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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Muscle sympathetic nerve responses to physiological changes in prostaglandin production in humans

Previous studies suggest that prostaglandins may contribute to exercise-induced increases in muscle sympathetic nerve activity (MSNA). To test this hypothesis, MSNA was measured at rest and during exercise before and after oral administration of ketoprofen, a cyclooxygenase inhibitor, or placebo. Twenty-one subjects completed two bouts of graded dynamic and isometric handgrip to fatigue. Each exercise bout was followed by 2 min of postexercise muscle ischemia. The second exercise bouts were performed after 60 min of rest in which 11 subjects were given ketoprofen (300 mg) and 10 subjects received a placebo. Ketoprofen significantly lowered plasma thromboxane B(2) in the drug group (from 36 +/- 6 to 22 +/- 3 pg/ml, P < 0.04), whereas thromboxane B(2) in the placebo group increased from 40 +/- 5 to 61 +/- 9 pg/ml from trial 1 to trial 2 (P < 0.008). Ketoprofen and placebo did not change sympathetic and cardiovascular responses to dynamic handgrip, isometric handgrip, and postexercise muscle ischemia. There was no relationship between thromboxane B(2) concentrations and MSNA or arterial pressure responses during both exercise modes. The data indicate that physiological increases or decreases in prostaglandins do not alter exercise-induced increases in MSNA and arterial pressure in humans. These findings suggest that contraction-induced metabolites other than prostaglandins mediate MSNA responses to exercise in humans.

Clinical Trial↗
DOE OSTI2023

UV photodissociation dynamics of the acetone oxide Criegee intermediate: experiment and theory

Here, the photodissociation dynamics of the dimethyl-substituted acetone oxide Criegee intermediate [(CH 3 ) 2 COO] is characterized following electronic excitation to the bright 1 ππ* state, which leads to O ( 1 D) + acetone [(CH 3 ) 2 CO, S 0 ] products. The UV action spectrum of (CH 3 ) 2 COO recorded with O ( 1 D) detection under jet-cooled conditions is broad, unstructured, and essentially unchanged from the corresponding electronic absorption spectrum obtained using a UV-induced depletion method. This indicates that UV excitation of (CH 3 ) 2 COO leads predominantly to the O ( 1 D) product channel. A higher energy O ( 3 P) + (CH 3 ) 2 CO (T 1 ) product channel is not observed, although it is energetically accessible. In addition, complementary MS-CASPT2 trajectory surface-hopping (TSH) simulations indicate minimal population leading to the O ( 3 P) channel and non-unity overall probability for dissociation (within 100 fs). Velocity map imaging of the O ( 1 D) products is utilized to reveal the total kinetic energy release (TKER) distribution upon photodissociation of (CH 3 ) 2 COO at various UV excitation energies. Simulation of the TKER distributions is performed using a hybrid model that combines an impulsive model with a statistical component, the latter reflecting the longer-lived (>100 fs) trajectories identified in the TSH calculations. The impulsive model accounts for vibrational activation of (CH 3 ) 2 CO arising from geometrical changes between the Criegee intermediate and the carbonyl product, indicating the importance of CO stretch, CCO bend, and CC stretch along with activation of hindered rotation and rock of the methyl groups in the (CH 3 ) 2 CO product. Detailed comparison is also made with the TKER distribution arising from photodissociation dynamics of CH 2 OO upon UV excitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

Coastal California Water Resources II: Utilizing NASA Earth Observations to Detect and Assess the Impacts of Estuarine Breach Events for Improved Coastal Wetland Monitoring and Management

