Search NASA⌕ Search

SEARCH · Search NASA

Results for “time Green function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS 2 on Metal Substrates

In this paper, we investigate the role of interfacial electronic properties on the phonon transport in two-dimensional MoS 2 adsorbed on metal substrates (Au and Sc) using first-principles density functional theory and the atomistic Green’s function method. Our study reveals that the different degree of orbital hybridization and electronic charge distribution between MoS 2 and metal substrates play a significant role in determining the overall phonon–phonon coupling and phonon transmission. The charge transfer caused by the adsorption of MoS 2 on Sc substrate can significantly weaken the Mo–S bond strength and change the phonon properties of MoS 2 , which result in a significant change in thermal boundary conductance (TBC) from one lattice-stacking configuration to another for same metallic substrate. In a lattice-stacking configuration of MoS 2 /Sc, weakening of the Mo–S bond strength due to charge redistribution results in decrease in the force constant between Mo and S atoms and substantial redistribution of phonon density of states to low-frequency region which affects overall phonon transmission leading to 60% decrease in TBC compared to another configuration of MoS 2 /Sc. Strong chemical coupling between MoS 2 and the Sc substrate leads to a significantly (~19 times) higher TBC than that of the weakly bound MoS 2 /Au system. Our findings demonstrate the inherent connection among the interfacial electronic structure, the phonon distribution, and TBC, which helps us understand the mechanism of phonon transport at the MoS 2 /metal interfaces. Finally, the results provide insights for the future design of MoS 2 -based electronics and a way of enhancing heat dissipation at the interfaces of MoS 2 -based nanoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Rac1 and Cdc42 GTPases regulate shear stress-driven β-catenin signaling in osteoblasts

Highlights: •Shear stress increased TCF/LEF activity and stimulated β-catenin nuclear localization. •Rac1, Cdc42, and RhoA displayed distinct dynamic activity patterns under flow. •Rac1 and Cdc42, but not RhoA, regulate shear stress-driven TCF/LEF activation. •Cytoskeleton did not significantly affect shear stress-induced TCF/LEF activation. -- Abstract: Beta-catenin-dependent TCF/LEF (T-cell factor/lymphocyte enhancing factor) is known to be mechanosensitive and an important regulator for promoting bone formation. However, the functional connection between TCF/LEF activity and Rho family GTPases is not well understood in osteoblasts. Herein we investigated the molecular mechanisms underlying oscillatory shear stress-induced TCF/LEF activity in MC3T3-E1 osteoblast cells using live cell imaging. We employed fluorescence resonance energy transfer (FRET)-based and green fluorescent protein (GFP)-based biosensors, which allowed us to monitor signal transduction in living cells in real time. Oscillatory (1 Hz) shear stress (10 dynes/cm{sup 2}) increased TCF/LEF activity and stimulated translocation of β-catenin to the nucleus with the distinct activity patterns of Rac1 and Cdc42. The shear stress-induced TCF/LEF activity was blocked by the inhibition of Rac1 and Cdc42 with their dominant negative mutants or selective drugs, but not by a dominant negative mutant of RhoA. In contrast, constitutively active Rac1 and Cdc42 mutants caused a significant enhancement of TCF/LEF activity. Moreover, activation of Rac1 and Cdc42 increased the basal level of TCF/LEF activity, while their inhibition decreased the basal level. Interestingly, disruption of cytoskeletal structures or inhibition of myosin activity did not significantly affect shear stress-induced TCF/LEF activity. Although Rac1 is reported to be involved in β-catenin in cancer cells, the involvement of Cdc42 in β-catenin signaling in osteoblasts has not been identified. Our findings in this study demonstrate that both Rac1 and Cdc42 GTPases are critical regulators in shear stress-driven β-catenin signaling in osteoblasts.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1977

Aerodynamic sound in a relaxing medium

A theory of aerodynamic sound propagation, when inhomogeneities characterized by a relaxation process are present in both the source and propagation region, is formulated. The details of the relaxation process need not be specified at the outset, although the relaxation process is characterized by a relaxation time and by an equilibrium and a frozen sound speed in a propagation region which is otherwise in equilibrium. Propagation is described in terms of a D'Alembertian characterized by the frozen sound speed relaxing toward one characterized by the equilibrium sound speed, while the source is interpreted in terms of a frozen Lighthill stress tensor relaxing toward the equilibrium stress tensor. An appropriate Green's function for the three-dimensional relaxing wave propagation operator is used to construct an exact integral for the aerodynamic sound. The sound generated far from the source is then estimated in terms of the aerodynamic sound source.

