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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electron- and photon-impact ionization of furfural

The He(I) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green’s function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″ + 21a′ highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.

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

Excitation spectra of quantum matter without quasiparticles. II. Random t - J models

Here, we present numerical solutions of the spectral functions of large dimension t -J models with random nearest neighbor exchange and global SU(M) spin rotation symmetry. The solutions are obtained from the saddle-point equations of the large dimension limit, followed by the large M limit. The same saddle point equations also apply to the model with all-to-all and random hopping and exchange. Such a t -J model realizes a deconfined critical state proposed as a model for the optimally doped cuprates. The large M theory involves Green’s functions for fractionalized spinons and holons carrying emergent U(1) gauge charges, obeying relations similar to those of the Sachdev-Ye-Kitaev (SYK) models. The low frequency spectral functions are compared with an analytic analysis of the operator scaling dimensions with good agreement. We also compute the low frequency and temperature behavior of experimentally observable gauge-invariant observables: the electron Green’s function, the local spin susceptibility and the optical conductivity, along with the temperature dependence of the d.c. resistivity. The time reparameterization soft mode (equivalent to the boundary graviton in holographically dual models of two-dimensional quantum gravity) makes important contributions to all observables and provides a linear-in-temperature contribution to the d.c. resistivity.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Vacuum polarization in the field of a multidimensional global monopole

An approximate expression for the Euclidean Green function of a massless scalar field in the spacetime of a multidimensional global monopole has been derived. Expressions for the vacuum expectation values 〈ϕ{sup 2}〉{sub ren} and 〈T{sub 00}〉{sub ren} have been derived by the dimensional regularization method. Comparison with the results obtained by alternative regularization methods is made.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2013

A Green's Function Approach to Simulate DNA Damage by the Indirect Effect

The DNA damage is of fundamental importance in the understanding of the effects of ionizing radiation. DNA is damaged by the direct effect of radiation (e.g. direct ionization) and by indirect effect (e.g. damage by.OH radicals created by the radiolysis of water). Despite years of research, many questions on the DNA damage by ionizing radiation remains. In the recent years, the Green's functions of the diffusion equation (GFDE) have been used extensively in biochemistry [1], notably to simulate biochemical networks in time and space [2]. In our future work on DNA damage, we wish to use an approach based on the GFDE to refine existing models on the indirect effect of ionizing radiation on DNA. To do so, we will use the code RITRACKS [3] developed at the NASA Johnson Space Center to simulate the radiation track structure and calculate the position of radiolytic species after irradiation. We have also recently developed an efficient Monte‐Carlo sampling algorithm for the GFDE of reversible reactions with an intermediate state [4], which can be modified and adapted to simulate DNA damage by free radicals. To do so, we will use the known reaction rate constants between radicals (OH, eaq, H,...) and the DNA bases, sugars and phosphates and use the sampling algorithms to simulate the diffusion of free radicals and chemical reactions with DNA. These techniques should help the understanding of the contribution of the indirect effect in the formation of DNA damage and double‐strand breaks.

Plante, Ianik↗
DOE OSTI2023

Tensor train continuous time solver for quantum impurity models

The simulation of strongly correlated quantum impurity models is a significant challenge in modern condensed matter physics that has multiple important applications. Thus far, the most successful methods for approaching this challenge involve Monte Carlo techniques that accurately and reliably sample perturbative expansions to any order. However, the cost of obtaining high precision through these methods is high. Recently, tensor train decomposition techniques have been developed as an alternative to Monte Carlo integration. In this study, we apply these techniques to the single-impurity Anderson model at equilibrium by calculating the systematic expansion in power of the hybridization of the impurity with the bath. Furthermore, we demonstrate the performance of the method in a paradigmatic application, examining the first-order phase transition on the infinite-dimensional Bethe lattice, which can be mapped to an impurity model through dynamical mean field theory. Our results indicate that using tensor train decomposition schemes allows the calculation of finite-temperature Green's functions and thermodynamic observables with unprecedented accuracy. The methodology holds promise for future applications to frustrated multiorbital systems, using a combination of partially summed series with other techniques pioneered in diagrammatic and continuous time quantum Monte Carlo.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

