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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Verification and Validation: High Charge and Energy (HZE) Transport Codes and Future Development

In the present paper, we give the formalism for further developing a fully three-dimensional HZETRN code using marching procedures but also development of a new Green's function code is discussed. The final Green's function code is capable of not only validation in the space environment but also in ground based laboratories with directed beams of ions of specific energy and characterized with detailed diagnostic particle spectrometer devices. Special emphasis is given to verification of the computational procedures and validation of the resultant computational model using laboratory and spaceflight measurements. Due to historical requirements, two parallel development paths for computational model implementation using marching procedures and Green s function techniques are followed. A new version of the HZETRN code capable of simulating HZE ions with either laboratory or space boundary conditions is under development. Validation of computational models at this time is particularly important for President Bush s Initiative to develop infrastructure for human exploration with first target demonstration of the Crew Exploration Vehicle (CEV) in low Earth orbit in 2008.

Wilson, John W.↗
DOE OSTI2018

Tight-Binding Model Study of Anti-ferromagnetic Order in AA-Stacked Bi-layer Graphene

We address here the anti-ferromagnetic order present in AA-stacked bi-layer graphene in a transversely applied electric field. The system is described by kinetic energy with nearest-neighbor electron hopping with same hopping integral t{sub 1} for both the layers. Besides this, Coulomb interaction exists at A and B sub-lattices with same Coulomb correlation energy. The electron Green’s functions are calculated by Zubarev’s Green’s technique. The temperature-dependent anti-ferromagnetic magnetization is calculated from the Green’s function and is computed numerically and self-consistently. The strong on-site Coulomb interaction stabilizes the anti-ferromagnetic order in graphene. We assume that the electron spin at A site in the first layer is directed in the opposite direction to that of A site electron in the second layer. Similar spin order is observed for electrons in B site atom in reversed order. It is observed that anti-ferromagnetic (AFM) magnetization in the first layer nearly remains constant up to certain temperature and then increases with temperature, while the AFM magnetization in the second layer remains nearly constant and then rapidly decreases with temperature. The net AFM magnetization in bi-layer graphene remains constant and then rapidly increases with temperature. The evolution of the AFM magnetization is studied by varying transverse electric field, Coulomb energy, and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantifying the effect of 3D models on moment tensor results using synthetic data

Moment tensors provide vital information on seismic source properties for seismic events. Moment tensors require seismic wavespeed models to compute Green’s functions, which measure the impulse response between a given source and receiver. Traditionally, researchers have used one-dimensional velocity models to calculate Green’s functions since 1D Green’s functions are computationally cheap to compute. Local 1D velocity models can also accurately model waveforms at short distances (< 500 km). However, 1D velocity models do not account for lateral heterogeneity, which can cause significant misfit in tectonically complex regions such as the Middle East (Covellone and Savage, 2012). Green’s functions calculated using 3D seismic wavespeed models have been shown to perform better in tectonically complex regions (Covellone and Savage, 2012; Kintner and Modrak, 2022), so we are interested in quantifying the effect of considering 3D structure on moment tensor inversion results. The Middle East is an ideal study area for a synthetic moment tensor test for two reasons. Firstly, the Middle East is a tectonically complex region that has been heavily studied. Secondly, the Middle East has significant seismic activity throughout the region, but imperfect station coverage due to limited open data through large swaths of the domain. The tectonic complexity and uneven station coverage will test real-world performance even in a synthetic experiment.

58 GEOSCIENCES↗
DOE OSTI2014

Spin-dependent thermoelectronic transport of a single molecule magnet Mn(dmit){sub 2}

We investigate spin-dependent thermoelectronic transport properties of a single molecule magnet Mn(dmit){sub 2} sandwiched between two Au electrodes using first-principles density functional theory combined with nonequilibrium Green's function method. By applying a temperature difference between the two Au electrodes, spin-up and spin-down currents flowing in opposite directions can be induced due to asymmetric distribution of the spin-up and spin-down transmission spectra around the Fermi level. A pure spin current and 100% spin polarization are achieved by tuning back-gate voltage to the system. The spin caloritronics of the molecule with a perpendicular conformation is also explored, where the spin-down current is blocked strongly. These results suggest that Mn(dmit){sub 2} is a promising material for spin caloritronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Lepton–Nucleus Interactions within Microscopic Approaches