Estuaries are dynamic environments that provide a host of vital ecosystem services. California’s Marine Life Protection Act protects such ecosystems by creating Marine Protected Areas. California has approximately 440,000 acres of estuarine habitats as well as 23 Estuarine Marine Protected Areas (EMPAs); thus, in situ data collection is often difficult due to time and resource constraints. This project used remote sensing to gather data that examined the health and dynamics of California EMPAs in order to supplement ground-based field measurements. Through the use of Landsat 8 Operational Land Imager (OLI) and Thermal Infrared Sensor (TIRS), Sentinel-2 Multispectral Instrument (MSI) and Sentinel-1 C-band Synthetic Aperture Radar (C-SAR), this project assessed mouth state, inundation extent, turbidity, temperature, and tidal measurements for observable estuaries. The Normalized Water Difference Index from Sentinel-2 MSI captured estuary mouth state and inundation extent. Landsat 8 OLI and Sentinel-2 MSI detected differences in water quality metrics that correlated to changes in estuary mouth state (i.e., open or closed). The team’s California Estuary Assessment (CEA) tool in Google Earth Engine was successful in analyzing estuary mouth state, inundation, and water quality. It was most effective when breach events were larger than 10 meters in resolution, water surface was smooth, and imagery was unimpeded by algae or sun glint. The CEA tool will allow the partners, the Ocean Protection Council, Central Coast Wetlands Group, Southern California Coastal Water Research Project, and University of California Los Angeles (UCLA) and Davis (UCD), to better understand estuary dynamics and more effectively conduct in situ estuary monitoring.

Sarah Payne↗
DOE OSTI2016

Characteristics of SBS dynamics in single-mode optical fibres

The characteristics of the gain of Stokes pulses in single-mode optical fibres by stimulated Brillouin scattering (SBS) of monochromatic and nonmonochromatic pump signals have been investigated by numerical simulation using a spectral approach. Conditions under which 'slow light' (caused by a group delay) can be implemented are found (it is reasonable to apply this term to a process in which a pulse is delayed with conservation of its shape). The plane-wave interaction model is shown to describe adequately the dynamics of this process in single-mode fibres. A number of gain modes are investigated for Stokes pulses with different time structures upon monochromatic and nonmonochromatic excitation. A new data transfer technique is proposed, which is based on the conversion of stepwise phase modulation of the input Stokes signal into amplitude modulation of the output signal. (nonlinear optical phenomena)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Spontaneous breaking of multipole symmetries

Multipole symmetries are of interest both as a window on fracton physics and as a crucial ingredient in realizing new universality classes for quantum dynamics. Here we address the question of whether and when multipole symmetries can be spontaneously broken, both in thermal equilibrium and at zero temperature. In this work, we derive generalized Mermin-Wagner arguments for the total or partial breaking of multipolar symmetry groups and generalized Imry-Ma arguments for the robustness of such multipolar symmetry breaking to disorder. We present both general results and explicit examples. Our results should be directly applicable to quantum dynamics with multipolar symmetries and also provide a useful stepping stone to understanding the robustness of fracton phases to thermal fluctuations, quantum fluctuations, and disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Impact of water dilution and cation tail length on ionic liquid characteristics: Interplay between polar and non-polar interactions

The recalcitrance of lignocellulosic biomass poses a major challenge that hinders the economical utilization of biomass for the production of biofuel, plastics, and chemicals. Ionic liquids have become a promising solvent that addresses many issues in both the pretreatment process and the hydrolysis of the glycosidic bond for the deconstruction of cellulosic materials. However, to make the use of ionic liquids economically viable, either the cost of ionic liquids must be reduced, or a less expensive solvent (e.g., water) may be added to reduce the overall amount of ionic liquid used in addition to reducing the viscosity of the binary liquid mixture. In this work, we employ atomistic molecular dynamics simulations to investigate the impact of water dilution on the overall liquid structure and properties of three imidazolium based ionic liquids. It is found that ionic liquid-water mixtures exhibit characteristics that can be grouped into two distinct regions, which are a function of the ionic liquid concentration. The trends observed in each region are found to correlate with the ordering in the local structure of the ionic liquid that arises from the dynamic interactions between the ion pairs. Simulation results suggest that there is a high level of local ordering in the molecular structure at high concentrations of ionic liquids that is driven by the aggregation of the cationic tails and the anion-water interactions. It is found that as the concentration of ionic liquids in the binary mixture is decreased, there is a point at which the competing self and cross interaction energies between the ionic liquid and water shifts away from a cation-anion dominated regime, which results in a significant change in the mixture properties. This break point, which occurs around 75% w/w ionic liquids, corresponds to the point at which water molecules percolate into the ionic liquid network disrupting the ionic liquids’ nanostructure. It is observed that as the cationic alkyl tail length increases, the changes in the binary mixtures’ properties become more pronounced.

