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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

The kinetics and dynamics of the coma of Halley's comet

This grant to the University of Michigan supported the efforts of Michael R. Combi to serve as a co-investigator in collaboration with a larger effort by the principal investigator, William Smyth of Atmospheric and Environmental Research, Inc. The overall objective of this project was to analyze in a self-consistent manner unique optical O((sup 1)D) and NH2 ultra-high resolution line profile data of excellent quality and other supporting lower-resolution spectral data for the coma of comet P/Halley by using highly developed and physically-based cometary coma models in order to determine and explain in terms of physical processes the actual dynamics and photochemical kinetics that occur in the coma. The justification for this work is that it provides a valuable and underlying physical base from which to interpret significantly different types of coma observations in a self-consistent manner and hence bring into agreement (or avoid) apparent inconsistencies that arise from non-physically based interpretations. The level of effort for the Michigan component amounted to less than three person-months over a planned period of three years. The period had been extended at no extra cost to four years because the Michigan grant and the AER contract did not have coincident time periods. An effort of somewhat larger scope was undertaken by the PI. The importance of the O((sup 1)D) profiles is that they provide a direct trace of the water distribution in comets. The line profile shape is produced by the convolution of the outflow velocity and thermal dispersion of the parent water molecules with the photokinetic ejection of the oxygen atoms upon photodissociation of the parent water molecules. Our understanding of the NH2 and its precursor ammonia are important for comet-to-comet composition variations as they relate to the cosmo-chemistry of the early solar nebula. Modeling of the distribution of NH2 is necessary in order to infer the ammonia production rates from NH2 observations.

Combi, Michael R.↗
DOE OSTI2018

Time-Resolved Thomson Scattering on Gas-Puff Z-Pinch Plasmas at Pinch Time

The conditions and dynamics of neon gas puff Z-pinch plasmas at pinch time are studied on a pulsed power generator with a current rise time of approximately 200-ns and 0.9-mA peak current. Radial tailoring of the gas puff massdensity profile using a triple-nozzle coaxial valve (two annular gas liners and a central jet) allows production of both more stable and less stable (with regard to the magneto-Rayleigh– Taylor instability) Z-pinch implosions. A 526.5-nm, 10-J Thomson scattering diagnostic laser enables probing of the flow dynamics and plasma conditions of these implosions with both spatial and temporal resolutions. The 2.2-ns laser pulse scatters from the plasma electrons and is carried by one optical fiber to a visible light streak camera, and by a bundle of optical fibers to a time-gated camera, both after spectral dispersion by 750-mm spectrometers. The streak camera, with a 10-ns full streak time, provides subnanosecond resolution of the evolution of the pinch plasma parameters through stagnation. The timegated camera provides spatially resolved spectra (across a field of view of 6.1 mm) at the same time as the streak. Scattering spectra suggest that temperatures are high at stagnation, with the ion temperature as much as three times higher than the electron temperature. Furthermore, we consider the possibility of nonthermal explanations for the broad scattering spectra and high effective ion temperature, including collisionality, implosion velocity distributions (velocity gradients), and small-scale hydrodynamic motion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Long-lived coherence in pentafluorobenzene as a probe of ππ{sup *} – πσ{sup *} vibronic coupling

The dynamics of pentafluorobenzene after femtosecond laser excitation to the optically bright ππ{sup *} first excited electronic state have been investigated by femtosecond time-resolved time-of-flight mass spectrometry and femtosecond time-resolved photoelectron imaging spectroscopy. The observed temporal profiles exhibit a bi-exponential decay behavior with a superimposed, long-lived, large-amplitude oscillation with a frequency of ν{sub osc} = 78–74 cm{sup −1} and a damping time of τ{sub D} = 5–2 ps. On the basis of electronic structure and quantum dynamics calculations, the oscillations have been shown to arise due to vibronic coupling between the optically bright ππ{sup *} state and the energetically close-lying optically dark πσ{sup *} state. The coupling leads to a pronounced double-well character of the lowest excited adiabatic potential energy surface along several out-of-plane modes of b{sub 1} symmetry. The optical electronic excitation initiates periodic wavepacket motion along these modes. In the out-of-plane distorted molecular configuration, the excited state acquires substantial πσ{sup *} character, thus modulating the ionization probability. The photoelectron spectra and the anisotropy of their angular distribution confirm the periodically changing electronic character. The ionizing probe laser pulse directly maps the coupled electron-nuclear motion into the observed signal oscillations.