This review paper emphasizes the significance of microscopic calculations with quantified theoretical error estimates in studying lepton–nucleus interactions and their implications for electron scattering and accelerator neutrino oscillation measurements. We investigate two approaches: Green’s Function Monte Carlo and the extended factorization scheme, utilizing realistic nuclear target spectral functions. In our study, we include relativistic effects in Green’s Function Monte Carlo and validate the inclusive electron scattering cross section on carbon using available data. We compare the flux-folded cross sections for neutrino-carbon scattering with T2K and MINER$v$ A experiments, noting the substantial impact of relativistic effects in reducing the theoretical curve strength when compared to MINER$v$ A data. Additionally, we demonstrate that quantum Monte Carlo-based spectral functions accurately reproduce the quasi-elastic region in electron scattering data and T2K flux-folded cross sections. By comparing results from Green’s Function Monte Carlo and the spectral function approach, which share a similar initial target state description, we quantify errors associated with approximations in the factorization scheme and the relativistic treatment of kinematics in Green’s Function Monte Carlo.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1995

Efficient modeling of interconnects and capacitive discontinuities in high-speed digital circuits

Modeling of interconnects and associated discontinuities with the recent advances high-speed digital circuits has gained a considerable interest over the last decade although the theoretical bases for analyzing these structures were well-established as early as the 1960s. Ongoing research at the present time is focused on devising methods which can be applied to more general geometries than the ones considered in earlier days and, at the same time, improving the computational efficiency and accuracy of these methods. In this thesis, numerically efficient methods to compute the transmission line parameters of a multiconductor system and the equivalent capacitances of various strip discontinuities are presented based on the quasi-static approximation. The presented techniques are applicable to conductors embedded in an arbitrary number of dielectric layers with two possible locations of ground planes at the top and bottom of the dielectric layers. The cross-sections of conductors can be arbitrary as long as they can be described with polygons. An integral equation approach in conjunction with the collocation method is used in the presented methods. A closed-form Green's function is derived based on weighted real images thus avoiding nested infinite summations in the exact Green's function; therefore, this closed-form Green's function is numerically more efficient than the exact Green's function. All elements associated with the moment matrix are computed using the closed-form formulas. Various numerical examples are considered to verify the presented methods, and a comparison of the computed results with other published results showed good agreement.

Oh, K. S.↗
DOE OSTI2018

Effect of Gap Parameter on Electronic Heat Capacity and Magnetic Susceptibility of Graphene in the Presence of Holstein Phonons

Thermodynamic properties of gapped graphene-like structures by considering the effects of interaction between electrons and Holstein phonons have been studied. Particularly, we study the heat capacity and paramagnetic susceptibility of structures as a function of temperature within the Green’s function method with the help of Holstein model. The paramagnetic susceptibility and heat capacity can be derived by using density of states based on the Kubo formula. We have found the energy dependence of density of states for various values of gap in the presence of Holstein phonons. Finally, the temperature behaviors of specific heat and spin susceptibility of gapped graphene structure due to electron-phonon coupling have been investigated. Our results show the electron-phonon interaction leads to the appearance of a double van Hov singularity for each value of gap parameter. Also, electron-phonon coupling affects the value of heat capacity and magnetic susceptibility at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Theoretical model study of dynamic ferromagnetic susceptibility in mono-layer graphene

We report here a microscopic theoretical study of dynamic ferromagnetic spin susceptibility of electrons for graphene systems, which deal with a tight-binding model Hamiltonian consisting of the hopping of electrons up to third-nearest-neighbors, impurity and substrate effects besides Coulomb interaction of electrons at A-and B- sub- lattices. The spin susceptibility involves four two-particle Green’s functions, which are calculated by Zubarev’s Green’s function technique. The up and down electron occupancies at A and B sub-lattices are computed numerically and self-consistently. The temperature dependent susceptibility shows a pronounced peak at Curie temperature for critical Coulomb interaction U{sub c} = 2.2t{sub 1}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Nonperturbative methods in HZE propagation

An analytical solution to the perturbative multiple collision series of a fragmenting HZE ion beam has limited usefulness since the first collision term has several hundred contributions, the second collision term has tens of thousands of contributions, and each successive collision term progresses to unwieldy computational proportions. Our previous work has revealed the multiple collision terms in the straight-ahead approximation to be simple products of a spatially dependent factor times a linear energy-dependent factor of limited domain and unit normalization. The properties of these forms allow the development of the nonperturbative summation of the series to all orders assuming energy-independent nuclear cross sections as matrix products of a scaled Green's function described herein. This nonperturbative Green's function with multiple scattering correction factors compares well with experiments using 670 MeV/u neon-20 ion beams in thick water targets.

