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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The effects of space charge on the dynamics of the booster synchrotron in the Jefferson Lab EIC

Optimization of the booster synchrotron design to operate in the extreme space-charge dominated regime is proposed. This study is motivated by the ultra-high luminosity promised by the JLEIC accelerator complex, which poses several beam dynamics and lattice design challenges for its individual components. We examine the effects of space charge on the dynamics of the booster synchrotron for the proposed JLEIC electron ion collider. This booster will inject and accumulate protons and heavy ions at an energy of 285 MeV and then engage in a process of acceleration and electron cooling to bring it to its extraction energy of 7 GeV. This would then be sent into the ion collider ring part of JLEIC. In order to examine the effects of space charge on the dynamics of this process we use the software SYNERGIA. We model both the initial coasting beam as well as proposed acceleration bunch properties to evaluate the best methods of creating the JLEIC beam.

Nissen, Edith↗
DOE OSTI2018

Special Issue: Microbial Community Modeling: Prediction of Microbial Interactions and Community Dynamics

Microbial communities are networks of species, the interaction structure of which dynamically reorganizes in a varying environment. Even in a static condition, community dynamics are often difficult to predict due to highly nonlinear interspecies interactions. Understanding fundamental principles of microbial interactions is therefore key for predicting and harnessing community function and properties. As extensively reviewed previously, mathematical models and computational methods that can predictively link interactions to community behaviors are indispensable tools for achieving this goal. This Special Issue of Processes collects eleven papers from lead scientists and researchers active in the area under the topic of “Microbial Community Modeling: Prediction of Microbial Interactions and Community Dynamics.” The collected papers cover various topics of interest: 1) two review/opinion papers discussing recent advances in biofilm modeling and specific issues for successful collaboration between experimentalists and theorists, 2) one paper on the dynamics of complex environmental communities, 3) six papers dealing with fundamental aspects of microbial interactions and stability in model communities, and 4) two papers on the development and utilization of microbial consortia for biotechnology applications.

Song, Hyun-Seob (ORCID:0000000221546358)↗
DOE OSTI2020

Dynamical Classification of Trans-Neptunian Objects Detected by the Dark Energy Survey

The outer solar system contains a large number of small bodies (known as trans-Neptunian objects or TNOs) that exhibit diverse types of dynamical behavior. The classification of bodies in this distant region into dynamical classes—subpopulations that experience similar orbital evolution—aids in our understanding of the structure and formation of the solar system. In this work, we propose an updated dynamical classification scheme for the outer solar system. This approach includes the construction of a new (automated) method for identifying mean motion resonances. We apply this algorithm to the current data set of TNOs observed by the Dark Energy Survey (DES) and present a working classification for all of the DES TNOs detected to date. Our classification scheme yields 1 inner centaur, 19 outer centaurs, 21 scattering disk objects, 47 detached TNOs, 48 securely resonant objects, 7 resonant candidates, and 97 classical belt objects. Among the scattering and detached objects, we detect 8 TNOs with semimajor axes greater than 150 au.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

Portable dynamic pressure generator for static and dynamic calibration of in situ pressure transducers

A portable dynamic pressure generator was developed to meet the requirements of determining the dynamic sensitivities of in situ pressure transducers at low frequencies. The device is designed to operate in a frequency range of 0 to 100 Hz, although it was only tested up to 30 Hz, and to generate dynamic pressures up to 13.8 kPa (2 psi). A description of the operating characteristics and instrumentation used for pressure, frequency, and displacement measurements is given. The pressure generator was used to statically and dynamically calibrate transducers. Test results demonstrated that a difference an exist between the static and dynamic sensitivity of a transducer, confirming the need for dynamic calibrations of in situ pressure transducers.

Bolt, P. A.↗
NASA NTRS1993

Flight-vehicle materials, structures, and dynamics - Assessment and future directions. Vol. 5 - Structural dynamics and aeroelasticity

Various papers on flight vehicle materials, structures, and dynamics are presented. Individual topics addressed include: general modeling methods, component modeling techniques, time-domain computational techniques, dynamics of articulated structures, structural dynamics in rotating systems, structural dynamics in rotorcraft, damping in structures, structural acoustics, structural design for control, structural modeling for control, control strategies for structures, system identification, overall assessment of needs and benefits in structural dynamics and controlled structures. Also discussed are: experimental aeroelasticity in wind tunnels, aeroservoelasticity, nonlinear aeroelasticity, aeroelasticity problems in turbomachines, rotary-wing aeroelasticity with application to VTOL vehicles, computational aeroelasticity, structural dynamic testing and instrumentation.

