such that these cold episodes often start earlier and last longer, relative to the times of occurrence of the lowest temperatures. Also the date of occurrence of the lowest temperatures, both in the Arctic and the Antarctic, is often delayed by 1–3 weeks in chemistry models, versus their no-chemistry counterparts. This behavior exacerbates a widespread problem occurring in most or all models, a delayed occurrence, in the median, of the most anomalously cold day during such cold winters. In a second group of model pairs there are differences beyond just ozone chemistry. In particular, here the chemistry models feature more levels in the stratosphere, a raised model top, and differences in non-orographic gravity wave drag versus their no-chemistry counterparts. Such additional dynamical differences can completely mask the above influence of ozone chemistry. The results point toward a need to retune chemistry-climate models versus their no-chemistry counterparts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Structural dynamics in complex liquids studied with multidimensional vibrational spectroscopy

The development of new sustainable energy sources is linked to our understanding of the molecular properties of water and aqueous solutions. Energy conversion, storage, and transduction processes, particularly those that occur in biology, fuel cells, and batteries, make use of water for the purpose of moving energy in the form of charges and mediating the redox chemistry that allows this energy to be stored as and released from chemical bonds. To build our fundamental knowledge in this area, this project supports work in the Tokmakoff group to investigate the molecular dynamics of water’s hydrogen bond network, and how these dynamics influence its solutes and the mechanism of proton transport in water. To reach the goals of this grant, we developed experiments to observe molecular dynamics in water as directly as possible, using ultrafast multidimensional vibrational spectroscopy. We excite and probe broad vibrational resonances of water, molecular solutes, and protons in water. By correlating how molecules evolve from an initial excitation frequency to a final frequency, we can describe the underlying molecular dynamics. Theoretical modeling of the data with the help of computational spectroscopy coupled with molecular dynamics simulations provided the atomistic insight in these studies.

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

The helix⁻inversion mechanism in double₋stranded helical oligomers bridged by rotary cyclic boronate esters

Attracted by the numerous regulatory functions of double-helical biopolymers such as DNA, many researchers have synthesized various double-helical systems. A recently synthesized double-stranded helical oligomer covalently bridged by rotary boronate esters (BBDD) was shown to undergo helix-inversion that might serve as platform to design rotor systems. Yet, the detailed helix-inversion mechanism could not be investigated experimentally. Direct molecular dynamics simulations based on density-functional tight-binding energies and gradients computed on-the-fly reveal that disentanglement to the unraveled form and following exchange of the twisted terminal trimethylsilyl (TMS) groups are prerequisites for the observed helix-inversion. The possibility of mean force confirms that the originally assumed “concurrent” rotation of the boronate esters and the helix-inversion involves shorter time scale “step-wise” processes, triggered by the disentanglement and exchange of the TMS groups. These results suggest that inversion dynamics of double-helical molecules such as BBDD may be controllable by chemical fine-tuning of the terminal groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

The Origin and Distribution of Heavy Elements in HCG 62

We present recent data on the compact group HCG 62 taken with AXAF CCD Imaging Spectrometer-S (ACIS-S) on Chandra. The sparseness of groups and their relatively simple dynamical history allow the properties of the Intergalatic Medium (IGM) to be more directly related to galaxy evolution than may be possible in clusters, and their lower gas temperatures produce strong lines from a broader range of elements than is the case in hotter clusters. This observation exploits the high X-ray brightness of HCG 62 to determine accurately the abundances of heavy elements as a function of position in the group, to test whether abundance variations are associated with individual galaxies, and to trace the origin of the enrichment.

Vrtilek, Jan↗
DOE OSTI2025

Quantifying the Resolution Sensitivity of the Kain–Fritsch Scheme Across the Gray Zone by Isolating Interactions: A TWP‐ICE Case Study

The resolution sensitivity of the Kain–Fritsch (KF) convection scheme and the role of interactions between the physics and dynamics within the gray zone (<10 km) were investigated using the Separate Physics and Dynamics Experiment (SPADE) framework. Two groups of experiments were conducted using the Weather Research and Forecasting (WRF) model via traditional (Tradition) runs and SPADE runs with resolutions of 1, 2, 4, and 8 km during the wet period of the Tropical Warm Pool–International Cloud Experiment (TWP‐ICE). Results show that the KF scheme simulates the weakened convective processes well as the resolution increases in both groups, and the changes in the convective variables with resolution in SPADE are smaller than in the Tradition group. This indicates the important effects of interactions between model components on convection parameterizations as the resolution changes. Additionally, the microphysics variables remain nearly unchanged with resolution in SPADE and weaken slightly in Tradition as the resolution decreases, suggesting the relatively weaker influences of model interactions for the resolved‐cloud parameterization. Therefore, the scale‐aware behavior of KF scheme is further strengthened in Tradition runs, primarily through inhibiting the strength of stratiform processes through physics–dynamics interactions and physical components.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A new moment-based general-relativistic neutrino-radiation transport code: Methods and first applications to neutron star mergers