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

Power-Law Entanglement and Hilbert Space Fragmentation in Nonreciprocal Quantum Circuits

Quantum circuits utilizing measurement to evolve a quantum wave function offer a new and rich playground to engineer unconventional entanglement dynamics. Here, in this work, we introduce a hybrid, nonreciprocal setup featuring a quantum circuit, whose updates are conditioned on the state of a classical dynamical agent. In our example the circuit is represented by a Majorana quantum chain controlled by a classical N-state Potts chain undergoing pair flips. The local orientation of the classical spins controls whether randomly drawn local measurements on the quantum chain are allowed or not. This imposes a dynamical kinetic constraint on the entanglement growth, described by the transfer matrix of an N-colored loop model. It yields an equivalent description of the circuit by an SU(N)-symmetric Temperley-Lieb Hamiltonian or by a kinetically constrained surface growth model for an N-component height field. For N = 2, we find a diffusive growth of the half-chain entanglement toward a stationary profile S(L) ~ L 1/2 for L sites. For N ≥ 3, the kinetic constraints impose Hilbert space fragmentation, yielding subdiffusive growth toward S(L) ~ L 0.57 . This showcases how the control by a classical dynamical agent can enrich the entanglement dynamics in quantum circuits, paving a route toward novel entanglement dynamics in nonreciprocal hybrid circuit architectures.

1-dimensional spin chains↗
NASA NTRSDate not supplied

Parameterization of Vertical Cloud Distribution from C3M and MERRA Data Using ML Method

Clouds play a key role in regulating the hydrological cycle and the Earth's radiative energy budget. However, global climate models (GCMs) with a horizontal grid spacing on the order of 100 km have limitations in representing sub-grid cloud dynamics with spatial scales on the order of 1 km, leading to potential uncertainties in cloud radiative feedback on the global scale. In our research, we will leverage the capabilities of Deep Machine Learning (DML) methods to construct parameterizations of sub-grid volumetric cloud fraction (VCF), which is the frequency of occurrence on a grid volume accumulated in the horizontal and vertical directions. Our investigation delves into the intricate relationship between VCF obtained from the NASA CALIPSO-CloudSat-CERES-MODIS (CCCM) satellite observation data and 3-D MERRA-2 reanalysis meteorological profiling data (e.g., wind, relative humidity, temperature). Through a comprehensive one-year data training utilizing the Sequence to Sequence DML method, we have successfully disentangled the complicated cloud formation dynamics across diverse meteorological conditions through a day-to-day analysis framework. Preliminary findings reveal promising statistical agreements in geographical and vertical distributions and seasonal variations of volumetric cloud fraction between ML prediction and satellite measurements. These results underscore the aptitude of our DML model to discern underlying cloud physical processes and accurately represent sub-grid cloud formation dynamics. Additionally, we have also employed trained neural network to analyze uncertainties arising from errors in meteorological data, further enhancing the robustness of our VCF parameterization.

