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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Combined Machine Learning and Molecular Dynamics Reveal Two States of Hydration of a Single Functional Group of Cationic Polymeric Brushes

The state of hydration of a macromolecular system regulates a plethora of different properties of such a system. In this article, we develop a novel machine learning (ML) approach, based on the unsupervised clustering algorithm, for probing the hydration behavior of the {N(CH 3 ) 3 } + functional group of the PMETAC [Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride] polyelectrolyte (PE) brush system. The PE brushes and the brush-supported water molecules and counterions (chloride ions) are first described using all-atom molecular dynamics (MD) simulations. The simulation data is subsequently used in our ML framework to identify that (1) the {N(CH 3 ) 3 } + functional groups of the PMETAC brushes have two distinct hydration states with one state (state 1) being characterized by less structured water molecules and the other state (state 2) being characterized by more structured water molecules and (2) an enhancement in the brush grafting density leads to the progressive dissapparenace of state 2. An increase in the grafting density increases the number of chloride counterions in a given volume around the {N(CH 3 ) 3 } + functional group and increases the number of shared water molecules between the {N(CH 3 ) 3 } + and Cl - . The chloride counterions are associated with a hydration layer with much less structured water molecules. Therefore, with an increase in the grafting density, an increase in the percentage of shared water molecules leads to the prevalence of the hydration state [of the {N(CH 3 ) 3 } + moiety] with less structured water molecules. Finally, we explain how the present findings are commensurate with two key previous related results, namely a significantly large chloride ion mobility inside the PMETAC brush layer and the {N(CH 3 ) 3 } + -Cl - average distance remaining independent of the PMETAC brush grafting density. Furthermore, we anticipate that the combined ML-MD-simulation approach proposed in this study can be adapted to probe other soft matter systems to reveal new insights of the underlying mechanisms of emergent phenomenon.

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

Unraveling Confined Dynamics of Guests Trapped in Self-Assembled Pd 6 L 4 Nanocages by Ultrafast Mid-IR Polarization-Dependent Spectroscopy

Self-assembled coordination cages form host–guest complexes through weak noncovalent interactions. Knowledge of how these weak interactions affect the structure, reactivity, and dynamics of guest molecules is important to further the design principles of current systems and optimize their specific functions. We apply ultrafast mid-IR polarization-dependent pump–probe spectroscopy to probe the effects of two Pd 6 L 4 self-assembled nanocages on the properties and dynamics of fluxional group-VIII metal carbonyl guest molecules. We find that the interactions between the Pd 6 L 4 nanocages and guest molecules act to alter the ultrafast dynamics of the guests, restricting rotational diffusional motion and decreasing the vibrational lifetime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

V-V compact group of galaxies

A search for X-ray emission from five compact groups of galaxies with the Einstein Observatory revealed detections from three groups. Soft, extended X-ray emission was observed in Stephan's Quintet which is most likely caused by hot intracluster gas. This provides evidence for dynamical interaction among the group galaxies. X-ray emission from the group Arp 330 may also originate in hot intracluster gas. Stephan's Quintet and Arp 330 have the largest velocity dispersions among the groups studied suggesting a correlation between high velocity and the release (or properties) of hot gas. X-ray emission from Arp 318 may originate in its member galaxies.

Bahcall, N.↗
NASA NTRS1984

X-ray emission from Stephan's Quintet and other compact groups

A search for X-ray emission from five compact groups of galaxies with the Einstein Observatory revealed detections from three groups. Soft, extended X-ray emission was observed in Stephan's Quintet, which is most likely caused by hot intracluster gas. This provides evidence for dynamical interaction among the group galaxies. X-ray emission from the group Arp 330 may also originate in hot intracluster gas. Stephan's Quintet and Arp 330 have the largest velocity dispersions among the groups studied, suggesting a correlation between high velocity and the release (or properties) of hot gas. X-ray emission from Arp 318 may originate in its member galaxies.

