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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Effect of PolarInteractions on Polymer Dynamics

Despite significant experimental and theoretical efforts, a fundamental understanding of how the chemical structure influences various dynamic processes in glass-forming materials and polymers remains a topic of active discussion. The present study analyzes the influence of polar interactions on the temperature dependences of segmental and chain dynamics in polymers. We found that segmental dynamics slow down (the glass transition temperature Tg increases) and have steeper temperature dependence (higher fragility index m) when a polar group is attached directly to the polymer backbone. However, when a polar group is separated from the backbone by a side group, both Tg and m become complex functions of the monomer s polarity and the relative position of the polar group. Our analysis revealed unexpected effect of polar interactions on chain dynamics: chain modes in polar polymers are coupled to the segmental dynamics stronger than in nonpolar polymers with similar fragilities. This results in a steeper temperature dependence of chain dynamics in polar polymers. How the polar interactions affect the coupling of chain and segmental modes remains unclear.

Agapov, Alexander L↗
DOE OSTI2016

Imaging Features of Radiofrequency Ablation with Heat-Deployed Liposomal Doxorubicin in Hepatic Tumors

IntroductionThe imaging features of unresectable hepatic malignancies in patients who underwent radiofrequency ablation (RFA) in combination with lyso-thermosensitive liposomal doxorubicin (LTLD) were determined.Materials and MethodsA phase I dose escalation study combining RFA with LTLD was performed with peri- and post- procedural CT and MRI. Imaging features were analyzed and measured in terms of ablative zone size and surrounding penumbra size. The dynamic imaging appearance was described qualitatively immediately following the procedure and at 1-month follow-up. The control group receiving liver RFA without LTLD was compared to the study group in terms of imaging features and post-ablative zone size dynamics at follow-up.ResultsPost-treatment scans of hepatic lesions treated with RFA and LTLD have distinctive imaging characteristics when compared to those treated with RFA alone. The addition of LTLD resulted in a regular or smooth enhancing rim on T1W MRI which often correlated with increased attenuation on CT. The LTLD-treated ablation zones were stable or enlarged at follow-up four weeks later in 69 % of study subjects as opposed to conventional RFA where the ablation zone underwent involution compared to imaging acquired immediately after the procedure.ConclusionThe imaging features following RFA with LTLD were different from those after standard RFA and can mimic residual or recurrent tumor. Knowledge of the subtle findings between the two groups can help avoid misinterpretation and proper identification of treatment failure in this setting. Increased size of the LTLD-treated ablation zone after RFA suggests the ongoing drug-induced biological effects.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Analysis of brain patterns using temporal measures

A set of brain data representing a time series of neurophysiologic activity acquired by spatially distributed sensors arranged to detect neural signaling of a brain (such as by the use of magnetoencephalography) is obtained. The set of brain data is processed to obtain a dynamic brain model based on a set of statistically-independent temporal measures, such as partial cross correlations, among groupings of different time series within the set of brain data. The dynamic brain model represents interactions between neural populations of the brain occurring close in time, such as with zero lag, for example. The dynamic brain model can be analyzed to obtain the neurophysiologic assessment of the brain. Data processing techniques may be used to assess structural or neurochemical brain pathologies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process

Quinones can undergo thermodynamically reversible proton-coupled electron transfer reactions and are being applied as electroactive compounds in aqueous organic batteries. However, the electrochemical reversibility of these compounds is affected not only by their molecular structure but also by the properties of a carbon-based electrode surface. This study combines experimental and theoretical approaches to understand this dependence. Specifically, we study the electron transfer kinetics of two synthesized quinone derivatives and two commercially available ones with a glassy carbon, a highly ordered pyrolytic graphite, and a high-edge-density graphite electrode (HEDGE). The electrochemical reversibility is notably improved on the HEDGE, which shows a higher density of defects and presents oxygenated functional groups at its surface. The electron transfer kinetics are controlled by adsorbed species onto the HEDGE. Molecular dynamics simulation and quantum mechanics calculations suggest defects with oxygen-containing functional groups, such as C-O and C$=$O, on HEDGE surfaces drive the interaction with the functional groups of the molecules, during physisorption from van der Waals forces. The presence of sulfonic acid side groups and a greater number of aromatic rings in the molecular structure may contribute to a higher stabilization of quinone derivatives on HEDGEs. We propose that high-performance carbon-based electrodes can be obtained without catalysts for organic batteries, by the engineering of carbon-based surfaces with edge-like defects and oxygenated functional groups.