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

Response analysis of a laminar premixed M-flame to flow perturbations using a linearized compressible Navier-Stokes solver

The response of a laminar premixed methane-air flame subjected to flow perturbations around a steady state is examined experimentally and using a linearized compressible Navier-Stokes solver with a one-step chemistry mechanism to describe combustion. The unperturbed flame takes an M-shape stabilized both by a central bluff body and by the external rim of a cylindrical nozzle. This base flow is computed by a nonlinear direct simulation of the steady reacting flow, and the flame topology is shown to qualitatively correspond to experiments conducted under comparable conditions. The flame is then subjected to acoustic disturbances produced at different locations in the numerical domain, and its response is examined using the linearized solver. This linear numerical model then allows the componentwise investigation of the effects of flow disturbances on unsteady combustion and the feedback from the flame on the unsteady flow field. It is shown that a wrinkled reaction layer produces hydrodynamic disturbances in the fresh reactant flow field that superimpose on the acoustic field. This phenomenon, observed in several experiments, is fully interpreted here. The additional perturbations convected by the mean flow stem from the feedback of the perturbed flame sheet dynamics onto the flow field by a mechanism similar to that of a perturbed vortex sheet. The different regimes where this mechanism prevails are investigated by examining the phase and group velocities of flow disturbances along an axis oriented along the main direction of the flow in the fresh reactant flow field. It is shown that this mechanism dominates the low-frequency response of the wrinkled shape taken by the flame and, in particular, that it fully determines the dynamics of the flame tip from where the bulk of noise is radiated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Variation of excited-state dynamics in trifluoromethyl functionalized C 60 fullerenes

We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1--T1 intersystem crossing quantum yield (..phi..ISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1--S0 relaxation mechanism and negligible ..phi..ISC, therefore decreasing the average excited-state lifetime (..tau..avg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (..tau..avg approx. 17 us and 54 us for C60/4-1 and C60/6-2, respectively, whereas ..tau..avg approx. 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited- state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene.

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

Structure and dynamics of a complex of cellulose with EDA: insights into the action of amines on cellulose

The neutron structure of a complex of EDA with cellulose has been determined to reveal the location of hydrogen atoms involved in hydrogen bonding. EDA disrupts the hydrogen bonding pattern of naturally occurring cellulose by accepting a strong hydrogen bond from the O6 hydroxymethyl group as the conformation of this group is rotated from tg to gt. The O3-H O5 intrachain hydrogen bond commonly found in cellulose allomorphs is observed to be disordered in the neutron structure, and quantum chemistry and molecular dynamics calculations show that O3 prefers to donate to EDA. The hydrogen bonding arrangement is highly dynamic with bonds continually being formed and broken thus explaining the difficulty in locating all of the hydrogen atoms in the neutron scattering density maps. Comparison with other polysaccharide-amine complexes supports a common underlying mechanism for amine disruption of cellulose.

Cellulose amine complex↗
DOE OSTI2025

Distinct effect of Kondo physics on crystal field splitting in electron and spin spectroscopies

Magnetic anisotropy is a key feature of rare earth materials from permanent magnets to heavy fermions. Here we explore the complex interplay of Kondo physics and anisotropy, and their effect on different experimental probes of magnetic anisotropy in a minimal 𝐽=3/2 Anderson impurity model using the numerical renormalization group. While anisotropy suppresses Kondo screening, virtual valence fluctuations enhance the anisotropy. We find distinct renormalization of the magnetic anisotropy measured via dynamical spin response (inelastic neutron scattering) versus electronic excitations in the impurity spectral function (resonant inelastic x-ray and scanning tunneling spectroscopy). The two measurement types have different responses and dependencies on the temperature and Kondo scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Nonlinear wavepacket dynamics in proximity to a stationary inflection point