Noor, Ahmed K.↗
NASA NTRS2005

The Influence of Dynamic Contact Angle on Wetting Dynamics

When surface tension forces dominate, and regardless of whether the situation is static or dynamic, the contact angle (the angle the interface between two immiscible fluids makes when it contacts a solid) is the key parameter that determines the shape of a fluid-fluid interface. The static contact angle is easy to measure and implement in models predicting static capillary surface shapes and such associated quantities as pressure drops. By contrast, when the interface moves relative to the solid (as in dynamic wetting processes) the dynamic contact angle is not identified unambiguously because it depends on the geometry of the system Consequently, its determination becomes problematic and measurements in one geometry cannot be applied in another for prediction purposes. However, knowing how to measure and use the dynamic contact angle is crucial to determine such dynamics as a microsystem throughput reliably. In this talk we will present experimental and analytical efforts aimed at resolving modeling issues present in dynamic wetting. We will review experiments that show the inadequacy of the usual hydrodynamic model when a fluid-fluid meniscus moves over a solid surface such as the wall of a small tube or duct. We will then present analytical results that show how to parametrize these problems in a predictive manner. We will illustrate these ideas by showing how to implement the method in numerical fluid mechanical calculations.

Rame, Enrique↗
NASA NTRS2006

Overview of Dynamic Test Techniques for Flight Dynamics Research at NASA LaRC (Invited)

An overview of dynamic test techniques used at NASA Langley Research Center on scale models to obtain a comprehensive flight dynamics characterization of aerospace vehicles is presented. Dynamic test techniques have been used at Langley Research Center since the 1920s. This paper will provide a partial overview of the current techniques available at Langley Research Center. The paper will discuss the dynamic scaling necessary to address the often hard-to-achieve similitude requirements for these techniques. Dynamic test techniques are categorized as captive, wind tunnel single degree-of-freedom and free-flying, and outside free-flying. The test facilities, technique specifications, data reduction, issues and future work are presented for each technique. The battery of tests conducted using the Blended Wing Body aircraft serves to illustrate how the techniques, when used together, are capable of characterizing the flight dynamics of a vehicle over a large range of critical flight conditions.

Owens, D. Bruce↗
NASA NTRSDate not supplied

Slosh-Induced Ullage Collapse Validation by Computational Fluid Dynamics and Application to In-space Propellant Dynamics

Ullage collapse predictions made using Computational Fluid Dynamics (CFD) were validated then made for an in-space cryogenic propellant unsettling application. Ullage collapse is the decrease in propellant tank pressure due to cooling of the ullage gas, which can be significant for cryogenic propulsion systems. Vehicles may be developed that are robust to temperature and pressure changes caused by heat leaks, e.g., propellant tanks with high maximum operation pressures, technologies yielding active thermal conditioning, and systems with ample pressurant for conditioning. These methods are robust because additional mass, cost, and complexity are used to address cryogenic fluid management (CFM). As vehicles are optimized for increased payload capacity, tracking of events such as ullage collapse and self-pressurization in tanks will become increasingly important for propellant inventory calculations. Some ullage collapse events can be studied through ground experimentation, but propellant unsettling in and around in-space coast mission phases must be studied in the absence of an acceleration field. Computational Fluid Dynamics is a powerful tool to address this need, enabling prediction of complex physics prior to flight. Validation of the chosen CFD tool and modeling methodology was done using data from a previously conducted subscale slosh-induced ullage collapse ground test performed in part by the Japan Aerospace Exploration Agency (JAXA). A small tank was partially filled with liquid nitrogen and pressurized with gaseous nitrogen at various temperatures. The tank was oscillated laterally to induce high amplitude slosh dynamics resulting in wave breakup. Successful qualitative validation of slosh wave dynamics and quantitative validation of ullage collapse promoted confidence in extending ullage collapse predictions to a flight application. Mechanisms of ullage collapse caused by main engine cutoff while in-space were identified. Both slosh dynamics leading to engine shutdown and body dynamics following shutdown were shown to contribute to propellant unsettling and ullage collapse.