25 ENERGY STORAGE↗
DOE OSTI2015

Measurement of absolute myocardial blood flow in humans using dynamic cardiac SPECT and 99m Tc-tetrofosmin: Method and validation

The objective of this study was to measure myocardial blood flow (MBF) in humans using 99m Tc-tetrofosmin and dynamic single-photon emission computed tomography (SPECT). Dynamic SPECT using 99m Tc-tetrofosmin and dynamic positron emission tomography (PET) was performed on a group of 16 patients. The SPECT data were reconstructed using a 4D-spatiotemporal iterative reconstruction method. The data corresponding to 9 patients were used to determine the flow-extraction curve for 99m Tc-tefrofosmin while data from the remaining 7 patients were used for method validation. The nonlinear tracer correction parameters A and B for 99m Tc-tefrofosmin were estimated for the 9 patients by fitting the flow-extraction curve K 1 = F(1–Aexp(–B/F)) for K 1 values estimated with 99m Tc-tefrofosmin using SPECT and MBF values estimated with 13 N-NH 3 using PET. These parameters were then used to calculate MBF and coronary flow reserve (CFR) in three coronary territories (LAD, RCA, and LCX) using SPECT for an independent cohort of 7 patients. The results were then compared with that estimated with 13 N-NH 3 PET. The flow-dependent permeability surface-area product (PS) for 99m Tc-tefrofosmin was also estimated. The estimated flow-extraction parameters for 99m Tc-tefrofosmin were found to be A = 0.91 ± 0.11, B = 0.34 ± 0.20 (R 2 = 0.49). The range of MBF in LAD, RCA, and LCX was 0.44-3.81 mL/min/g. The MBF between PET and SPECT in the group of independent cohort of 7 patients showed statistically significant correlation, r = 0.71 (P < .001). However, the corresponding CFR correlation was moderate r = 0.39 yet statistically significant (P = .037). The PS for 99m Tc-tefrofosmin was (0.019 ± 0.10)*MBF + (0.32 ± 0.16). Dynamic cardiac SPECT using 99m Tc-tetrofosmin and a clinical two-headed SPECT/CT scanner can be a useful tool for estimation of MBF.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Quantum dynamics of cold atomic gas with SU(1,1) symmetry

Motivated by recent advances in quantum dynamics, we investigate the dynamics of the system with SU(1,1) symmetry. Instead of performing the time-ordered integral for the evolution operator of the time-dependent Hamiltonian, we show that the time evolution operator can be expressed as an SU(1,1) group element. Since the SU(1,1) group describes the “rotation” on a hyperbolic surface, the dynamics can be visualized on a Poincaré disk, a stereographic projection of the upper hyperboloid. As an example, we present the trajectory of the revival of Bose-Einstein condensation and that of the scale-invariant Fermi gas on the Poincaré disk. Further considering quantum gases in an oscillating lattice, we also study the dynamics of the system with time-dependent single-particle dispersion.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