Shan Zeng↗
DOE OSTI2022

Diffusion characteristics of water molecules in a lamellar structure formed by triblock copolymers

The distribution and diffusion of water molecules are playing important roles in determining self-assembly and transport properties of polymeric systems. Small-angle neutron scattering (SANS) experiments and molecular dynamics (MD) simulation have been applied to understand the distribution of water molecules and their dynamics in the lamellar membrane formed by Pluronic L62 block copolymers. Penetration of water molecules into the polyethylene oxide (PEO) layers of the membranes has been estimated using scattering length density (SLD) profiles obtained from SANS measurements, which agree well with the molecular distribution observed from MD simulations. The water diffusion coefficient at different regions of the lamellar membrane was further investigated using MD simulation. The diffusion characteristic shows a transition from normal to anomalous diffusion as the position of the water molecule changes from the bulk to PEO and to the polypropylene oxide (PPO) layer. Here we find that water molecules within the PEO or PPO layers follow subdiffusive dynamics, which can be interpreted by the model of fractional Brownian motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

How Silica Surface Chemistry Modulates Interfacial Water: Insights from Machine Learning Molecular Dynamics

Controlling water structure and dynamics at silica interfaces are central to a wide range of technologies, including protective oxide layers for solar water splitting and nanoporous membranes. In this work, we develop a machine learning interatomic potential, trained via active learning, to achieve ab initio accuracy for water confined between hydroxylated silica surfaces over a range of silanol coverages and slit widths. We find that partially hydroxylated surfaces (50 and 75% OH) support stronger water−surface hydrogen bonding and more extended interfacial density profiles than fully hydroxylated (100% OH) surfaces, indicating that increasing OH coverage does not necessarily strengthen interfacial hydrogenbond networks. Translational diffusion decreases approximately linearly with slit width and OH coverage, whereas rotational dynamics respond nonlinearly. In particular, at the smallest slit width of 5 Å, 75% OH coverage produces an enhanced local tetrahedral ordered interfacial network that strongly suppresses reorientation, while 100% coverage yields a crowded, disordered interfacial layer that also hinders rotation. In contrast, the 50% OH coverage is sufficiently sparse that it does not markedly alter water structure or dynamics under confinement. These results show that coupled control of pore size and surface chemistry enables nonlinear tuning of interfacial water structure and transport, providing a design strategy for optimizing porous silica for either enhanced interfacial stability and controlled reactivity or rapid and selective transport.

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

Strain-based in-situ study of anion and cation insertion into porous carbon electrodes with different pore sizes

The expansion of porous carbon electrodes in a room temperature ionic liquid (RTIL) is studied using in-situ atomic force microscopy (AFM). The effect of carbon surface area and pore size/pore size distribution on the observed strain profile and ion kinetics is examined. Also, the influence of potential scan rate on the strain response is investigated. By analyzing the strain data at various potential scan rates information on ion kinetics in the different carbon materials is obtained. Molecular dynamics (MD) simulations are performed to compare with and provide molecular insights into experimental results, which is the first MD work investigating the pressure exerted on porous electrodes under applied potential in a RTIL electrolyte. Using MD, the pressure exerted on the pore wall is calculated as a function of potential/charge for both a micropore (1.2 nm) and a mesopore (7.0 nm). The shape of the calculated pressure profile matches closely with the strain profiles observed experimentally.

atomic force microscopy↗
DOE OSTI2014

The dynamical fingerprint of core scouring in massive elliptical galaxies

The most massive elliptical galaxies have low-density centers or cores that differ dramatically from the high-density centers of less massive ellipticals and bulges of disk galaxies. These cores have been interpreted as the result of mergers of supermassive black hole binaries, which depopulate galaxy centers by gravitationally slingshotting central stars toward large radii. Such binaries naturally form in mergers of luminous galaxies. Here, we analyze the population of central stellar orbits in 11 massive elliptical galaxies that we observed with the integral field spectrograph SINFONI at the European Southern Observatory Very Large Telescope. Our dynamical analysis is orbit-based and includes the effects of a central black hole, the mass distribution of the stars, and a dark matter halo. We show that the use of integral field kinematics and the inclusion of dark matter is important to conclude on the distribution of stellar orbits in galaxy centers. Six of our galaxies are core galaxies. In these six galaxies, but not in the galaxies without cores, we detect a coherent lack of stars on radial orbits in the core region and a uniform excess of radial orbits outside of it: when scaled by the core radius r{sub b} , the radial profiles of the classical anisotropy parameter β(r) are nearly identical in core galaxies. Moreover, they quantitatively match the predictions of black hole binary simulations, providing the first convincing dynamical evidence for core scouring in the most massive elliptical galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Distance-dependent dielectric constant at the calcite/electrolyte interface: Implication for surface complexation modeling