A stationary inflection point (SIP) in the Bloch dispersion relation of a periodic waveguide is an exceptional point degeneracy where three Bloch eigenmodes coalesce, forming the so-called frozen mode with a divergent amplitude and vanishing group velocity of its propagating component. For this work, we have developed a theoretical framework to study the time evolution of wavepackets centered at an SIP. Analysis of the evolution of the statistical moment distribution of linear pulses shows a strong deviation from the conventional ballistic wavepacket dynamics in dispersive media. The presence of nonlinear interactions dramatically changes the situation, resulting in a mostly ballistic propagation of nonlinear wavepackets with the speed and even the direction of propagation essentially dependent on the wavepacket amplitude. Such a behavior is unique to nonlinear wavepackets centered at an SIP and can be used for the realization of a novel family of beam power routers for classical waves.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Diffusion-controlled reactions modeling in Geant4-DNA

Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k–d tree data structure for quickly locating, for a given molecule, its closest reactants. The performance advantage is presented in terms of complexity, and the accuracy of the new algorithm is demonstrated by simulating radiation chemistry in the context of the Geant4-DNA project. Application The time-dependent radiolytic yields of the main chemical species formed after irradiation are computed for incident protons at different energies (from 50 MeV to 500 keV). Both the time-evolution and energy dependency of the yields are discussed. The evolution, at one microsecond, of the yields of hydroxyls and solvated electrons with respect to the linear energy transfer is compared to theoretical and experimental data. According to our results, at high linear energy transfer, modeling radiation chemistry in the trading compartment representation might be adopted.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Glutaraldehyde as Ambient Temperature Crosslinking Agent of Latex Films from Natural Rubber Grafted with Poly(diacetone acrylamide)

The concept of using glutaraldehyde (GTA) to crosslink natural rubber (NR) particles bearing diacetone acrylamide (DAAM) functional groups during film formation was investigated in the present work. The primary advantage of this curing system is that it is feasible under ambient conditions, which can lower operating costs of the curing process. Graft copolymers of NR and poly(diacetone acrylamide) prepared with 5 wt% of DAAM (NR–g–PDAAM5) were synthesized by seeded emulsion polymerization at 50 °C. Then, the tensile properties were measured for cast films formed from NR–g–PDAAM5 latex in the absence and presence of GTA. The results revealed increased tensile strength of the NR–g–PDAAM5 film, when GTA was added into the latex prior to film casting. The crosslinking of NR–g–PDAAM5 latex film by reaction with GTA, after film casting, was also investigated using attenuated total reflection Fourier transform infrared (ATR–FTIR) and dynamic mechanical thermal analysis (DMTA). ATR–FTIR analysis demonstrated that crosslinking reactions formed conjugated C=C double bonds between the active carbonyl groups of DAAM and GTA. The complementary use of DMTA also corroborated that crosslinking reactions took place involving the grafted PDAAM chains on the NR particles. This was evidenced by a clear shift towards higher temperatures of the tan δ peak, corresponding to the T{sub g} of NR–g–PDAAM phase, when GTA was incorporated into the NR–g–PDAAM5 latex before film formation. Additionally, a noticeable increase in thermal stability of the NR–g–PDAAM5 film was also observed with added GTA. Hence, it can be concluded that GTA is an efficient room-temperature crosslinker for NR particles functionalized with DAAM. This curing system can also be considered an alternative, simple, and inexpensive method for curing NR latex compounds, as only one component (GTA) is required in the curing process.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Quantum decay in renormalizable field theories: Quasiparticle formation, Zeno and anti-Zeno effects

In a renormalizable theory the survival probability of an unstable quantum state features divergences as a consequence of the rapid growth of the density of states with energy. Introducing a high energy cutoff Λ, the transient dynamics during a time scale ≃1∕Λ describes the renormalization of the bare into a “quasiparticle” state which decays on longer time scales. During this early transient the decay law features Zeno behavior e{sup −(t∕t{sub Z}){sup 2}} with the Zeno time-scale t{sub Z}∝1∕Λ{sup 3∕2}. We introduce a dynamical renormalization framework that allows to separate consistently the dynamics of formation of the quasiparticle state and its decay on longer time scales by introducing a renormalization time scale along with alternative “schemes”. The survival probability obeys a renormalization group equation with respect to this scale. We find a transient suppression of the decay law for large Lorentz factor as a consequence of the narrowing of the phase space for decay different from the usual time dilation. In the presence of higher mass thresholds, the energy uncertainty associated with transient dynamics leads to an anti Zeno enhancement with a transient acceleration of the decay into heavier particles. There remains memory of the transient effects in the survival probability even at long time. We discuss possible consequences of these effects in cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c</em