MINING NUCLEAR TRANSIENT DATA THROUGH SYMBOLIC CONVERSION

Dynamic Probabilistic Risk Assessment (DPRA) methodologies generate enormous amounts of data for a very large number of simulations. The data contain temporal information of both the state variables of the simulator and the temporal status of specific systems/components. In order to measure system performances, limitations and resilience, such data need to be carefully analyzed with the objective of discovering the correlations between sequence/timing of events and system dynamics. A first approach toward discovering these correlations from data generated by DPRA methodologies has been performed by organizing scenarios into groups using classification or clustering based algorithms. The identification of the correlations between system dynamics and timing/sequencing of events is performed by observing the temporal distribution of these events in each group of scenarios. Instead of performing “a posteriori” analysis of these correlations, this paper shows how it is possible to identify the correlations implicitly by performing a symbolic conversion of both continuous (temporal profiles of simulator state variables) and discrete (status of systems and components) data. Symbolic conversion is performed for each simulation by properly quantizing both continuous and discrete data and then converting them as a series of symbols. After merging both series together, a temporal phrase is obtained. This phrase preserves duration, coincidence and sequence of both continuous and discrete data in a uniform and consistent manner. In this paper it is also shown that by using specific distance measures, it is still possible to post-process such symbolic data using clustering and classification techniques but in considerably less time since the memory needed to store the data is greatly reduced by the symbolic conversion.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

James Webb Space Telescope Fuel Slosh Estimation

The mitigation of fuel slosh in microgravity environments is a pressing matter for the control of both manned and unmanned spacecraft. Recent work has investigated negative mass modeling of fuel slosh using Lie Group SE(3) . This paper applies Lie group SE(3) to the full body problem of spacecraft dynamics to investigate attitude perturbations caused by fuel slosh aboard the James Webb Space Telescope (JWST). We develop a dynamical model to parse these perturbations from slew telemetry data via residuals analysis. This model uses a novel, N-body Runge-Kutta integrator in the special Euclidean group SE(3). The enhanced ability to validate fuel slosh models reduces settling time after slew operations and, accordingly, maximizes available science time.

GN&C↗
DOE OSTI2024

Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics

Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help understand the chemical properties and behaviors of complex feedstocks such as coal or petroleum. However, the development and utilization of large-scale models remain limited due to the difficulty in achieving the varied structural characteristics necessary to capture stochastic nature of these feedstocks. Here we demonstrate a systematic workflow to construct stochastic molecular systems from a broad analytical suite: high-resolution transmission electron microscopy (HRTEM), carbon-13 nuclear magnetic resonance spectroscopy ( 13 C NMR), laser desorption ionization mass spectroscopy (LDI-MS), and elemental analysis. We present a model construction and analysis utility of a new Python-based module. We selected one subbituminous and three high-volatile bituminous coals to construct large-scale models (~40,000 atoms). The constructed models were utilized to examine the affinity for solvent extraction (naphthalene or tetralin) and the effect of structural properties (e.g., aromatic cluster size, functional groups, and cross-linking) in reactive molecular dynamics simulations. Complex chemical reactions were monitored with bond order transitions, intermediates formation, and mass distributions. Reactive molecular dynamics simulations suggest a plausible chemical extraction process and products for the complex fossil feedstocks. The results indicated that radical formations with bond breaking of bridging oxygens and carbons were required at high temperatures to facilitate hydrogeneration and extraction of gas molecules from radical-free molecules. We observed that aliphatic chains of tetralin were easily decomposed and combined with radicals to form small size of molecules with aryl bonding, mainly increasing molecules in the 500–1000 Da, while naphthalene had little impact on chemical extraction process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Crustal dynamics project data analysis, 1986. Volume 1: Fixed station VLBI geodetic results

The Goddard VLBI group reports the results of analyzing 361 Mark III VLBI data sets from fixed observatories through the end of 1985 which are available to the Crustal Dynamics Project. All POLARIS/IRIS full-day data sets are included. The mobile VLBI sites at Platteville, Colorado; Penticton, British Columbia; and Yellowknife, Northwest Territories are also included since these occupations bear on the study of plate stability. Two large solutions, GLB027 and GLB028, were used to obtain site/baseline evolutions and earth rotation parameters, respectively. Source positions and nutation offsets were also adjusted in each solution. The results include 23 sites and 101 baselines.