Hypothesis: The electrical double layer formed at the mineral/electrolyte interface is often modeled using mean-field approaches based on a continuum description of the solvent whose dielectric constant is assumed to decrease monotonically with decreasing distance to the surface. In contrast, molecular simulations show that the solvent polarizability oscillates near the surface similar to the water density profile - as shown previously, for example, by Bonthuis et al. (D.J. Bonthuis, S. Gekle, R.R. Netz, Dielectric Profile of Interfacial Water and its Effect on Double-Layer Capacitance, Phys Rev Lett 107(16) (2011) 166102). Here, we showed that molecular and mesoscale pictures agree by spatially averaging the dielectric constant obtained from molecular dynamics simulations over the distances relevant to the mean-field representation. In addition, the values of capacitances used to describe the electrical double layer in Surface Complexation Models (SCMs) of the mineral/electrolyte interface can be estimated using molecularly informed spatially averaged dielectric constants and positions of hydration layers. Experiments: First, we used molecular dynamics simulations to model the calcite 101¯4/electrolyte interface. Next, by using atomistic trajectories, we calculated the distance-dependent static dielectric constant and water density in the direction normal to the. Finally, we applied spatial compartmentalization consistent with the model of parallel-plate capacitors connected in series to estimate SCM capacitances. Findings: Computationally expensive simulations are required to determine the dielectric constant profile of interfacial water near the mineral surface. On the other hand, water density profiles are readily assessable from much shorter simulation trajectories. Our simulations confirmed that dielectric and water density oscillations at the interface are correlated. Here, we parametrized linear regression models to estimate the dielectric constant directly from the local water density. This is a significant computational shortcut compared to slowly converging calculations relying on total dipole moment fluctuations. The amplitude of the interfacial dielectric constant oscillation can exceed the dielectric constant of the bulk water, suggesting an ice-like frozen state, but only if there are no electrolyte ions. The interfacial accumulation of electrolyte ions causes a decrease in the dielectric constant due to the reduction of water density and re-orientation of water dipoles in ion hydration shells. Finally, we show how to use the computed dielectric properties to estimate SCM's capacitances.

58 GEOSCIENCES↗
DOE OSTI2018

Heterogeneity of autophagic status in pancreatic β cells under metabolic stress

Highlights: • Autophagic status was analyzed in β cells of insulin-resistant mice as well as wild-type mice. • Pancreatic β cells are heterogeneous regarding their autophagic status. • Insulin resistance promotes the increased heterogeneity of autophagic status in β cells. Autophagy in β cells has been demonstrated to play a pivotal role in cellular homeostasis and the progression of glucose intolerance. Although autophagic activity is affected by metabolic stress both in vivo and in vitro, it remains unclear as to what extent the autophagic status in each β cell is different from its neighboring cells. To address this question, GFP-LC3 reporter mice, which can visualize the autophagic status of each β cell as green-fluorescent puncta, were crossed with obese diabetic db/db mice. Imaging of green-fluorescent puncta in the islets of GFP-LC3 mice revealed that β cells are a heterogeneous population, as the density of GFP-LC3 puncta in each cell was variable. Furthermore, the variability was greater in GFP-LC3; db/db mice than in non-diabetic GFP-LC3; db/+ mice. Furthermore, when GFP-LC3 mice were treated with a low dose of S961, which antagonizes insulin signaling without inducing overt hyperglycemia, the number of β cells with a high density of GFP puncta was increased, suggesting that insulin resistance affects autophagic status independently of glucose profiles. These results suggest that pancreatic β cells under metabolic stress are heterogeneous regarding their autophagic status, which provides insights into the cellular dynamics of each β cell rather than the whole β-cell population.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