Liu, J. T. C.↗
NASA NTRS1994

Detection of atmospheric pressure loading using very long baseline interferometry measurements

Loading of the Earth by the temporal redistribution of global atmospheric mass is likely to displace the positions of geodetic monuments by tens of millimeters both vertically and horizontally. Estimates of these displacements are determined by convolving National Meteorological Center (NMC) global values of atmospheric surface pressure with Farrell's elastic Green's functions. An analysis of the distances between radio telescopes determined by very long baseline interferometry (VLBI) between 1984 and 1992 reveals that in many of the cases studied there is a significant contribution to baseline length change due to atmospheric pressure loading. Our analysis covers intersite distances of between 1000 and 10,000 km and is restricted to those baselines measured more than 100 times. Accounting for the load effects (after first removing a best fit slope) reduces the weighted root-mean-square (WRMS) scatter of the baseline length residuals on 11 of the 22 baselines investigated. The slight degradation observed in the WRMS scatter on the remaining baselines is largely consistent with the expected statistical fluctuations when a small correction is applied to a data set having a much larger random noise. The results from all baselines are consistent with approximately 60% of the computed pressure contribution being present in the VLBI length determinations. Site dependent coefficients determined by fitting local pressure to the theoretical radial displacement are found to reproduce the deformation caused by the regional pressure to within 25% for most inland sites. The coefficients are less reliable at near coastal and island stations.

Vandam, T. M.↗
DOE OSTI2020

Reduced Artifact Approach for Determining Diffusion Coefficients in Time-Resolved Microscopy

Ultrafast microscopy methods traditionally assume a Gaussian profile to extract excited state diffusivities from transport measurements. Although this fitting method recovers accurate diffusion coefficients when the point spread function is well-represented by a Gaussian, even minor spatial aberrations introduced by the imaging system cause significant errors in the determined value. To provide a more accurate measure of excited state transport in nano- and microscale materials systems, in this work an alternative analysis protocol is proposed that numerically convolves the Green’s function solution to the diffusion equation with the experimentally measured point spread function. In contrast to the Gaussian fitting approach, the numerical convolution is shown to be robust against artifacts caused by nonideal point spread functions. Furthermore, the numerical convolution approach is highly effective at resolving anisotropic diffusion in modeled data.

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

Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Path description of coordinate-space amplitudes

We develop a coordinate version of light-cone-ordered perturbation theory, for general time-ordered products of fields, by carrying out integrals over one light-cone coordinate for each interaction vertex. The resulting expressions depend on the lengths of paths, measured in the same light-cone coordinate. Each path is associated with a denominator equal to a “light-cone deficit,” analogous to the “energy deficits” of momentum-space time- or light-cone-ordered perturbation theory. In effect, the role played by intermediate states in momentum space is played by paths between external fields in coordinate space. We derive a class of identities satisfied by coordinate diagrams, from which their imaginary parts can be derived. Using scalar QED as an example, we show how the eikonal approximation arises naturally when the external points in a Green function approach the light cone, and we give applications to products of Wilson lines. Although much of our discussion is directed at massless fields in four dimensions, we extend the formalism to massive fields and dimensional regularization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2011

Step-by-Step Simulation of Radiation Chemistry Using Green Functions for Diffusion-Influenced Reactions

Radiolytic species are formed approximately 1 ps after the passage of ionizing radiation through matter. After their formation, they diffuse and chemically react with other radiolytic species and neighboring biological molecules, leading to various oxidative damage. Therefore, the simulation of radiation chemistry is of considerable importance to understand how radiolytic species damage biological molecules [1]. The step-by-step simulation of chemical reactions is difficult, because the radiolytic species are distributed non-homogeneously in the medium. Consequently, computational approaches based on Green functions for diffusion-influenced reactions should be used [2]. Recently, Green functions for more complex type of reactions have been published [3-4]. We have developed exact random variate generators of these Green functions [5], which will allow us to use them in radiation chemistry codes. Moreover, simulating chemistry using the Green functions is which is computationally very demanding, because the probabilities of reactions between each pair of particles should be evaluated at each timestep [2]. This kind of problem is well adapted for General Purpose Graphic Processing Units (GPGPU), which can handle a large number of similar calculations simultaneously. These new developments will allow us to include more complex reactions in chemistry codes, and to improve the calculation time. This code should be of importance to link radiation track structure simulations and DNA damage models.

