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Results for “Green's function methods”

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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Coupled cluster Green function: Model involving single and double excitations

In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. Here, to demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment.

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

The role of cytosine methylation on charge transport through a DNA strand

Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of this small modification remains challenging. In this work, we computationally explore the possibility of detecting methylated DNA strands through direct electrical conductance measurements. Using density functional theory and the Landauer-Büttiker method, we study the electronic properties and charge transport through an eight base-pair methylated DNA strand and its native counterpart. We first analyze the effect of cytosine methylation on the tight-binding parameters of two DNA strands and then model the transmission of the electrons and conductance through the strands both with and without decoherence. We find that the main difference of the tight-binding parameters between the native DNA and the methylated DNA lies in the on-site energies of (methylated) cytosine bases. The intra- and inter-strand hopping integrals between two nearest neighboring guanine base and (methylated) cytosine base also change with the addition of the methyl groups. Our calculations show that in the phase-coherent limit, the transmission of the methylated strand is close to the native strand when the energy is nearby the highest occupied molecular orbital level and larger than the native strand by 5 times in the bandgap. The trend in transmission also holds in the presence of the decoherence with the same rate. The lower conductance for the methylated strand in the experiment is suggested to be caused by the more stable structure due to the introduction of the methyl groups. We also study the role of the exchange-correlation functional and the effect of contact coupling by choosing coupling strengths ranging from weak to strong coupling limit.

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

Synthesis of Tb{sub 4}O{sub 7} complexed with reduced graphene oxide for Rhodamine-B absorption

Highlights: • Tb–rGO composite was fabricated via a facile thermally reduction process. • The green and blue emissions were both observed in the composite. • The composite exhibited efficient absorption capability for Rhodamine-B. - Abstract: Tb{sub 4}O{sub 7} complexed with reduced graphene oxide composite (Tb–rGO) had been designed and fabricated by a facile thermal reduction method. The formation of Tb{sub 4}O{sub 7} particles and reduction of graphene oxide (GO) occurred simultaneously, and partial terbium ions would be complexed with rGO via oxygen-containing function groups on rGO sheets. Introducing of terbium ions could effectively tune the photoluminescence properties of rGO, and the composite exhibited the typical green emission of terbium ions as well as the blue self-luminescence of graphene entered at 440 nm. Moreover, Tb–rGO had demonstrated its high capability as an organic dye (Rhodamine-B) scavenger with high speed and efficiency. The findings showed the promising applications for large-scale removal of organic dye contaminants, especially in the field of waste water treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Water as a green solvent for efficient synthesis of isocoumarins through microwave-accelerated and Rh/Cu-catalyzed C-H/O-H bond functionalization

Green chemistry that uses water as a solvent has recently received great attention in organic synthesis. Here we report an efficient synthesis of biologically important isocoumarins through direct cleavage of C–H/O–H bonds by microwave-accelerated and Rh/Cu-catalyzed oxidative annulation of various substituted benzoic acids, where water is used as the only solvent in the reactions. The remarkable features of this “green” methodology include high product yields, wide tolerance of various functional groups as substrates, and excellent region-/site-specificities, thus rendering this methodology a highly versatile and eco-friendly alternative to the existing methods for synthesizing isocoumarins and other biologically important derivatives such as isoquinolones.

Li, Qiu↗
NASA NTRS1967

Computer program for network synthesis by frequency response fit

Computer program synthesizes a passive network by minimizing the difference in desired and actual frequency response. The program solves for the critical points of the error function /weighted least squares fit between calculated and desired frequency response/ by the multivariable Newton-Raphson method with components constrained to an admissible region.

Green, S.↗
NASA NTRS2011

Polarimetric, Two-Color, Photon-Counting Laser Altimeter Measurements of Forest Canopy Structure

Laser altimeter measurements of forest stands with distinct structures and compositions have been acquired at 532 nm (green) and 1064 nm (near-infrared) wavelengths and parallel and perpendicular polarization states using the Slope Imaging Multi-polarization Photon Counting Lidar (SIMPL). The micropulse, single photon ranging measurement approach employed by SIMPL provides canopy structure measurements with high vertical and spatial resolution. Using a height distribution analysis method adapted from conventional, 1064 nm, full-waveform lidar remote sensing, the sensitivity of two parameters commonly used for above-ground biomass estimation are compared as a function of wavelength. The results for the height of median energy (HOME) and canopy cover are for the most part very similar, indicating biomass estimations using lidars operating at green and near-infrared wavelengths will yield comparable estimates. The expected detection of increasing depolarization with depth into the canopies due to volume multiple-scattering was not observed, possibly due to the small laser footprint and the small detector field of view used in the SIMPL instrument. The results of this work provide pathfinder information for NASA's ICESat-2 mission that will employ a 532 nm, micropulse, photon counting laser altimeter.