The interactive indoor-outdoor building energy modeling for enhancing the predictions of urban microclimates and building energy demands

There is a lack of an urban building energy modeling framework that considers the influence of surrounding buildings and local urban climate on building thermal performance. This can lead to inaccurate results since the thermal performance of individual buildings is heavily influenced by their surrounding built and climatic environment. This study establishes an interactive indoor-outdoor building energy modeling method to enhance the predictions of urban microclimates and building energy demands by coupling an urban physics model with a physics-based building energy model. Validation of the interactive coupling scheme uses field measurement datasets. Parametric simulation and analysis are conducted to understand the influence of the roof-to-canyon width ratio, canyon orientation, and ground vegetation fraction on canyon temperature, building energy consumption, and energy demand. Furthermore, the impacts of building energy model complexity (e.g., detailed vs. simplified building models) and coupling approaches on canyon temperature and building energy profiles are demonstrated using two case study buildings. In comparison with the one-way coupling approach, cooling energy consumption predicted with the dynamic two-way coupling approach varies by 3.5% and 0.5% for the detailed medium office building model and high-rise building model, respectively, and peak cooling demand varies by 8.4% and 7.0% for the detailed medium office building model and high-rise building model, respectively. Here this study also suggests that adopting a complex two-way coupling approach with environmental data exchange at various elevations is necessary for modeling tall buildings at the urban scale.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Assessment of long-term spatio-temporal radiofrequency electromagnetic field exposure

Highlights: • A year's worth of RF-EMF data is collected in an urban sensor network is analysed. • A full spatio-temporal model of the RF-EMF exposure in the study area is built. • Short-term variations of the RF-EMF exposure are collected in temporal profiles. • Models using data collected at different instants are improved by adjusting for time. As both the environment and telecommunications networks are inherently dynamic, our exposure to environmental radiofrequency (RF) electromagnetic fields (EMF) at an arbitrary location is not at all constant in time. In this study, more than a year's worth of measurement data collected in a fixed low-cost exposimeter network distributed over an urban environment was analysed and used to build, for the first time, a full spatio-temporal surrogate model of outdoor exposure to downlink Global System for Mobile Communications (GSM) and Universal Mobile Telecommunications System (UMTS) signals. Though no global trend was discovered over the measuring period, the difference in measured exposure between two instances could reach up to 42 dB (a factor 12,000 in power density). Furthermore, it was found that, taking into account the hour and day of the measurement, the accuracy of the surrogate model in the area under study was improved by up to 50% compared to models that neglect the daily temporal variability of the RF signals. However, further study is required to assess the extent to which the results obtained in the considered environment can be extrapolated to other geographic locations.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2016

A Distal Disulfide Bridge in OXA-1 β-Lactamase Stabilizes the Catalytic Center and Alters the Dynamics of the Specificity Determining Ω Loop

Widespread antibiotic resistance, particularly when mediated by broad-spectrum β-lactamases, has major implications for public health. Substitutions in the active site often allow broad-spectrum enzymes to accommodate diverse types of β-lactams. Substitutions observed outside the active site are thought to compensate for the loss of thermal stability. The OXA-1 clade of class D β-lactamases contains a pair of conserved cysteines located outside the active site that forms a disulfide bond in the periplasm. In this paper, the effect of the distal disulfide bond on the structure and dynamics of OXA-1 was investigated via 4 μs molecular dynamics simulations. The results reveal that the disulfide promotes the preorganized orientation of the catalytic residues and affects the conformation of the functionally important Ω loop. Furthermore, principal component analysis reveals differences in the global dynamics between the oxidized and reduced forms, especially in the motions involving the Ω loop. A dynamical network analysis indicates that, in the oxidized form, in addition to its role in ligand binding, the KTG family motif is a central hub of the global dynamics. Finally, as activity of OXA-1 has been measured only in the reduced form, we suggest that accurate assessment of its functional profile would require oxidative conditions mimicking periplasm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Genetic circuit characterization by inferring RNA polymerase movement and ribosome usage