Bahcall, N. A.↗
NASA NTRS2013

Investigation of Control Inceptor Dynamics and Effect on Human Subject Performance

The control inceptor used in a vehicle simulation is an important part of adequately representing the dynamics of the vehicle. The inceptor characteristics are typically based on a second order spring mass damper system with damping, force gradient, breakout force, and natural frequency parameters. Changing these parameters can have a great effect on pilot control of the vehicle. A quasi transfer of training experiment was performed employing a high fidelity and a low fidelity control inceptor. A disturbance compensatory task was employed which involved a simple horizon line disturbed in roll by a sum of sinusoids presented in an out-the-window display. Vehicle dynamics were modeled as 1/s and 1/s2. The task was to maintain level flight. Twenty subjects were divided between the high and the low fidelity training groups. Each group was trained to a performance asymptote, and then transferred to the high fidelity simulation. RMS tracking error, a PSD analysis, and a workload analysis were performed to quantify the transfer of training effect. Quantitative results of the experiments show that there is no significant difference between the high and low fidelity training groups for 1/s plant dynamics. For 1/s2 plant dynamics there is a greater difference in tracking performance and PSD; and the subjects are less correlated with the input disturbance function

Stanco, Anthony A.↗
DOE OSTI2024

Personalized, disease-stage specific, rapid identification of immunosuppression in sepsis

Introduction Data overlapping of different biological conditions prevents personalized medical decision-making. For example, when the neutrophil percentages of surviving septic patients overlap with those of non-survivors, no individualized assessment is possible. To ameliorate this problem, an immunological method was explored in the context of sepsis. Methods Blood leukocyte counts and relative percentages as well as the serum concentration of several proteins were investigated with 4072 longitudinal samples collected from 331 hospitalized patients classified as septic (n=286), non-septic (n=43), or not assigned (n=2). Two methodological approaches were evaluated: (i) a reductionist alternative, which analyzed variables in isolation; and (ii) a non-reductionist version, which examined interactions among six (leukocyte-, bacterial-, temporal-, personalized-, population-, and outcome-related) dimensions. Results The reductionist approach did not distinguish outcomes: the leukocyte and serum protein data of survivors and non-survivors overlapped. In contrast, the non-reductionist alternative differentiated several data groups, of which at least one was only composed of survivors (a finding observable since hospitalization day 1). Hence, the non-reductionist approach promoted personalized medical practices: every patient classified within a subset associated with 100% survival subset was likely to survive. The non-reductionist method also revealed five inflammatory or disease-related stages (provisionally named ‘early inflammation, early immunocompetence, intermediary immuno-suppression, late immuno-suppression, or other’). Mortality data validated these labels: both ‘suppression’ subsets revealed 100% mortality, the ‘immunocompetence’ group exhibited 100% survival, while the remaining sets reported two-digit mortality percentages. While the ‘intermediary’ suppression expressed an impaired monocyte-related function, the ‘late’ suppression displayed renal-related dysfunctions, as indicated by high concentrations of urea and creatinine. Discussion The data-driven differentiation of five data groups may foster early and non-overlapping biomedical decision-making, both upon admission and throughout their hospitalization. This approach could evaluate therapies, at personalized level, earlier. To ascertain repeatability and investigate the dynamics of the ‘other’ group, additional studies are recommended.

Immunology↗
DOE OSTI2023

Conserved unique peptide patterns (CUPP) online platform 2.0: implementation of +1000 JGI fungal genomes

Carbohydrate-processing enzymes, CAZymes, are classified into families based on sequence and three-dimensional fold. Because many CAZyme families contain members of diverse molecular function (different EC-numbers), sophisticated tools are required to further delineate these enzymes. Such delineation is provided by the peptide-based clustering method CUPP, Conserved Unique Peptide Patterns. CUPP operates synergistically with the CAZy family/subfamily categorizations to allow systematic exploration of CAZymes by defining small protein groups with shared sequence motifs. The updated CUPP library contains 21,930 of such motif groups including 3,842,628 proteins. The new implementation of the CUPP-webserver, https://cupp.info/, now includes all published fungal and algal genomes from the Joint Genome Institute (JGI), genome resources MycoCosm and PhycoCosm, dynamically subdivided into motif groups of CAZymes. This allows users to browse the JGI portals for specific predicted functions or specific protein families from genome sequences. Thus, a genome can be searched for proteins having specific characteristics. All JGI proteins have a hyperlink to a summary page which links to the predicted gene splicing including which regions have RNA support. The new CUPP implementation also includes an update of the annotation algorithm that uses only a fourth of the RAM while enabling multi-threading, providing an annotation speed below 1 ms/protein.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Advancing Understanding of Fission Gas Behavior in Nuclear Fuel through Leadership Class Computing