Non-NASA Center↗
DOE OSTI2012

Ground-state properties of closed-shell nucleus {sup 56}Ni with realistic nucleon-nucleon interactions

We have calculated the ground-state energy of the doubly magic nucleus {sup 56}Ni within the framework of the Green's function using the CD-Bonn and N{sup 3}LO nucleon-nucleon potentials. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. Both the continuous and conventional choices of single particle energies are used. Additional binding energy is obtained from the inclusion of the hole-hole scattering term within the framework of the Green function approach. In this study, comparison of the calculated ground-state energies, obtained by using the Brueckner-Hartree-Fock approach using continuous choice and different nucleon-nucleon potentials, with the experimental value is accomplished. The results show good agreement between the calculated values and the experimental one for the {sup 56}Ni nucleus. The sensitivity of our results to the choice of the model space is examined.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Feasibility study of molecular memory device based on DNA using methylation to store information

DNA, because of its robustness and dense information storage capability, has been proposed as a potential candidate for next-generation storage media. However, encoding information into the DNA sequence requires molecular synthesis technology, which to date is costly and prone to synthesis errors. Reading the DNA strand information is also complex. Ideally, DNA storage will provide methods for modifying stored information. Here, we conduct a feasibility study investigating the use of the DNA 5-methylcytosine (5mC) methylation state as a molecular memory to store information. We propose a new 1-bit memory device and study, based on the density functional theory and non-equilibrium Green's function method, the feasibility of electrically reading the information. Our results show that changes to methylation states lead to changes in the peak of negative differential resistance which can be used to interrogate memory state. Our work demonstrates a new memory concept based on methylation state which can be beneficial in the design of next generation DNA based molecular electronic memory devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2011

The Prediction of Broadband Shock-Associated Noise Including Propagation Effects

An acoustic analogy is developed based on the Euler equations for broadband shock- associated noise (BBSAN) that directly incorporates the vector Green's function of the linearized Euler equations and a steady Reynolds-Averaged Navier-Stokes solution (SRANS) as the mean flow. The vector Green's function allows the BBSAN propagation through the jet shear layer to be determined. The large-scale coherent turbulence is modeled by two-point second order velocity cross-correlations. Turbulent length and time scales are related to the turbulent kinetic energy and dissipation. An adjoint vector Green's function solver is implemented to determine the vector Green's function based on a locally parallel mean flow at streamwise locations of the SRANS solution. However, the developed acoustic analogy could easily be based on any adjoint vector Green's function solver, such as one that makes no assumptions about the mean flow. The newly developed acoustic analogy can be simplified to one that uses the Green's function associated with the Helmholtz equation, which is consistent with the formulation of Morris and Miller (AIAAJ 2010). A large number of predictions are generated using three different nozzles over a wide range of fully expanded Mach numbers and jet stagnation temperatures. These predictions are compared with experimental data from multiple jet noise labs. In addition, two models for the so-called 'fine-scale' mixing noise are included in the comparisons. Improved BBSAN predictions are obtained relative to other models that do not include the propagation effects, especially in the upstream direction of the jet.

Miller, Steven↗
DOE OSTI2017

Development of the self-consistent approximation and its application to the problem of magnetoelastic resonance in an inhomogeneous medium

Our previously proposed approximation involving both the first and second terms of the expansion of the vertex function is generalized to the system of two interacting wavefields of different physical nature. A system of self-consistent equations for the matrix Green’s function and matrix vertex function is derived. On the basis of this matrix generalization of the new self-consistent approximation, a theory of magnetoelastic resonance is developed for a ferromagnetic model, where the magnetoelastic coupling parameter ε(x) is inhomogeneous. Equations for magnetoelastic resonance are analyzed for one-dimensional inhomogeneities of the coupling parameter. The diagonal and off-diagonal elements of the matrix Green’s function of the system of coupled spin and elastic waves are calculated with the change in the ratio between the average value ε and rms fluctuation Δε of the coupling parameter between waves from the homogeneous case (ε ≠ 0, Δε = 0) to the extremely randomized case (ε = 0, Δε ≠ 0) at various correlation wavenumbers of inhomogeneities k{sub c}. For the limiting case of infinite correlation radius (k{sub c} = 0), in addition to approximate expressions, exact analytical expressions corresponding to the summation of all diagrams of elements of the matrix Green’s function are obtained. The results calculated for an arbitrary k{sub c} value in the new self-consistent approximation are compared to the results obtained in the standard self-consistent approximation, where only the first term of the expansion of the vertex function is taken into account. It is shown that the new approximation corrects disadvantages of the Green’s functions calculated in the standard approximation such as the dome shape of resonances and bends on the sides of resonance peaks. The appearance of a fine structure of the spectrum in the form of a narrow resonance on the Green’s function of spin waves and a narrow antiresonance on the Green’s function of elastic waves, which was previously predicted in the standard self-consistent approximation, is confirmed. With an increase in the parameter k{sub c}, the Green’s functions calculated in the standard and new approximations approach each other and almost coincide with each other at k{sub c}/k ≥ 0.5. At the same time, the results of this work indicate that the new self-consistent approximation has a certain advantage for studying the problems of stochastic radiophysics in media with long-wavelength inhomogeneities (small k{sub c} values), because it describes both the shape and width of peaks much better than the standard approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Contactless electronic transport in a bio-molecular junction