B-spline algebraic diagrammatic construction: Application to photoionization cross-sections and high-order harmonic generation

We present the first implementation of the ab initio many-body Green's function method, algebraic diagrammatic construction (ADC), in the B-spline single-electron basis. B-spline versions of the first order [ADC(1)] and second order [ADC(2)] schemes for the polarization propagator are developed and applied to the ab initio calculation of static (photoionization cross-sections) and dynamic (high-order harmonic generation spectra) quantities. We show that the cross-section features that pose a challenge for the Gaussian basis calculations, such as Cooper minima and high-energy tails, are found to be reproduced by the B-spline ADC in a very good agreement with the experiment. We also present the first dynamic B-spline ADC results, showing that the effect of the Cooper minimum on the high-order harmonic generation spectrum of Ar is correctly predicted by the time-dependent ADC calculation in the B-spline basis. The present development paves the way for the application of the B-spline ADC to both energy- and time-resolved theoretical studies of many-electron phenomena in atoms, molecules, and clusters.

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

Semiconductor Hyperbolic Metamaterials at the Quantum Limit

We study semiconductor hyperbolic metamaterials (SHMs) at the quantum limit experimentally using spectroscopic ellipsometry as well as theoretically using a new microscopic theory. The theory is a combination of microscopic density matrix approach for the material response and Green’s function approach for the propagating electric field. Our approach predicts absorptivity of the full multilayer system and for the first time allows the prediction of in-plane and out-of-plane dielectric functions for every individual layer constructing the SHM as well as effective dielectric functions that can be used to describe a homogenized SHM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The effects of earth model uncertainty on the inversion of seismic data for seismic source functions

SUMMARY We use Monte Carlo simulations to explore the effects of earth model uncertainty on the estimation of the seismic source time functions that correspond to the six independent components of the point source seismic moment tensor. Specifically, we invert synthetic data using Green’s functions estimated from a suite of earth models that contain stochastic density and seismic wave-speed heterogeneities. We find that the primary effect of earth model uncertainty on the data is that the amplitude of the first-arriving seismic energy is reduced, and that this amplitude reduction is proportional to the magnitude of the stochastic heterogeneities. Also, we find that the amplitude of the estimated seismic source functions can be under- or overestimated, depending on the stochastic earth model used to create the data. This effect is totally unpredictable, meaning that uncertainty in the earth model can lead to unpredictable biases in the amplitude of the estimated seismic source functions.

58 GEOSCIENCES↗
DOE OSTI2020

Multiscale Approach to Fast ModSim for Laser Processing of Metals for Future Nuclear Deterrence Environments

Predicting performance of parts produced using laser-metal processing remains an out- standing challenge. While many computational models exist, they are generally too computationally expensive to simulate the build of an engineering-scale part. This work develops a reduced order thermal model of a laser-metal system using analytical Green's function solutions to the linear heat equation, representing a step towards achieving a full part performance prediction in an "overnight" time frame. The developed model is able to calculate a thermal history for an example problem 72 times faster than a traditional FEM method. The model parameters are calibrated using a non-linear solution and microstructures and residual stresses calculated and compared to a non-linear case. The calibrated model shows promising agreement with a non-linear solution.

36 MATERIALS SCIENCE↗
NASA NTRS1979

A simplified computer program for the prediction of the linear stability behavior of liquid propellant combustors

A program for predicting the linear stability of liquid propellant rocket engines is presented. The underlying model assumptions and analytical steps necessary for understanding the program and its input and output are also given. The rocket engine is modeled as a right circular cylinder with an injector with a concentrated combustion zone, a nozzle, finite mean flow, and an acoustic admittance, or the sensitive time lag theory. The resulting partial differential equations are combined into two governing integral equations by the use of the Green's function method. These equations are solved using a successive approximation technique for the small amplitude (linear) case. The computational method used as well as the various user options available are discussed. Finally, a flow diagram, sample input and output for a typical application and a complete program listing for program MODULE are presented.