Amide I difference spectroscopy is widely used to investigate protein function and structure changes. In this article, we show that the common approach of assigning features in amide I difference signals to distinct secondary structure elements in many cases may not be justified. Evidence comes from Fourier transform infrared (FTIR) and 2D-IR spectroelectrochemistry of the protein cytochrome c in the amide I range, in combination with computational spectroscopy based on molecular dynamics (MD) simulations. This combination reveals that each secondary structure unit, such as an alpha-helix or a beta-sheet, exhibits broad overlapping contributions, usually spanning a large part of the amide I region, which in the case of difference absorption experiments (such as in FTIR spectroelectrochemistry) may lead to intensity-compensating and even sign-changing contributions. We use cytochrome c as the test case, as this small electron-transferring redox-active protein contains different kinds of secondary structure units. Upon switching its redox-state, the protein exhibits a different charge distribution while largely retaining its structural scaffold. Our theoretical analysis suggests that the change in charge distribution contributes to the spectral changes and that structural changes are small. However, in order to confidently interpret FTIR amide I difference signals in cytochrome c and proteins in general, MD simulations in combination with additional experimental approaches such as isotope labeling, the insertion of infrared labels to selectively probe local structural elements will be required. In case these data are not available, a critical assessment of previous interpretations of protein amide I 1D- and 2D-IR difference spectroscopy data is warranted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Three-dimensional structural dynamics and fluctuations of DNA-nanogold conjugates by individual-particle electron tomography

DNA base pairing has been used for many years to direct the arrangement of inorganic nanocrystals into small groupings and arrays with tailored optical and electrical properties. The control of DNA-mediated assembly depends crucially on a better understanding of three-dimensional structure of DNA-nanocrystal-hybridized building blocks. Existing techniques do not allow for structural determination of these flexible and heterogeneous samples. Here we report cryo-electron microscopy and negative-staining electron tomography approaches to image, and three-dimensionally reconstruct a single DNA-nanogold conjugate, an 84-bp double-stranded DNA with two 5-nm nanogold particles for potential substrates in plasmon-coupling experiments. By individual-particle electron tomography reconstruction, we obtain 14 density maps at ~ 2-nm resolution . Using these maps as constraints, we derive 14 conformations of dsDNA by molecular dynamics simulations. The conformational variation is consistent with that from liquid solution, suggesting that individual-particle electron tomography could be an expected approach to study DNA-assembling and flexible protein structure and dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A geostatistics-informed hierarchical sensitivity analysis method for complex groundwater flow and transport modeling

Sensitivity analysis is an important tool for development and improvement of mathematical models, especially for complex systems with a high dimension of spatially correlated parameters. Variance-based global sensitivity analysis has gained popularity because it can quantify the relative contribution of uncertainty from different sources. However, its computational cost increases dramatically with the complexity of the considered model and the dimension of model parameters. As such, in this study, we developed a new sensitivity analysis method that integrates the concept of variance-based method with a hierarchical uncertainty quantification framework. Different uncertain inputs are grouped and organized into a multilayer framework based on their characteristics and dependency relationships to reduce the dimensionality of the sensitivity analysis. A set of new sensitivity indices are defined for the grouped inputs using the variance decomposition method. Using this methodology, we identified the most important uncertainty source for a dynamic groundwater flow and solute transport model at the Department of Energy (DOE) Hanford site. The results indicate that boundary conditions and permeability field contribute the most uncertainty to the simulated head field and tracer plume, respectively. The relative contribution from each source varied spatially and temporally. By using a geostatistical approach to reduce the number of realizations needed for the sensitivity analysis, the computational cost of implementing the developed method was reduced to a practically manageable level. The developed sensitivity analysis method is generally applicable to a wide range of hydrologic and environmental problems that deal with high-dimensional spatially distributed input variables.

58 GEOSCIENCES↗