Plante, Ianik↗
DOE OSTI2022

Low-temperature thermal properties of Fe-doped Co 3 Sn 2 S 2

Recent studies on Co 3 Sn 2 S 2 usually focus on its electrical and magnetic behaviors as it is a Weyl semimetal, half metal, and anisotropic ferromagnet at the same time. Only a few works looked into its low-temperature thermal characteristics. Here, in this study, we report the low-temperature heat capacity, Seebeck coefficient, and thermal conductivity of Fe-doped Co 3 Sn 2 S 2 , as well as the formation energies, band structures, and spin-polarized density of states calculated by using the spin-polarized relativistic Korringa-Kohn-Rostoker – Green’s function method (sprKKR). The heat capacity data reveal that the sample with a heavier Fe-doping level has a lower Debye temperature and a larger density of states at the Fermi level, the latter confirmed by our ab initio computational results. The Fe-doping increases the absolute value of the Seebeck coefficient at temperatures above 120 K and dramatically suppresses the thermal conductivity. Furthermore, we discuss how the external applied magnetic field affects the Seebeck coefficient and thermal conductivity of pristine Co 3 Sn 2 S 2 . Our findings provide a detailed reference and may stimulate future investigations into the low-temperature thermal transport properties of Co 3 Sn 2 S 2 and other compounds in the shandite family.

36 MATERIALS SCIENCE↗
DOE OSTI2021

3D orthorhombic earth model effects on seismic source characterization

Most earth materials are anisotropic with regard to seismic wave-speeds, especially materials such as shales, or where oriented fractures are present. However, the base assumption for many numerical simulations is to treat earth materials as isotropic media. This is done for simplicity, the apparent weakness of anisotropy in the far field, and the lack of well-characterized anisotropic material properties for input into numerical simulations. One approach for addressing the higher complexity of actual geologic regions is to model the material as an orthorhombic medium. We have developed an explicit time-domain, finite-difference (FD) algorithm for simulating three-dimensional (3D) elastic wave propagation in a heterogeneous orthorhombic medium. The objective of this research is to investigate the errors and biases that result from modeling a non-isotropic medium as an isotropic medium. This is done by computing “observed data” by using synthetic, anisotropic simulations with the assumption of an orthorhombic, anisotropic earth model. Green’s functions for an assumed isotropic earth model are computed and then used an inversion designed to estimate moment tensors with the “observed” data. One specific area of interest is how shear waves, which are introduced in an anisotropic model even for an isotropic explosion, affect the characterization of seismic sources when isotropic earth assumptions are made. This work is done in support of the modeling component of the Source Physics Experiment (SPE), a series of underground chemical explosions at the Nevada National Security Site (NNSS).

58 GEOSCIENCES↗
DOE OSTI2017

Quantum Monte Carlo solution of the dynamical mean field equations in real time

In this paper we present real-time inchworm quantum Monte Carlo results for single-site dynamical mean field theory on an infinite coordination number Bethe lattice. Our numerically exact results are obtained on the L-shaped Keldysh contour and, being evaluated in real time, avoid the analytic continuation issues typically encountered in Monte Carlo calculations. Our results show that inchworm Monte Carlo methods have now reached a state where they can be used as dynamical mean field impurity solvers and the dynamical sign problem can be overcome. As nonequilibrium problems can be simulated at the same cost, we envisage the main use of these methods as dynamical mean field solvers for time-dependent problems far from equilibrium.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Interrogating biomineralization one amino acid at a time: amplification of mutational effects in protein-aided titania morphogenesis through reaction-diffusion control