This report describes the outcome of the pilot SciDAC project jointly funded by the DOE Office of Nuclear Energy and the DOE Office of Science, Advanced Scientific Computing Research to advance understanding of fission gas behavior in nuclear fuel. The computational approach involved utilizing both a bottom up and top down multiscale materials modeling to evaluate the processes of xenon fission gas diffusion, xenon clustering and precipitation and the mechanisms of fission gas resolution by energetic fission fragments in uranium dioxide nuclear fuel. The computer science and applied mathematics research activities were focused on optimizing the uranium – oxygen – xenon interatomic potential implementation in the LAMMPS molecular dynamics code for large-scale simulations of fission gas resolution, in addition to improvements in visualization of accelerated molecular dynamics simulations and performance optimization of the Xolotl continuum cluster dynamics with a new grouping scheme to reduce the computational cost of modeling very large fission gas bubbles containing more than 10,000 xenon atoms. The most impactful result from this project stems from a systematic series of atomistic molecular dynamics to evaluate fission gas resolution from xenon bubbles that, combined with the fission product yields and consideration of electron-phonon coupling, informed a first principles model that predicts the magnitude of fission gas resolution in good agreement with empirical estimates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Magnetic excitation spectra of strongly correlated quasi-one-dimensional systems: Heisenberg versus Hubbard-like behavior

In this paper, we study the effects of charge degrees of freedom on the spin excitation dynamics in quasi-one-dimensional magnetic materials. Using the density matrix renormalization group method, we calculate the dynamical spin structure factor of the Hubbard model at half electronic filling on a chain and on a ladder geometry, and compare the results with those obtained using the Heisenberg model, where charge degrees of freedom are considered frozen. For both chains and two-leg ladders, we find that the Hubbard model spectrum qualitatively resembles the Heisenberg spectrum—with low-energy peaks resembling spinonic excitations—already at intermediate on-site repulsion as small as U/t ~ 2–3, although ratios of peak intensities at different momenta continue evolving with increasing U/t converging only slowly to the Heisenberg limit. Finally, we discuss the implications of these results for neutron scattering experiments and we propose criteria to establish the values of U/t of quasi-one-dimensional systems described by one-orbital Hubbard models from experimental information.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

Tether Dynamics Simulation Workshop summary

The Tether Dynamics Simulation Workshop focused on the efforts of the Tether Applications Simulation Working Group (TASWG) to catalog various dynamics simulations, document environmental models, and provide a set of verified simulation results. The workshop consisted of reports on these activities and the presentation of papers on current dynamics topics of general interest. This paper documents the work performed at the Workshop and the results and recommendations for further work.

Rupp, Charles C.↗
DOE OSTI2018

Side chain dynamics in semiconducting polymer MEH-PPV

We report that the characteristic nanoscale dynamics of the alkyl side groups in the light-emitting polymer poly[2-methoxy-5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] have been investigated using quasi-elastic neutron scattering (QENS). The measurements were taken below the polymer's glass transition (T ≤ T g ≃ 353 K), where the main backbone is in a rigid state and does not contribute to the broadening of the QENS signal. An analytical diffusion model consisting of a static term and two dynamical components, characterizing the flexible side groups, provide an excellent fit to the experimental data. The two observed dynamical processes are all localized in character, with no meaningful dependence on temperature. The faster process, with characteristic timescale of ~18 ps at room temperature (RT), can be linked to the average mobility of the terminal protons of the alkyl chain, while the slower process, with characteristic timescale of ~170 ps at RT, to those protons at the other end of the alkyl chain, closest to the backbone. Lastlyl, while the fraction of mobile protons contributing to the QENS signal increases with increasing temperature, the characteristic timescale and confining volume within which the protons are able to move locally depend chiefly on the polymer conformational state.