Mitchell, C. E.↗
NASA NTRS2000

The chimeric eukaryote: origin of the nucleus from the karyomastigont in amitochondriate protists

We present a testable model for the origin of the nucleus, the membrane-bounded organelle that defines eukaryotes. A chimeric cell evolved via symbiogenesis by syntrophic merger between an archaebacterium and a eubacterium. The archaebacterium, a thermoacidophil resembling extant Thermoplasma, generated hydrogen sulfide to protect the eubacterium, a heterotrophic swimmer comparable to Spirochaeta or Hollandina that oxidized sulfide to sulfur. Selection pressure for speed swimming and oxygen avoidance led to an ancient analogue of the extant cosmopolitan bacterial consortium "Thiodendron latens." By eubacterial-archaebacterial genetic integration, the chimera, an amitochondriate heterotroph, evolved. This "earliest branching protist" that formed by permanent DNA recombination generated the nucleus as a component of the karyomastigont, an intracellular complex that assured genetic continuity of the former symbionts. The karyomastigont organellar system, common in extant amitochondriate protists as well as in presumed mitochondriate ancestors, minimally consists of a single nucleus, a single kinetosome and their protein connector. As predecessor of standard mitosis, the karyomastigont preceded free (unattached) nuclei. The nucleus evolved in karyomastigont ancestors by detachment at least five times (archamoebae, calonymphids, chlorophyte green algae, ciliates, foraminifera). This specific model of syntrophic chimeric fusion can be proved by sequence comparison of functional domains of motility proteins isolated from candidate taxa.

Review, Tutorial↗
NASA NTRS2011

Technique for Solving Electrically Small to Large Structures for Broadband Applications

Fast iterative algorithms are often used for solving Method of Moments (MoM) systems, having a large number of unknowns, to determine current distribution and other parameters. The most commonly used fast methods include the fast multipole method (FMM), the precorrected fast Fourier transform (PFFT), and low-rank QR compression methods. These methods reduce the O(N) memory and time requirements to O(N log N) by compressing the dense MoM system so as to exploit the physics of Green s Function interactions. FFT-based techniques for solving such problems are efficient for spacefilling and uniform structures, but their performance substantially degrades for non-uniformly distributed structures due to the inherent need to employ a uniform global grid. FMM or QR techniques are better suited than FFT techniques; however, neither the FMM nor the QR technique can be used at all frequencies. This method has been developed to efficiently solve for a desired parameter of a system or device that can include both electrically large FMM elements, and electrically small QR elements. The system or device is set up as an oct-tree structure that can include regions of both the FMM type and the QR type. The system is enclosed with a cube at a 0- th level, splitting the cube at the 0-th level into eight child cubes. This forms cubes at a 1st level, recursively repeating the splitting process for cubes at successive levels until a desired number of levels is created. For each cube that is thus formed, neighbor lists and interaction lists are maintained. An iterative solver is then used to determine a first matrix vector product for any electrically large elements as well as a second matrix vector product for any electrically small elements that are included in the structure. These matrix vector products for the electrically large and small elements are combined, and a net delta for a combination of the matrix vector products is determined. The iteration continues until a net delta is obtained that is within the predefined limits. The matrix vector products that were last obtained are used to solve for the desired parameter. The solution for the desired parameter is then presented to a user in a tangible form; for example, on a display.