To emulate the control that biomineralizing organisms exert over reactant transport, we construct a countercurrent reaction-diffusion chamber in which an agarose hydrogel regulates the fluxes of inorganic precursor and precipitating solid-binding protein. Furthermore, we show that the morphology of the bioprecipitated titania can be changed from monolithic to interconnected particle networks and dispersed nanoparticles either by decreasing reaction time or by increasing agarose weight percentage at constant precursor and protein concentrations. More strikingly, protein variants with one or two substitutions in their metal oxide-binding domain yield unique peripheral morphologies (needles, threads, plates, and peapods) with distinct crystallography and photocatalytic activity. Our results suggest that diffusional control can magnify otherwise subtle mutational effects in biomineralizing proteins and provide a path for the green synthesis of morphologically and functionally diverse inorganic materials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Deep RNA Sequencing Reveals Hidden Features and Dynamics of Early Gene Transcription in Paramecium bursaria Chlorella Virus 1

Paramecium bursaria chlorella virus 1 (PBCV-1) is the prototype of the genus Chlorovirus (family Phycodnaviridae) that infects the unicellular, eukaryotic green alga Chlorella variabilis NC64A. The 331-kb PBCV-1 genome contains 416 major open reading frames. A mRNA-seq approach was used to analyze PBCV-1 transcriptomes at 6 progressive times during the first hour of infection. The alignment of 17 million reads to the PBCV-1 genome allowed the construction of single-base transcriptome maps. Significant transcription was detected for a subset of 50 viral genes as soon as 7 min after infection. By 20 min post infection (p.i.), transcripts were detected for most PBCV-1 genes and transcript levels continued to increase globally up to 60 min p.i., at which time 41% or the poly (A+)-containing RNAs in the infected cells mapped to the PBCV-1 genome. For some viral genes, the number of transcripts in the latter time points (20 to 60 min p.i.) was much higher than that of the most highly expressed host genes. RNA-seq data revealed putative polyadenylation signal sequences in PBCV-1 genes that were identical to the polyadenylation signal AAUAAA of green algae. Several transcripts have an RNA fragment excised. However, the frequency of excision and the resulting putative shortened protein products suggest that most of these excision events have no functional role but are probably the result of the activity of misled splicesomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

PRIMUS: The effect of physical scale on the luminosity dependence of galaxy clustering via cross-correlations

We report small-scale clustering measurements from the PRIsm MUlti-object Survey (PRIMUS) spectroscopic redshift survey as a function of color and luminosity. We measure the real-space cross-correlations between 62,106 primary galaxies with PRIMUS redshifts and a tracer population of ∼545,000 photometric galaxies over redshifts from z = 0.2 to z = 1. We separately fit a power-law model in redshift and luminosity to each of three independent color-selected samples of galaxies. We report clustering amplitudes at fiducial values of z = 0.5 and L=1.5L{sup ∗}. The clustering of the red galaxies is ∼3 times as strong as that of the blue galaxies and ∼1.5 as strong as that of the green galaxies. We also find that the luminosity dependence of the clustering is strongly dependent on physical scale, with greater luminosity dependence being found between r=0.0625 h{sup −1} Mpc and r=0.25 h{sup −1} Mpc, compared to the r=0.5 h{sup −1} Mpc to r=2 h{sup −1} Mpc range. Moreover, over a range of two orders of magnitude in luminosity, a single power-law fit to the luminosity dependence is not sufficient to explain the increase in clustering at both the bright and faint ends at the smaller scales. We argue that luminosity-dependent clustering at small scales is a necessary component of galaxy-halo occupation models for blue, star-forming galaxies as well as for red, quenched galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Dynamic and accurate assessment of acetaminophen-induced hepatotoxicity by integrated photoacoustic imaging and mechanistic biomarkers in vivo