Ma, C.↗
DOE OSTI2016

Unearthing the ecology of soil microorganisms using a high resolution DNA-SIP approach to explore cellulose and xylose metabolism in soil

We explored microbial contributions to decomposition using a sophisticated approach to DNA Stable Isotope Probing (SIP). Our experiment evaluated the dynamics and ecological characteristics of functionally defined microbial groups that metabolize labile and structural C in soils. We added to soil a complex amendment representing plant derived organic matter substituted with either 13 C-xylose or 13 C-cellulose to represent labile and structural C pools derived from abundant components of plant biomass. We found evidence for 13 C-incorporation into DNA from 13 C-xylose and 13 C-cellulose in 49 and 63 operational taxonomic units (OTUs), respectively. The types of microorganisms that assimilated 13 C in the 13 C-xylose treatment changed over time being predominantly Firrnicutes at day 1 followed by Bacteroidetes at day 3 and then Actinobacteria at day 7. These 13 C-labeling dynamics suggest labile C traveled through different trophic levels. In contrast, microorganisms generally metabolized cellulose-C after 14 days and did not change to the same extent in phylogenetic composition over time. Furthermore, microorganisms that metabolized cellulose-C belonged to poorly characterized but cosmopolitan soil lineages including Verrucomicrobia , Chlorotlexi , and Planctomycetes .

16s ribosomal-rna↗
DOE OSTI2021

Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties

We study the interplay between Mott physics, driven by Coulomb repulsion U, and Hund physics, driven by Hund's coupling J, for a minimal model for Hund metals, the orbital-symmetric three-band Hubbard-Hund model (3HHM) for a lattice filling of 1/3. Hund-correlated metals are characterized by spin-orbital separation (SOS), a Hund's-rule-induced two-stage Kondo-type screening process, in which spin screening occurs at much lower energy scales than orbital screening. By contrast, in Mott-correlated metals, lying close to the phase boundary of a metal-insulator transition, the SOS window becomes negligibly small and the Hubbard bands are well separated. Using dynamical mean-field theory and the numerical renormalization group as real-frequency impurity solver, we identify numerous fingerprints distinguishing Hundness from Mottness in the temperature dependence of various physical quantities. Furthermore, These include ARPES-type spectra, the local self-energy, static local orbital and spin susceptibilities, resistivity, thermopower, and lattice and impurity entropies. Our detailed description of the behavior of these quantities within the context of a simple model Hamiltonian will be helpful for distinguishing Hundness from Mottness in experimental and theoretical studies of real materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2014

How Well Does the Latest Anthropomorphic Test Device Mimic Human Impact Responses?

One of the goals of the NASA Occupant Protection Group is to understand the human tolerance to dynamic loading. This knowledge has to come through indirect approaches such as existing human response databases, anthropometric test devices (ATD), animal testing, post‐mortem human subjects, and models. This study investigated the biofidelity of the National Highway Traffic Safety Administration's ATD named the THOR (test device for human occupant restraint). If THOR responds comparably to humans, then it could potentially be used as a human surrogate to help validate space vehicle requirements for occupant protection. The THOR responses to frontal and spinal impacts (ranging from 8 to 12 G with rise times of 40, 70, and 100 ms) were measured and compared to human volunteer responses (95 trials in frontal and 58 in spinal) previously collected by the U. S. Air Force on the same horizontal impact accelerator. The impact acceleration profiles tested are within the expected range of multi‐purpose crew vehicle (MPCV) landing dynamics. A correlation score was calculated for each THOR to human comparison using CORA (CORrelation and Analysis) software. A two‐parameter beta distribution model fit was obtained for each dependent variable using maximum likelihood estimation. For frontal impacts, the THOR head x‐acceleration peak response correlated with the human response at 8 and 10‐G 100 ms but not 10‐G 70 ms. The phase lagged the human response. Head z‐acceleration was not correlated. Chest x‐acceleration was in phase, had a higher peak response, and was well correlated with lighter subjects (Cora = 0.8 for 46 kg vs. Cora = 0.4 for 126 kg). Head x‐displacement had a leading phase. Several subjects responded with the same peak displacement but the mean of the group was lower. The shoulder x‐displacement was in phase but had higher peaks than the human response. For spinal impacts, the THOR head x‐acceleration was not well correlated. Head and chest z‐acceleration was in phase but had a higher peak response. Chest z‐acceleration was highly correlated with heavier subjects at lower G pulses (Cora = 0.86 for 125 kg at 8 G). The human response was variable in shoulder z‐displacement but the THOR was in phase and was comparable to the mean peak response. Head xand z‐displacement was in phase but had higher peaks. Seat pan forces were well correlated, were in phase, but had a larger peak response than most subjects. The THOR does not respond to frontal and spinal impacts exactly the same way that a human does. Some responses are well matched and others are not. Understanding the strengths and weaknesses of this ATD is an important first step in determining its usefulness in occupant protection at NASA