Jandhyala, Vikram↗
DOE OSTI2013

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

Identification of endocrine disrupting chemicals is one of the important goals of environmental chemical hazard screening. We report on the development of validated in silico predictors of chemicals likely to cause estrogen receptor (ER)-mediated endocrine disruption to facilitate their prioritization for future screening. A database of relative binding affinity of a large number of ERα and/or ERβ ligands was assembled (546 for ERα and 137 for ERβ). Both single-task learning (STL) and multi-task learning (MTL) continuous quantitative structure–activity relationship (QSAR) models were developed for predicting ligand binding affinity to ERα or ERβ. High predictive accuracy was achieved for ERα binding affinity (MTL R{sup 2} = 0.71, STL R{sup 2} = 0.73). For ERβ binding affinity, MTL models were significantly more predictive (R{sup 2} = 0.53, p < 0.05) than STL models. In addition, docking studies were performed on a set of ER agonists/antagonists (67 agonists and 39 antagonists for ERα, 48 agonists and 32 antagonists for ERβ, supplemented by putative decoys/non-binders) using the following ER structures (in complexes with respective ligands) retrieved from the Protein Data Bank: ERα agonist (PDB ID: 1L2I), ERα antagonist (PDB ID: 3DT3), ERβ agonist (PDB ID: 2NV7), and ERβ antagonist (PDB ID: 1L2J). We found that all four ER conformations discriminated their corresponding ligands from presumed non-binders. Finally, both QSAR models and ER structures were employed in parallel to virtually screen several large libraries of environmental chemicals to derive a ligand- and structure-based prioritized list of putative estrogenic compounds to be used for in vitro and in vivo experimental validation. - Highlights: • This is the largest curated dataset inclusive of ERα and β (the latter is unique). • New methodology that for the first time affords acceptable ERβ models. • A combination of QSAR and docking enables prediction of affinity and function. • The results have potential applications to green chemistry. • Models are publicly available for virtual screening via a web portal.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

The Effects of Atmospheric Models on the Estimation of Infrasonic Source Functions at the Source Physics Experiment

We invert infrasound signals for an equivalent seismoacoustic source function using different atmospheric models to produce the necessary Green’s functions. The infrasound signals were produced by a series of underground chemical explosions as part of the Source Physics Experiment (SPE). In a previous study, we inverted the infrasound data using so-called predictive atmospheric models, which were based on historic, regional-scaled, publicly available weather observations interpolated onto a 3D grid. For the work presented here, we invert the same infrasound data, but using atmospheric models based on weather data collected in a time window that includes the approximate time of the explosion experiments, which we term postdictive models. We build two versions of the postdictive models for each SPE event: one that is based solely on the regional scaled observations, and one that is based on both regional scaled observations combined with on-site observations obtained by a weather sonde released at the time of the SPE. We then invert the observed data set three times, once for each atmospheric model type. We find that the estimated seismoacoustic source functions are relatively similar in waveform shape regardless of which atmospheric model that we used to construct the Green’s functions. However, we find that the amplitude of the estimated source functions is systematically dependent on the atmospheric model type: using the predictive atmospheric models to invert the data generally yields estimated source functions that are larger in amplitude than those estimated using the postdictive models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Modeling of Turbulence Generated Noise in Jets

A numerically calculated Green's function is used to predict jet noise spectrum and its far-field directivity. A linearized form of Lilley's equation governs the non-causal Green s function of interest, with the non-linear terms on the right hand side identified as the source. In this paper, contributions from the so-called self- and shear-noise source terms will be discussed. A Reynolds-averaged Navier-Stokes solution yields the required mean flow as well as time- and length scales of a noise-generating turbulent eddy. A non-compact source, with exponential temporal and spatial functions, is used to describe the turbulence velocity correlation tensors. It is shown that while an exact non-causal Green's function accurately predicts the observed shift in the location of the spectrum peak with angle as well as the angularity of sound at moderate Mach numbers, at high subsonic and supersonic acoustic Mach numbers the polar directivity of radiated sound is not entirely captured by this Green's function. Results presented for Mach 0.5 and 0.9 isothermal jets, as well as a Mach 0.8 hot jet conclude that near the peak radiation angle a different source/Green's function convolution integral may be required in order to capture the peak observed directivity of jet noise.