Harding, David J.↗
DOE OSTI2018

Green Synthesis of Amino Acid Functionalized Multi-walled Carbon Nanotubes/Poly(amide–imide) Based on N-Trimellitylimido-S-valine Nanocomposites by Sonochemical Technique

Herein, a functional S-valine amino-acid (valine) based poly(amide–imide) (PAI) was prepared in a green situation. Carbon nanotubes (NTs) were functionalized with valine to fabricate NT/PAI nanostructures composite (PNCs) by incorporating NTs into the PAI matrix. Homogeneous dispersion of NTs was achieved by the modified NTs and ultrasonication method. The influences of the functionalized NTs on the morphology, structure, and thermal of PNCs were characterized extensively by several techniques. The findings showed that the modified NTs caused a fine interaction with PAI chains and improvement dispersion of NTs in the matrix along with much enhanced thermal stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Two-color pyrometry based flame to fuel surface radiative heat flux diagnostic using flamelets

In this study, a non-intrusive two-color pyrometry based radiative heat flux diagnostic is presented that accounts for the self-absorption effects. This diagnostic relies on looking up the flame temperature and soot volume fraction using the ratio of color intensities obtained from digital cameras and numerical solutions of 1D steady-state diffusion flames. Virtual two color pyrometry of computed flame show a unique one-to-one mapping of strained flames with intensity ratio; thereby allowing flames to be indexed and creation of a two-color flamelet manifold (TCFM). The TCFM is a function of two variables; the ratio of red to green intensities (flame index) and physical distance to the stoichiometric surface defined using a level-set function. The developed diagnostic is used in upward flame spread experiments where an approximate flame hull reconstruction method is applied to provide the 3D level-set function and intensity ratio for use of TCFM to provide radiative absorption properties for 3D ray tracing. Accounting for self- absorption effects provide improved soot volume fraction estimates. In conclusion, the radiative heat flux estimates are found to be in very good agreement with literature and improved results are obtained near the flame base.

42 ENGINEERING↗
DOE OSTI2020

Monte Carlo simulations for understanding the transport properties of metallic nanowires

We report the conductance calculation of metallic nanowires of different metals under the application of a tensile force. The elongation induced by the tensile force was simulated by means of the canonical Monte Carlo method combined with the embedded atom method to compute the energy of the system. We studied nanowires composed of Ag, Au, Pt and Cu. The conductance was calculated by means of the Landauer formula and the non-equilibrium Green function formalism. As previously verified experimentally and using other simulation techniques, the conductance is quantized. In addition to this, we have found that there is a strong correlation between the magnitude of the conductance and the width of the nanowire at its thinnest point. Conductance histograms were analyzed for all the different metals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials for the biorefinery: high bio-content, shape memory Kraft lignin-derived non-isocyanate polyurethane foams using a non-toxic protocol

Polyurethanes are among the top six polymers produced in the world and are widely used in the automotive, furniture, construction and appliance industry for their light weight, impact resistance, and insulating properties. However, the use of hazardous diisocyanates used in polyurethane formulations has led many to search for more sustainable alternatives. The lignin component of biomass has been targeted to replace the often toxic and petroleum-derived precursors to polymer synthesis in support of the biorefinery concept where natural materials are used as the feedstock for commodity plastics. The use of lignin is often hampered due to its low reactivity, heterogeneity and the necessity of employing extensive purification and/or functionalization measures to ensure materials are of comparable quality. In this report, a unique method is presented for the synthesis and processing of a non-toxic, non-isocyanate polyurethane foam utilizing unmodified Kraft lignin and a biobased curing agent. Here, raw Kraft lignin is functionalized with green organic carbonates and a non-toxic approach is taken to solubilize the precursors with a curing agent from renewable fatty acids enabling rapid gel-times. For the first time, a NIPU foam from lignin is synthesized while the structure–property relationship of different reaction mixtures is studied demonstrating shape memory capacity and 100% biobased carbon content.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Single-particle spectroscopic factors for spherical nuclei

Within the self-consistent theory of finite Fermi systems, the total single-particle spectroscopic factors for seven doubly magic nuclei of {sup 40}Ca, {sup 48}Ca, {sup 56}Ni, {sup 78}Ni, {sup 100}Sn, {sup 132}Sn, and {sup 208}Pb and for the {sup 188–212}Pb chain of semimagic even lead isotopes are calculated by the energy-density-functional method implemented with a functional in the form proposed by Fayans and his coauthors. The spectroscopic factor is expressed in terms of the Z factor, which is the residue of the single-particle Green’s function at the single-particle pole. The total Z factor calculated in the present study involves both effects of coupling to phonons and the volume Z factor, which is due to the fact that the mass operator features an energy dependence not associated with surface phonons. The volume Z factor is on the same order of magnitude as the phonon-coupling contribution. The volume effect depends only slightly on the nuclear species and on the single-particle state λ. On the contrary, the phonon contribution to the total spectroscopic factor changes upon going over from one state to another and from one nuclear species to another.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1985

Analysis of elliptical and circular microstrip antennas using moment method

A method of calculating the input impedance of either a circular or a slightly elliptical microstrip antenna excited by a coaxial probe is presented. Using the reaction integral equation and the exact dyadic Green's function, the finite substrate thickness is taken into account in the formulation. Good agreement with experimental results for an elliptical patch is obtained and a design procedure for a circularly polarized antenna is presented.