Newby, N.↗
NASA NTRS2014

How Well Does the Latest Anthropomorphic Test Device Mimic Human Impact Responses?

One of the goals of the NASA Occupant Protection Group is to understand the human tolerance to dynamic loading. This knowledge has to come through indirect approaches such as existing human response databases, anthropometric test devices (ATD), animal testing, post-­‐mortem human subjects, and models. This study investigated the biofidelity of the National Highway Traffic Safety Administration's ATD named the THOR (test device for human occupant restraint). If THOR responds comparably to humans, then it could potentially be used as a human surrogate to help validate space vehicle requirements for occupant protection. The THOR responses to frontal and spinal impacts (ranging from 8 to 12 G with rise times of 40, 70, and 100 ms) were measured and compared to human volunteer responses (95 trials in frontal and 58 in spinal) previously collected by the U. S. Air Force on the same horizontal impact accelerator. The impact acceleration profiles tested are within the expected range of multi-­‐purpose crew vehicle (MPCV) landing dynamics. A correlation score was calculated for each THOR to human comparison using CORA (CORrelation and Analysis) software. A two-­‐parameter beta distribution model fit was obtained for each dependent variable using maximum likelihood estimation. For frontal impacts, the THOR head x-­‐acceleration peak response correlated with the human response at 8 and 10-­‐G 100 ms but not 10-­‐G 70 ms. The phase lagged the human response. Head z-­‐acceleration was not correlated. Chest x-­‐acceleration was in phase, had a higher peak response, and was well correlated with lighter subjects (Cora = 0.8 for 46 kg vs. Cora = 0.4 for 126 kg). Head x-­‐displacement had a leading phase. Several subjects responded with the same peak displacement but the mean of the group was lower. The shoulder x-­‐displacement was in phase but had higher peaks than the human response. For spinal impacts, the THOR head x-­‐acceleration was not well correlated. Head and chest z-­‐acceleration was in phase but had a higher peak response. Chest z-­‐acceleration was highly correlated with heavier subjects at lower G pulses (Cora = 0.86 for 125 kg at 8 G). The human response was variable in shoulder z-­‐displacement but the THOR was in phase and was comparable to the mean peak response. Head x-­‐ and z-­‐displacement was in phase but had higher peaks. Seat pan forces were well correlated, were in phase, but had a larger peak response than most subjects. The THOR does not respond to frontal and spinal impacts exactly the same way that a human does. Some responses are well matched and others are not. Understanding the strengths and weaknesses of this ATD is an important first step in determining its usefulness in occupant protection at NASA

Newby, Nate↗
DOE OSTI2023

Primer terminal ribonucleotide alters the active site dynamics of DNA polymerase η and reduces DNA synthesis fidelity