The prediction and understanding of acetaminophen (APAP)-induced liver injury (APAP-ILI) and the response to therapeutic interventions is complex. This is due in part to sensitivity and specificity limitations of currently used assessment techniques. Here we sought to determine the utility of integrating translational non-invasive photoacoustic imaging of liver function with mechanistic circulating biomarkers of hepatotoxicity with histological assessment to facilitate the more accurate and precise characterization of APAP-ILI and the efficacy of therapeutic intervention. Perturbation of liver function and cellular viability was assessed in C57BL/6J male mice by Indocyanine green (ICG) clearance (Multispectral Optoacoustic Tomography (MSOT)) and by measurement of mechanistic (miR-122, HMGB1) and established (ALT, bilirubin) circulating biomarkers in response to the acetaminophen and its treatment with acetylcysteine (NAC) in vivo. We utilised a 60% partial hepatectomy model as a situation of defined hepatic functional mass loss to compared acetaminophen-induced changes to. Integration of these mechanistic markers correlated with histological features of APAP hepatotoxicity in a time-dependent manner. They accurately reflected the onset and recovery from hepatotoxicity compared to traditional biomarkers and also reported the efficacy of NAC with high sensitivity. ICG clearance kinetics correlated with histological scores for acute liver damage for APAP (i.e. 3 h timepoint; r = 0.90, P < 0.0001) and elevations in both of the mechanistic biomarkers, miR-122 (e.g. 6 h timepoint; r = 0.70, P = 0.005) and HMGB1 (e.g. 6 h timepoint; r = 0.56, P = 0.04). For the first time we report the utility of this non-invasive longitudinal imaging approach to provide direct visualisation of the liver function coupled with mechanistic biomarkers, in the same animal, allowing the investigation of the toxicological and pharmacological aspects of APAP-ILI and hepatic regeneration. - Highlights: • Imaging and circulating biomarker “tool box” proposed for liver injury and repair. • Liver function monitored in real time during acetaminophen hepatotoxicity. • Approach based on ICG clearance measured by MSOT. • ICG kinetics correlates with established methods for liver injury detection. • Approach can be used for prediction of response to therapeutic interventions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

The dominant contribution of Southern Ocean heat uptake to time - evolving radiative feedback in CESM

Radiative feedbacks are found to vary with time in both historical records and future warming projections. Previous studies proposed two factors that determine the variation of radiative feedbacks: (i) the evolution of tropical sea surface warming patterns and (ii) the tropical-extratropical contrast of ocean heat uptake. Our results bridge the two factors by evaluating the remote impact from the extratropical ocean on tropical temperature patterns, accounting for the changes in radiative feedbacks. Based on the Green’s Function approach that quantifies the non-local contributions of regional ocean heat uptake, we show that the net radiative feedback evolution in CESM can be mostly attributed to the heat uptake variations in the Southern Ocean. The enhanced surface warming associated with the weakened heat uptake decades after quadrupling CO2 is not confined over the Southern Ocean, but extends to tropical Southeastern Pacific, which leads to decreasing tropospheric stability and more positive cloud feedbacks.

Lin, Yuan-Jen↗
NASA NTRS2001

Spectral Unmixing of Vegetation, Soil and Dry Carbon in Arid Regions: Comparing Multispectral and Hyperspectral Observations

Remote sensing of vegetation cover and condition is critically needed to understand the impacts of land use and climate variability in and and semi-arid regions. However, remote sensing of vegetation change in these environments is difficult for several reasons. First, individual plant canopies are typically small and do not reach the spatial scale of typical Landsat-like satellite image pixels. Second, the phenological status and subsequent dry carbon (or non-photosynthetic) fraction of plant canopies varies dramatically in both space and time throughout and and semi-arid regions. Detection of only the 'green' part of the vegetation using a metric such as the normalized difference vegetation index (NDVI) thus yields limited information on the presence and condition of plants in these ecosystems. Monitoring of both photosynthetic vegetation (PV) and non-photosynthetic vegetation (NPV) is needed to understand a range of ecosystem characteristics including vegetation presence, cover and abundance, physiological and biogeochemical functioning, drought severity, fire fuel load, disturbance events and recovery from disturbance.

Asner, Gregory P.↗
DOE OSTI2014

A cosmological Slavnov-Taylor identity

We develop a method for treating the consistency relations of inflation that includes the full time-evolution of the state. This approach relies only on the symmetries of the inflationary setting, in particular a residual conformal symmetry in the spatial part of the metric, along with general properties which hold for any quantum field theory. As a result, the consistency relations that emerge, which are essentially the Slavnov-Taylor identities associated with this residual conformal symmetry, apply very generally: they are true of the full Green's functions, hold largely independently of the particular inflationary model, and can be used for arbitrary states. We illustrate these techniques by showing the form assumed by the standard consistency relation between the two and three-point functions for the primordial scalar fluctuations when they are in a Bunch-Davies state. But because we have included the full evolution of the state, this approach works for a general initial state as well and does not need to have assumed that inflation began in the Bunch-Davies state. We explain how the Slavnov-Taylor identity is modified for these more general states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