Bailey, M. C.↗
NASA NTRS1992

Crack-mouth displacements for semielliptical surface cracks subjected to remote tension and bending loads

The exact analytical solution for an embedded elliptical crack in an infinite body subjected to arbitrary loading was used in conjunction with the finite element alternating method to obtain crack-mouth-opening displacements (CMOD) for surface cracks in finite plates subjected to remote tension. Identical surface-crack configurations were also analyzed with the finite element method using 20-noded element for plates subjected to both remote tension and bending. The CMODs from these two methods generally agreed within a few percent of each other. Comparisons made with experimental results obtained from surface cracks in welded aluminum alloy specimens subjected to tension also showed good agreement. Empirical equations were developed for CMOD for a wide range of surface-crack shapes and sizes subjected to tension and bending loads. These equations were obtained by modifying the Green-Sneddon exact solution for an elliptical crack in an infinite body to account for finite boundary effects. These equations should be useful in monitoring surface-crack growth in tests and in developing complete crack-face-displacement equations for use in three-dimensional weight-function methods.

Raju, Ivatury S.↗
DOE OSTI2013

Random sampling of the Green’s Functions for reversible reactions with an intermediate state

Exact random variate generators were developed to sample Green’s functions used in Brownian Dynamics (BD) algorithms for the simulations of chemical systems. These algorithms, which use less than a kilobyte of memory, provide a useful alternative to the table look-up method that has been used in similar work. The cases that are studied with this approach are (1) diffusion-influenced reactions; (2) reversible diffusion-influenced reactions and (3) reactions with an intermediate state such as enzymatic catalysis. The results are validated by comparison with those obtained by the Independent Reaction Times (IRT) method. This work is part of our effort in developing models to understand the role of radiation chemistry in the radiation effects on human body and may eventually be included in event-based models of space radiation risk.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1975

Combustion instability with partial length acoustic liners

The development is discussed of analytical techniques and numerical methods for the prediction of the stability behavior of liquid propellant rocket combustors with partial length acoustic liners, injector face baffles, and nonlinear combustion responses. Three primary objectives included: (1) extension of the Green's Function integral-iteration technique previously developed so that nonlinear three dimensional wave propagation effects could be included in stability predictions; (2) development of an analytical technique and a computer program for the prediction of the damping effects caused by injector face baffles; and (3) inclusion of a nonlinear, wave distortation dependent, combustion response model in the global stability analysis and determination of its effect on combustor stability.

Mitchell, C. E.↗
NASA NTRS1983

An integral analysis of transonic normal shock wave/turbulent boundary layer interactions in internal flow

An approximate integral viscous-inviscid interaction method is presented for calculating the development of a turbulent boundary layer subjected to a normal shock wave induced adverse pressure gradient in an internal axisymmetric flow. The inflow conditions and the downstream pressure are provided for the computation. In the supersonic region of shock pressure rise, the Prandtl-Meyer function is used to couple the viscous and inviscid flows. An analytical model for the coupling process is postulated and appropriate equations are defined. Downstream of the sonic point, one-dimensional inviscid flow is assumed for coupling with the viscous flow. The turbulent boundary layer is calculated using Green's integral lag-entrainment method. Comparisons of the solutions with the experimental data are made for interactions which are unseparated, near separation and separated. For comparison purposes, solutions to the time-dependent, mass-averaged, Navier-Stokes equations incorporating a two-equation, Wilcox-Rubesin turbulence model are also shown. The computed results from the integral method show good agreement with experimental data for unseparated interactions and reasonable agreement with the trend of the viscous effects when the interaction becomes increasingly separated.

Om, D.↗
DOE OSTI2018

Direct ink write fabrication of transparent ceramic gain media

Solid-state laser gain media based on the garnet structure with two spatially distinct but optically contiguous regions have been fabricated. Transparent gain media comprised of a central core of Y 2.97 Nd 0.03 Al 5.00 O 12.00 (Nd:YAG) and an undoped cladding region of Y 3 Al 5 O 12 (YAG) were fabricated by direct ink write and transparent ceramic processing. Direct ink write (DIW) was employed to form the green body, offering a general route to preparing functionally structured solid-state laser gain media. Lastly, fully-dense transparent optical ceramics in a “top hat” geometry with YAG/Nd:YAG have been fabricated by DIW methods with optical scatter at 1064 nm of <3%/cm.

(140.3580) Lasers↗