To perform their computational function, genetic circuits change states through a symphony of genetic parts that turn regulator expression on and off. Debugging is frustrated by an inability to characterize parts in the context of the circuit and identify the origins of failures. Here, we take snapshots of a large genetic circuit in different states: RNA-seq is used to visualize circuit function as a changing pattern of RNA polymerase (RNAP) flux along the DNA. Together with ribosome profiling, all 54 genetic parts (promoters, ribozymes, RBSs, terminators) are parameterized and used to inform a mathematical model that can predict circuit performance, dynamics, and robustness. The circuit behaves as designed; however, it is riddled with genetic errors, including cryptic sense/antisense promoters and translation, attenuation, incorrect start codons, and a failed gate. While not impacting the expected Boolean logic, they reduce the prediction accuracy and could lead to failures when the parts are used in other designs. Finally, the cellular power (RNAP and ribosome usage) required to maintain a circuit state is calculated. This work demonstrates the use of a small number of measurements to fully parameterize a regulatory circuit and quantify its impact on host.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Spatially dispersive circular photogalvanic effect in a Weyl semimetal

Weyl semimetals (WSMs) are gapless topological states of matter with broken inversion and/or time reversal symmetry. WSMs can support a circulating photocurrent when illuminated by circularly polarized light at normal incidence. Here, we report a spatially dispersive circular photogalvanic effect (s-CPGE) in a WSM that occurs with a spatially varying beam profile. Our analysis shows that the s-CPGE is controlled by a symmetry selection rule combined with asymmetric carrier excitation and relaxation dynamics. By evaluating the s-CPGE for a minimal model of a WSM, a frequency-dependent scaling behaviour of the photocurrent is obtained. Wavelength-dependent measurements from the visible to mid-infrared range show evidence of Berry curvature singularities and band inversion in the s-CPGE response. Here, we present the s-CPGE as a promising spectroscopic probe for topological band properties, with the potential for controlling photoresponse by patterning optical fields on topological materials to store, manipulate and transmit information.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Transport of an interacting Bose gas in 1D disordered lattices

We use ultracold atoms in a quasiperiodic lattice to study two outstanding problems in the physics of disordered systems: a) the anomalous diffusion of a wavepacket in the presence of disorder, interactions and noise; b) the transport of a disordered superfluid. a) Our results show that the subdiffusion, observed when interaction alone is present, can be modelled with a nonlinear diffusion equation and the peculiar shape of the expanding density profiles can be connected to the microscopic nonlinear diffusion coefficients. Also when noise alone is present we can describe the observed normal diffusion dynamics by existing microscopic models. In the unexplored regime in which noise and interaction are combined, instead, we observe an anomalous diffusion, that we model with a generalized diffusion equation, where noise- and interaction-induced contributions add each other. b) We find that an instability appearing at relatively large momenta can be employed to locate the fluid-insulator crossover driven by disorder. By investigating the momentum-dependent transport, we observe a sharp crossover from a weakly dissipative regime to a strongly unstable one at a disorder-dependent critical momentum. The set of critical disorder and interaction strengths for which such critical momentum vanishes, can be identified with the separation between a fluid regime and an insulating one and can be related to the predicted zero-temperature superfluid-Bose glass transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The temperature and size distribution of large water clusters from a non-equilibrium model

A hybrid Lagrangian-Eulerian approach is used to examine the properties of water clusters formed in neon-water vapor mixtures expanding through microscale conical nozzles. Experimental size distributions were reliably determined by the sodium doping technique in a molecular beam machine. The comparison of computed size distributions and experimental data shows satisfactory agreement, especially for (H{sub 2}O){sub n} clusters with n larger than 50. Thus validated simulations provide size selected cluster temperature profiles in and outside the nozzle. This information is used for an in-depth analysis of the crystallization and water cluster aggregation dynamics of recently reported supersonic jet expansion experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