ABSTRACT We present a new moment-based energy-integrated neutrino transport code for neutron star merger simulations in general relativity. In the merger context, ours is the first code to include Doppler effects at all orders in υ/c, retaining all non-linear neutrino–matter coupling terms. The code is validated with a stringent series of tests. We show that the inclusion of full neutrino–matter coupling terms is necessary to correctly capture the trapping of neutrinos in relativistically moving media, such as in differentially rotating merger remnants. We perform preliminary simulations proving the robustness of the scheme in simulating ab-initio mergers to black hole collapse and long-term neutron star remnants up to ${\sim }70\,$ ms. The latter is the longest dynamical space-time, 3D, general relativistic simulations with full neutrino transport to date. We compare results obtained at different resolutions and using two different closures for the moment scheme. We do not find evidences of significant out-of-thermodynamic equilibrium effects, such as bulk viscosity, on the post-merger dynamics or gravitational wave emission. Neutrino luminosities and average energies are in good agreement with theory expectations and previous simulations by other groups using similar schemes. We compare dynamical and early wind ejecta properties obtained with M1 and with our older neutrino treatment. We find that the M1 results have systematically larger proton fractions. However, the differences in the nucleosynthesis yields are modest. This work sets the basis for future detailed studies spanning a wider set of neutrino reactions, binaries, and equations of state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

DYNAMICAL MASS MEASUREMENT OF THE YOUNG SPECTROSCOPIC BINARY V343 NORMAE AaAb RESOLVED WITH THE GEMINI PLANET IMAGER

We present new spatially resolved astrometry and photometry from the Gemini Planet Imager of the inner binary of the young multiple star system V343 Normae, which is a member of the β Pictoris (β Pic) moving group. V343 Normae comprises a K0 and mid-M star in a ∼4.5 year orbit (AaAb) and a wide 10″ M5 companion (B). By combining these data with archival astrometry and radial velocities we fit the orbit and measure individual masses for both components of M{sub Aa}=1.10±0.10 M{sub ⊙} and M{sub Ab}=0.290±0.018 M{sub ⊙}. Comparing to theoretical isochrones, we find good agreement for the measured masses and JHK band magnitudes of the two components consistent with the age of the β Pic moving group. We derive a model-dependent age for the β Pic moving group of 26 ± 3 Myr by combining our results for V343 Normae with literature measurements for GJ 3305, which is another group member with resolved binary components and dynamical masses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Lagrangian and Dirac constraints for the ideal incompressible fluid and magnetohydrodynamics

The incompressibility constraint for fluid flow was imposed by Lagrange in the so-called Lagrangian variable description using his method of multipliers in the Lagrangian (variational) formulation. An alternative is the imposition of incompressibility in the Eulerian variable description by a generalization of Dirac’s constraint method using noncanonical Poisson brackets. Here it is shown how to impose the incompressibility constraint using Dirac’s method in terms of both the canonical Poisson brackets in the Lagrangian variable description and the noncanonical Poisson brackets in the Eulerian description, allowing for the advection of density. Both cases give the dynamics of infinite-dimensional geodesic flow on the group of volume preserving diffeomorphisms and explicit expressions for this dynamics in terms of the constraints and original variables is given. Since Lagrangian and Eulerian conservation laws are not identical, comparison of the various methods is made.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