DNA polymerases catalyze DNA synthesis with high efficiency, which is essential for all life. Extensive kinetic and structural efforts have been executed in exploring mechanisms of DNA polymerases, surrounding their kinetic pathway, catalytic mechanisms, and factors that dictate polymerase fidelity. Recent time-resolved crystallography studies on DNA polymerase η (Pol η) and β have revealed essential transient events during the DNA synthesis reaction, such as mechanisms of primer deprotonation, separated roles of the three metal ions, and conformational changes that disfavor incorporation of the incorrect substrate. DNA-embedded ribonucleotides (rNs) are the most common lesion on DNA and a major threat to genome integrity. While kinetics of rN incorporation has been explored and structural studies have revealed that DNA polymerases have a steric gate that destabilizes ribonucleotide triphosphate binding, the mechanism of extension upon rN addition remains poorly characterized. Using steady-state kinetics, static and time-resolved X-ray crystallography with Pol η as a model system, we showed that the extra hydroxyl group on the primer terminus does alter the dynamics of the polymerase active site as well as the catalysis and fidelity of DNA synthesis. During rN extension, Pol η error incorporation efficiency increases significantly across different sequence contexts. Finally, our systematic structural studies suggest that the rN at the primer end improves primer alignment and reduces barriers in C2'-endo to C3'-endo sugar conformational change. Overall, our work provides further mechanistic insights into the effects of rN incorporation on DNA synthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy

Hydrous materials are ubiquitous in the natural environment and efforts have previously been made to investigate the structures and dynamics of hydrated surfaces for their key roles in various chemical and physical applications, with the help of theoretical modeling and microscopy techniques. However, an overall atomic-scale understanding of the water–solid interface, including the effect of water on surface ions, is still lacking. Herein, we employ ceria nanorods with different amounts of water as an example and demonstrate a new approach to explore the water–surface interactions by using solid-state NMR in combination with density functional theory. NMR shifts and relaxation time analysis provide detailed information on the local structure of oxygen ions and the nature of water motion on the surface: the amount of molecularly adsorbed water decreases rapidly with increasing temperature (from room temperature to 150 °C), whereas hydroxyl groups are stable up to 150 °C, and dynamic water molecules are found to instantaneously coordinate to the surface oxygen ions. Additionally, the applicability of dynamic nuclear polarization for selective detection of surface oxygen species is also compared to conventional NMR with surface selective isotopic-labeling: the optimal method depends on the feasibility of enrichment and the concentration of protons in the sample. These results provide new insight into the interfacial structure of hydrated oxide nanostructures, which is important to improve performance for various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Dynamic Aspects of Chip Formation

A multimass chain model of chip formation in the secondary deformation zone is proposed. The influence of the frictional conditions and cutting conditions on the group motion of the chip elements over the cutter’s front surface is shown. The dynamics of the motion of the chip’s free end has a significant influence on its fracture. In particular, the mass ratio of the last elements involved in the group motion (and positioned on the contact line at the cutter’s front surface) and the free end of the chip gives rise to considerable dynamic splitting forces between the elements. The proposed approach offers broad scope for analysis of the conditions of chip formation, including conditions with intensification of the cutting process by electrical pulses.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Memory-dictated dynamics of single-atom Pt on CeO2 for CO oxidation

Abstract Single atoms of platinum group metals on CeO 2 represent a potential approach to lower precious metal requirements for automobile exhaust treatment catalysts. Here we show the dynamic evolution of two types of single-atom Pt (Pt 1 ) on CeO 2 , i.e., adsorbed Pt 1 in Pt/CeO 2 and square planar Pt 1 in Pt AT CeO 2 , fabricated at 500 °C and by atom-trapping method at 800 °C, respectively. Adsorbed Pt 1 in Pt/CeO 2 is mobile with the in situ formation of few-atom Pt clusters during CO oxidation, contributing to high reactivity with near-zero reaction order in CO. In contrast, square planar Pt 1 in Pt AT CeO 2 is strongly anchored to the support during CO oxidation leading to relatively low reactivity with a positive reaction order in CO. Reduction of both Pt/CeO 2 and Pt AT CeO 2 in CO transforms Pt 1 to Pt nanoparticles. However, both catalysts retain the memory of their initial Pt 1 state after reoxidative treatments, which illustrates the importance of the initial single-atom structure in practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