Khavaran, Abbas↗
DOE OSTI2014

Theory of two-step two-proton decays of nuclei

A general theory of many-body diagonal and nondiagonal one-proton decays of spherical and deformed nuclei is developed on the basis of an approach not employing R-matrix theory in describing deep-subbarrier alpha and one-proton decays of nuclei but relying on integral formulas for the widths with respect to these decays. With the aid of this theory and by means of a diagram technique, a formalism is developed for describing two-step two-proton decays of a (Z, A) parent nucleus, which proceed as two successive time-separated one-proton decays of the parent and intermediate [(Z − 1, A − 1)] nuclei, these decays being related by the Green’s function for the intermediate nucleus, G(Z − 1, A − 1). It is shown that, upon taking into account, in this Green’s function, intermediate-nucleus states that are on- and off-shell states for the decaying system, there arise, respectively, sequential and virtual two-proton decays of parent nuclei. Expressions for the widths with respect to sequential and virtual two-proton decays from the ground and excited states of spherical and deformed nuclei and for the angular and energy distributions of emitted protons are obtained.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1994

Green's formula and variational principles for cosmic-ray transport with application to rotating and shearing flows

Green's theorem and Green's formula for the diffusive cosmic-ray transport equation in relativistic flows are derived. Green's formula gives the solution of the transport equation in terms of the Green's function of the adjoint transport equation, and in terms of distributed sources throughout the region R of interest, plus terms involving the particle intensity and streaming on the boundary. The adjoint transport equation describes the time-reversed particle transport. An Euler-Lagrange variational principle is then obtained for both the mean scattering frame distribution function f, and its adjoint f(dagger). Variations of the variational functional with respect to f(dagger) yield the transport equation, whereas variations of f yield the adjoint transport equation. The variational principle, when combined with Noether's theorem, yields the conservation law associated with Green's theorem. An investigation of the transport equation for steady, azimuthal, rotating flows suggests the introduction of a new independent variable H to replace the comoving frame momentum variable p'. For the case of rigid rotating flows, H is conserved and is shown to be analogous to the Hamiltonian for a bead on a rigidly rotating wire. The variable H corresponds to a balance between the centrifugal force and the particle inertia in the rotating frame. The physical interpretation of H includes a discussion of nonrelativistic and special relativistic rotating flows as well as the cases of aziuthal, differentially rotating flows about Schwarzs-child and Kerr black holes. Green's formula is then applied to the problem of the acceleration of ultra-high-energy cosmic rays by galactic rotation. The model for galactic rotation assumes an angular velocity law Omega = Omega(sub 0)(omega(sub 0)/omega), where omega denotes radial distance from the axis of rotation. Green's functions for the galactic rotation problem are used to investigate the spectrum of accelerated particles arising from monoenergetic and truncated power-law sources. We conclude that it is possible to accelerate particles beyond the knee by galactic rotation, but not in sufficient number to adequately explain the observed spectrum.

Webb, G. M.↗
DOE OSTI2013

Strength Loss in MA-MOX Green Pellets from Radiation Damage to Binders

The fracture strength of green Minor Actinides (MA)-MOX pellets containing 75 wt.% DUO2, 20 wt. % PuO2, 3 wt. % AmO2 and 2 wt. % NpO2 was studied as a function of storage time, after mixing in the binder and before sintering, to test the effect of radiation damage on binders. Fracture strength degraded continuously over the 10 days of the study for all three binders studied: PEG binder (Carbowax 8000), microcrystalline wax (Mobilcer X) and Styrene-acrylic copolymer (Duramax B1022) but the fracture strength of Duramax B1022 degraded the least. For instance, for several hours after mixing Carbowax 8000 with MA MOX, the fracture strength of a pellet was reasonably high and pellets were easily handled without breaking but the pellets were too weak to handle after 10 days. Strength measured using diametral compression test showed strength degradation was more rapid in pellets containing 1.0 wt. % Carbowax PEG 8000 compared to those containing only 0.2 wt. %, suggesting that irradiation not only left the binder less effective but also reduced the pellet strength. In contrast the strength of pellets containing Duramax B1022 degraded very little over the 10 day period. It was suggested that the styrene portion of the Duramax B1022 copolymer provided the radiation resistance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