De-biased populations of Kuiper belt objects from the deep ecliptic survey

The Deep Ecliptic Survey (DES) was a survey project that discovered hundreds of Kuiper Belt objects from 1998 to 2005. Extensive follow-up observations of these bodies has yielded 304 objects with well-determined orbits and dynamical classifications into one of several categories: Classical, Scattered, Centaur, or 16 mean-motion resonances with Neptune. The DES search fields are well documented, enabling us to calculate the probability on each frame of detecting an object with its particular orbital parameters and absolute magnitude at a randomized point in its orbit. The detection probabilities range from a maximum of 0.32 for the 3:2 resonant object 2002 GF {sub 32} to a minimum of 1.5 × 10{sup –7} for the faint Scattered object 2001 FU {sub 185}. By grouping individual objects together by dynamical classes, we can estimate the distributions of four parameters that define each class: semimajor axis, eccentricity, inclination, and object size. The orbital element distributions (a, e, and i) were fit to the largest three classes (Classical, 3:2, and Scattered) using a maximum likelihood fit. Using the absolute magnitude (H magnitude) as a proxy for the object size, we fit a power law to the number of objects versus H magnitude for eight classes with at least five detected members (246 objects). The Classical objects are best fit with a power-law slope of α = 1.02 ± 0.01 (observed from 5 ≤ H ≤ 7.2). Six other dynamical classes (Scattered plus five resonances) have consistent magnitude distribution slopes with the Classicals, provided that the absolute number of objects is scaled. Scattered objects are somewhat more numerous than Classical objects, while there are only a quarter as many 3:2 objects as Classicals. The exception to the power law relation is the Centaurs, which are non-resonant objects with perihelia closer than Neptune and therefore brighter and detectable at smaller sizes. Centaurs were observed from 7.5 < H < 11, and that population is best fit by a power law with α = 0.42 ± 0.02. This is consistent with a knee in the H-distribution around H = 7.2 as reported elsewhere. Based on the Classical-derived magnitude distribution, the total number of objects (H ≤ 7) in each class is: Classical (2100 ± 300 objects), Scattered (2800 ± 400), 3:2 (570 ± 80), 2:1 (400 ± 50), 5:2 (270 ± 40), 7:4 (69 ± 9), 5:3 (60 ± 8). The independent estimate for the number of Centaurs in the same H range is 13 ± 5. If instead all objects are divided by inclination into 'Hot' and 'Cold' populations, following Fraser et al., we find that α{sub Hot} = 0.90 ± 0.02, while α{sub Cold} = 1.32 ± 0.02, in good agreement with that work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Unmixing Symmetries

The low-lying spectra of atomic nuclei display diverse behaviors, for example, rotational bands, which can be described phenomenologically by simple symmetry groups such as spatial SU(3). This leads to the idea of dynamical symmetry, where the Hamiltonian commutes with the Casimir operator(s) of a group, and is block diagonal in subspaces defined by the group’s irreducible representations or irreps. Detailed microscopic calculations, however, show these symmetries are in fact often strongly mixed and the wave function fragmented across many irreps. More commonly, the fragmentation across members of a band are similar, which is called a quasidynamical symmetry. In this Letter I explicitly, albeit numerically, construct unitary transformations from a quasidynamical symmetry to a dynamical symmetry, adapting the similarity renormalization group (SRG) in order to transform away the symmetry-mixing parts of the Hamiltonian. In this work, the standard SRG produces unsatisfactory results, forcing the induced dynamical symmetry to be dominated by high-weight irreps irrespective of the original decomposition. Using spectral distribution theory to rederive and diagnose standard SRG, I introduce a new form of SRG. The new SRG transforms a quasidynamical symmetry to a dynamical symmetry, that is, unmixes the mixed symmetries, with intuitively more appealing results.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

We report a combined experimental and theoretical investigation of the ultrafast internal conversion (IC) and intersystem crossing (ISC) dynamics of two thiopyridone (TP) isomers in solution. Our study used ultrafast transient X-ray absorption spectroscopy (XAS) at the sulfur K-edge, in conjunction with electronic excited state surface hopping molecular dynamics and simulations of the excited state XAS, to investigate the impact of the functional group substitution pattern and solvent on the dynamics of IC and ISC. The combination of the localized X-ray probe and the simulation results enables, in part, the differentiation between ππ* and nπ* character excited states, as well as singlet and triplet states. Access to nπ* character excitations has particular value since they often prove challenging to assess with optical spectroscopy. For 2-TP, the photoexcited S 2 (ππ*) state rapidly undergoes IC to the S 1 (nπ*) state below the instrument response time, followed by ISC to the T 1 (ππ*) state on a timescale of 600 fs in acetonitrile. For 4-TP, the timescale of S 2 to S 1 IC increases to 330 fs and the timescale of ISC increases to more than 10 ps. The differences between isomers are rationalized by considering the key role of the, nπ* intermediates in mediating the intersystem crossing of these systems. Varying the substitution pattern of the molecule can stabilize or destabilize these intermediates leading to the increase in ISC rate in the ortho isomer as compared to the para isomer, while changing the solvent from acetonitrile to water had minimal effect on the electronic excited state relaxation mechanism.

Garratt, Douglas [SLAC National Accelerator Labora↗
NASA NTRS1991

Aging and the complexity of cardiovascular dynamics

Biomedical signals often vary in a complex and irregular manner. Analysis of variability in such signals generally does not address directly their complexity, and so may miss potentially useful information. We analyze the complexity of heart rate and beat-to-beat blood pressure using two methods motivated by nonlinear dynamics (chaos theory). A comparison of a group of healthy elderly subjects with healthy young adults indicates that the complexity of cardiovascular dynamics is reduced with aging. This suggests that complexity of variability may be a useful physiological marker.

Non-NASA Center↗