Molecular electronics hold promise for next generation ultra-low power, nano-scale integrated electronics. The main challenge in molecular electronics is to make a reliable interface between molecules and metal electrodes. Interfacing metals and molecules detrimentally affects the characteristics of nano-scale molecular electronic devices. It is therefore essential to investigate alternative arrangements such as contact-less tunneling gaps wherever such configurations are feasible. We conduct ab initio density functional theory and non-equilibrium Green's functions calculations to investigate the transport properties of a biocompatible glycine molecular junction. By analyzing the localized molecular orbital energy distributions and transmission probabilities in the transport-gap, we find a glycine molecule confined between two gold electrodes, without making a contact, is energetically stable and possesses high tunneling current resembling an excellent ohmic-like interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

First principles design of divacancy defected graphene nanoribbon based rectifying and negative differential resistance device

We have studied using density functional theory and non-equilibrium Green’s function based approach, the electronic structures of 555-777 divacancy (DV) defected armchair edged graphene nanoribbons (AGNR) as well as the transport properties of AGNR based two-terminal devices constructed with one defected electrode and one N doped electrode. Introduction of 555-777 DV defect into AGNR results in shifting of the π and π∗ bands towards the higher energy value indicating a downward shift of the Fermi level. Formation of a potential barrier, analogous to that of conventional p-n junction, has been observed across the junction of defected and N-doped AGNR. The two terminal devices show diode like property with high rectifying efficiency for a wide range of bias voltages. The devices also show robust negative differential resistance with very high peak-to-valley ratio. Shift of the electrode energy states and modification of the transmission function with applied bias have been analyzed, in order to gain an insight into the nonlinear and asymmetric behavior of the current-voltage characteristics. Variation of the transport properties on the width of the ribbons has also been discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Integrated Multiscale Modeling of Molecular Computing Devices

Significant advances were made on all objectives of the research program. We have developed fast multiresolution methods for performing electronic structure calculations with emphasis on constructing efficient representations of functions and operators. We extended our approach to problems of scattering in solids, i.e. constructing fast algorithms for computing above the Fermi energy level. Part of the work was done in collaboration with Robert Harrison and George Fann at ORNL. Specific results (in part supported by this grant) are listed here and are described in greater detail. (1) We have implemented a fast algorithm to apply the Green's function for the free space (oscillatory) Helmholtz kernel. The algorithm maintains its speed and accuracy when the kernel is applied to functions with singularities. (2) We have developed a fast algorithm for applying periodic and quasi-periodic, oscillatory Green's functions and those with boundary conditions on simple domains. Importantly, the algorithm maintains its speed and accuracy when applied to functions with singularities. (3) We have developed a fast algorithm for obtaining and applying multiresolution representations of periodic and quasi-periodic Green's functions and Green's functions with boundary conditions on simple domains. (4) We have implemented modifications to improve the speed of adaptive multiresolution algorithms for applying operators which are represented via a Gaussian expansion. (5) We have constructed new nearly optimal quadratures for the sphere that are invariant under the icosahedral rotation group. (6) We obtained new results on approximation of functions by exponential sums and/or rational functions, one of the key methods that allows us to construct separated representations for Green's functions. (7) We developed a new fast and accurate reduction algorithm for obtaining optimal approximation of functions by exponential sums and/or their rational representations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

Self-consistent description of electrokinetic phenomena in particle-based simulations

A new computational method is presented for study suspensions of charged particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins, and porous particles embedded in a continuum electrolyte. A self-consistent Langevin description of the particles is adopted in which hydrodynamic and electrostatic interactions are included through a Green's function formalism. An Ewald-like split is adopted in order to satisfy arbitrary boundary conditions for the Stokeslet and Poisson Green functions, thereby providing a formalism that is applicable to any geometry and that can be extended to deformable objects. The convection-diffusion equation for the continuum ions is solved simultaneously considering Nernst-Planck diffusion. In conclusion, the method can be applied to systems at equilibrium and far from equilibrium. Its applicability is demonstrated in the context of electrokinetic motion, where it is shown that the ionic clouds associated with individual particles can be severely altered by the flow and concentration, leading to intriguing cooperative effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