36 MATERIALS SCIENCE↗
DOE OSTI2012

EXPLORING THE DIVERSITY OF GROUPS AT 0.1 < z < 0.8 WITH X-RAY AND OPTICALLY SELECTED SAMPLES

We present the global group properties of two samples of galaxy groups containing 39 high-quality X-ray-selected systems and 38 optically (spectroscopically) selected systems in coincident spatial regions at 0.12 < z < 0.79. The total mass range of the combined sample is {approx}(10{sup 12}-5) Multiplication-Sign 10{sup 14} M{sub Sun }. Only nine optical systems are associable with X-ray systems. We discuss the confusion inherent in the matching of both galaxies to extended X-ray emission and of X-ray emission to already identified optical systems. Extensive spectroscopy has been obtained and the resultant redshift catalog and group membership are provided here. X-ray, dynamical, and total stellar masses of the groups are also derived and presented. We explore the effects of utilizing different centers and applying three different kinds of radial cut to our systems: a constant cut of 1 Mpc and two r{sub 200} cuts, one based on the velocity dispersion of the system and the other on the X-ray emission. We find that an X-ray-based r{sub 200} results in less scatter in scaling relations and less dynamical complexity as evidenced by results of the Anderson-Darling and Dressler-Schectman tests, indicating that this radius tends to isolate the virialized part of the system. The constant and velocity dispersion based cuts can overestimate membership and can work to inflate velocity dispersion and dynamical and stellar mass. We find L{sub X} -{sigma} and M{sub stellar}-L{sub X} scaling relations for X-ray and optically selected systems are not dissimilar. The mean fraction of mass found in stars, excluding intracluster light, for our systems is {approx}0.014 with a logarithmic standard deviation of 0.398 dex. We also define and investigate a sample of groups which are X-ray underluminous given the total group stellar mass. For these systems the fraction of stellar mass contributed by the most massive galaxy is typically lower than that found for the total population of groups implying that there may be less intragroup medium contributed from the most massive member in these systems. Eighty percent of 15 underluminous groups have less than 40% of their stellar mass in the most massive galaxy which happens in less than 1% of cases with samples matched in stellar mass, taken from the combined group catalog.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

VLA neutral hydrogen imaging of compact groups

Images of the neutral hydrogen (H I) in the direction of the compact groups of galaxies, HCG 31, HCG 44, and HCG 79 are presented. The authors find in HCG 31 and HCG 79, emission contained within a cloud much larger than the galaxies as well as the entire group. The H I emission associated with HCG 44 is located within the individual galaxies but shows definite signs of tidal interactions. The authors imaged the distribution and kinematics of neutral hydrogen at the two extremes of group sizes represented in Hickson's sample. HCG 44 is at the upper limit while HCG 18, HCG 31, and HCG 79 are at the lower end. Although the number of groups that have been imaged is still very small, there may be a pattern emerging which describes the H I morphology of compact groups. The true nature of compact groups has been the subject of considerable debate and controversy. The most recent observational and theoretical evidence strongly suggests that compact groups are physically dense, dynamical systems that are in the process of merging into a single object (Williams and Rood 1987, Hickson and Rood 1988, Barnes 1989). The neutral hydrogen deficiency observed by Williams and Rood (1987) is consistent with a model in which frequent galactic collisions and interactions have heated some of the gas during the short lifetime of the group. The H I disks which are normally more extended than the luminous ones are expected to be more sensitive to collisions and to trace the galaxy's response to recent interactions. Very Large Array observations can provide in most cases the spatial resolution needed to confirm the dynamical interactions in these systems.

Williams, B. A.↗
NASA NTRS1992

Onsite analysis of data from the Dynamics Explorer (DE) spacecraft

The tasks performed by ARC Professional Services Group, Inc. fell into five parts: (1) dynamics explorer (DE) data analysis and modeling; (2) DE project support; (3) chemical release observations support; (4) VLF emissions and plasma instability studies; and (5) modeling of planetary radio emissions. Some recommendations for future considerations are also addressed.

Fung, Shing F.↗
DOE OSTI2021

NGC 6845 Revisited: Stellar Kinematics on the Early Type Member Galaxies

We observed the compact group of galaxies NGC 6845 with GMOS-S imaging and long-slit spectroscopy. The group itself is comprised of two spiral galaxies and two S0 galaxies, and shows signs of gravitational interaction among them. While the spiral galaxies have been already well studied, the two S0 galaxies have received little attention. We investigate the morphology and stellar kinematics of the two S0 galaxies in detail in order to derive the value for their mass and subsequently incorporate them into the mass model for the group. It was found that the internal kinematics of the largest S0 (NGC 6845 C) is mostly regular, while the smallest S0 (NGC 6845 D) shows some hint of interaction, most likely with NGC 6845 C and NGC 6845 A. The new determination of the dynamical mass of the group implies that the group mass has to be 10 times the combined mass of the individual members according to their internal kinematics. The results point to an early stage of the group interaction and also to the possibility that it has still not reached virial equilibrium. From the galaxy evolution viewpoint, this group represents an example of the case of the transformation of Spirals into S0 galaxies in dense environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