J M Brodnick↗
DOE OSTI2015

Dynamic-range studies and improvements for multiplexed photonic Doppler velocimetry

This paper presents studies of the dynamic range achievable with multiplexed photonic Doppler velocimetry (MPDV) measurements, and demonstrates techniques to extend the dynamic range. Improved dynamic range for MPDV measurements is needed in order to track the velocity of the free surface behind a cloud of ejecta. Therefore, the authors have undertaken theoretical and experimental studies of factors affecting dynamic range, particularly in cases where the large number of MPDV probe points precludes high illumination power on each channel. To quantify the potential dynamic range of a given MPDV configuration, they introduce a metric called the frequency-domain number of bits, FNOB, which is less stringent than the formally defined equivalent number of bits (ENOB). This new metric is simple to compute in the lab, and it is well suited to conventional PDV analysis, which does not require digitizer phase coherence beyond tens of nanoseconds.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dynamic response of a freely rotating butterfly valve in the advanced test reactor − dynamic coefficients modeling

Here, in evaluating the water hammer issue pertaining to the primary-coolant-regulating butterfly valve in the Advanced Test Reactor, the dynamic fluid body interaction (DFBI) approach was implemented in the analysis covered in Part I. Although DFBI modeling accurately and simultaneously solved the dynamic motion of the valve’s disk along with the flow field of the surrounding fluid, it shed little light on the reason behind such motion. For Part II, the reacting torque of the fluid on the disk was decomposed into representations of the dynamic coefficients in terms of stiffness, damping, and added mass. These were evaluated via simulations with steady-state static (stiffness), constant angular speed (damping), and variable angular speed (added mass) disks. Substituting the dynamic coefficients into Newton’s second law enabled the response trajectories to be obtained. Stable (by average) and unstable equilibrium positions and thrust tendencies of the valve were determined based on the stiffness coefficient (or static torque), the response amplitude was dampened or enlarged by the damping coefficient (minorly affected by added mass), and the response frequency was altered by the damping and added mass coefficients. Although the dynamic coefficient approach renders slightly different trajectories, due to the averaging effect of the torque in comparison to the DFBI method, the overall trend of the response aligns with the DFBI simulation, thus confirming the conclusion in Part I that a fix to the current butterfly valve is necessary.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems

The emergence of experiments capable of probing quantum dynamics at the single-molecule level requires the development of new theoretical tools capable of simulating and analyzing these dynamics beyond an ensemble-averaged description. In this article, we present an efficient method for sampling and simulating the dynamics of the individual quantum systems that make up an ensemble and apply it to study the nonequilibrium dynamics of the ubiquitous spin-boson model. We generate an ensemble of single-system trajectories, and we analyze this trajectory ensemble using tools from classical statistical mechanics. Our results demonstrate that the dynamics of quantum coherence is highly heterogeneous at the single-system level due to variations in the initial bath configuration, which significantly affects the transient exchange of coherence between the system and its bath. Here, we observe that single systems tend to retain coherence over time scales longer than that of the ensemble. We also compute a novel thermodynamic entanglement entropy that quantifies a thermodynamic driving force favoring system–bath entanglement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region

Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Hydration dynamics in water clusters via quantum molecular dynamics simulations

We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of the non-cavity type model. Relaxation associated with cavity collapse presents, however, unique dynamical signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Local vibrational dynamics of hematite (α-Fe{sub 2}O{sub 3}) studied by extended x-ray absorption fine structure and molecular dynamics

The local vibrational dynamics of hematite (α-Fe{sub 2}O{sub 3}) has been investigated by temperature-dependent extended x-ray absorption fine structure spectroscopy and molecular dynamics simulations. The local dynamics of both the short and long nearest-neighbor Fe–O distances has been singled out, i.e., their local thermal expansion and the parallel and perpendicular mean-square relative atomic displacements have been determined, obtaining a partial agreement with molecular dynamics. No evidence of the Morin transition has been observed. More importantly, the strong anisotropy of relative thermal vibrations found for the short Fe–O distance has been related to its negative thermal expansion. The differences between the local dynamics of short and long Fe–O distances are discussed in terms of projection and correlation of atomic motion. As a result, we can conclude that the short Fe–O bond is stiffer to stretching and softer to bending than the long Fe–O bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantum mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ab initio two-component Ehrenfest dynamics

We present an ab initio two-component Ehrenfest-based mixed quantum/classical molecular dynamics method to describe the effect of nuclear motion on the electron spin dynamics (and vice versa) in molecular systems. The two-component time-dependent non-collinear density functional theory is used for the propagation of spin-polarized electrons while the nuclei are treated classically. We use a three-time-step algorithm for the numerical integration of the coupled equations of motion, namely, the velocity Verlet for nuclear motion, the nuclear-position-dependent midpoint Fock update, and the modified midpoint and unitary transformation method for electronic propagation. As a test case, the method is applied to the dissociation of H{sub 2} and O{sub 2}. In contrast to conventional Ehrenfest dynamics, this two-component approach provides a first principles description of the dynamics of non-collinear (e.g., spin-frustrated) magnetic materials, as well as the proper description of spin-state crossover, spin-rotation, and spin-flip dynamics by relaxing the constraint on spin configuration. This method also holds potential for applications to spin transport in molecular or even nanoscale magnetic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