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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Simulation of Gas Production from Multilayered Hydrate-Bearing Media with Fully Coupled Flow, Thermal, Chemical and Geomechanical Processes Using TOUGH+Millstone. Part 2: Geomechanical Formulation and Numerical Coupling

The TOUGH+Millstone simulator has been developed for the analysis of coupled flow, thermal and geomechanical processes associated with the formation and/or dissociation of CH 4 hydrates in geological media. It is composed of two constituent codes: (a) a significantly enhanced version of the TOUGH+HYDRATE simulator, v2.0, that accounts for all known flow, physical, thermodynamic and chemical processes associated with the behavior of hydrate-bearing systems undergoing changes and includes the most recent advances in the description of the system properties, coupled seamlessly with (b) Millstone v1.0, a new code that addresses the conceptual, computational and mathematical shortcomings of earlier codes used to describe the geomechanical response of these systems. The capabilities of the TOUGH+Millstone code are demonstrated in the simulation and analysis of the system flow, thermal and geomechanical behavior during gas production from a realistic complex offshore hydrate deposit. In the second part of this series, we describe the Millstone geomechanical simulator. The hydrate-dependent, rate-based poromechanical formulation is presented and solved using a finite element discretization. A novel multimesh coupling scheme is introduced, wherein interpolators are automatically built to transfer data between the finite difference discretization of TOUGH+ and the finite element discretization of Millstone. We provide verification examples against analytic solutions for poroelasticity and a simplified demonstration problem for mechanically induced phase change in a hydrate sediment.

58 GEOSCIENCES↗
DOE OSTI2018

Full counting statistics in a serially coupled double quantum dot system with spin–orbit coupling

Highlights: •The quantum coherence dependence of FCS depends on the SOC-tuned hopping strength. •The spin polarization rates determine the formation of super-Poissonian shot noise. •The spin polarization rates and magnitude of magnetic field can induce a strong NDC. •The obvious energy-level detuning dependence of FCS can reflect the magnitude of SOC. •The dip position of the skewness can be used to qualitatively extract SOC strength. -- Abstract: We study the full counting statistics of electron transport through a serially coupled double quantum dot (QD) system with spin–orbit coupling (SOC) weakly coupled to two electrodes. We demonstrate that the spin polarizations of the source and drain electrodes determine whether the shot noise maintains super-Poissonian distribution, and whether the sign transitions of the skewness from positive to negative values and of the kurtosis from negative to positive values take place. In particular, the interplay between the spin polarizations of the source and drain electrodes and the magnitude of the external magnetic field, can give rise to a gate-voltage-tunable strong negative differential conductance (NDC) and the shot noise in this NDC region is significantly enhanced. Importantly, for a given SOC parameter, the obvious variation of the high-order current cumulants as a function of the energy-level detuning in a certain range, especially the dip position of the Fano factor of the skewness can be used to qualitatively extract the information about the magnitude of the SOC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Partitioned coupling strategies for multi-physically coupled radiative heat transfer problems

This article aims to propose new aspects concerning a partitioned solution strategy for multi-physically coupled fields including the physics of thermal radiation. Particularly, we focus on the partitioned treatment of electro–thermo-mechanical problems with an additional fourth thermal radiation field. One of the main goals is to take advantage of the flexibility of the partitioned approach to enable combinations of different simulation software and solvers. Within the frame of this article, we limit ourselves to the case of nonlinear thermoelasticity at finite strains, using temperature-dependent material parameters. For the thermal radiation field, diffuse radiating surfaces and gray participating media are assumed. Moreover, we present a robust and fast partitioned coupling strategy for the fourth field problem. Stability and efficiency of the implicit coupling algorithm are improved drawing on several methods to stabilize and to accelerate the convergence. To conclude and to review the effectiveness and the advantages of the additional thermal radiation field several numerical examples are considered to study the proposed algorithm. In particular we focus on an industrial application, namely the electro–thermo-mechanical modeling of the field-assisted sintering technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

An integrated coupling model for solving multiscale fluid-fluid coupling problems in SAM code

In this study, an integrated coupling method has been developed for solving multiscale fluid-fluid coupling problems in plant-scale safety analysis models in SAM (System Analysis Module) code. In this method, a higher-fidelity multi-dimensional (3D) flow module is used for reactor components of complex flow features (e.g., reactor core) and a lumped parameter one-dimensional (1D) flow module for plant-scale flow loops (e.g., primary loop pipe network), respectively. In this method, the 3D fluid equation/domain and 1D fluid equation/domain are tightly coupled at the residual level and solved simultaneously using the Newton’s method to overcome the convergence issues typically seen in existing approaches like separate domain approach, where the 3D fluid equation and 1D fluid equation are solved separately. Extensive and successful code verifications and demonstrations have been performed for this newly developed method. This new modeling approach significantly simplify the work flow in developing high-fidelity plant-scale safety analysis model, e.g. for pool-type reactors and pebble-bed reactors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

110th Anniversary : Thermal Coupling via Heat Transfer: A Potential Route to Simple Distillation Configurations with Lower Heat Duty

Numerous configurations are available for the separation of a multicomponent mixture by distillation; each of which has different energy requirements. Here, we classify heat integration (a valuable method of reducing energy requirements) within distillation into two categories: conventional thermal coupling with mass exchange between columns (TCM) and thermal coupling via heat transfer without mass exchange (TCH). The sharp split distillation configurations, with the lowest number of distillation sections and transfer streams, provide simple distillation configurations but are known to have heat duties that are much higher than the fully thermally coupled (FTC) or Petlyuk configuration. However, for a mixture with four or more components, FTC, having the maximum number of column sections, is a complex configuration to build and operate. Through specific examples of four and five component distillations, we present, for the first time, sharp split configurations, using only one TCH and no TCM, which have a lower heat duty than the corresponding FTC containing only TCM, without requiring substantial pressure changes in the system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Interfacial Coupling-Induced Ferromagnetic Insulator Phase in Manganite Film

Interfaces with subtle differences in atomic and electronic structures in perovskite ABO 3 heterostructures often yield intriguingly different properties, yet their exact roles remain elusive. Here, we report an integrated study of unusual transport, magnetic, and structural properties of Pr 0.67 Sr 0.33 MnO 3 film on SrTiO 3 substrate. The variations in the out-of-plane lattice constant and BO 6 octahedral rotation across the Pr 0.67 Sr 0.33 MnO 3 /SrTiO 3 interface strongly depend on the thickness of the Pr 0.67 Sr 0.33 MnO 3 film. In the 12-nm film, a new interface-sensitive ferromagnetic polaronic insulator (FI') phase is formed during the cubic-to-tetragonal phase transition of SrTiO 3 , apparently due to the enhanced electron–phonon interaction and atomic disorder in the film. The transport properties of the FI' phase in the 30-nm film are masked because of the reduced interfacial coupling and smaller interface-to-volume ratio. In conclusion, this work demonstrates how thickness-dependent interfacial coupling leads to the formation of a theoretically predicted ferromagnetic–polaronic insulator, as illustrated in a new phase diagram, that is otherwise ferromagnetic metal (FM) in bulk form.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory

This work deals with the perturbative treatment of spin-orbit-coupling (SOC) effects within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). We investigate two schemes for constructing the SFX2C-1e SOC matrix: the SFX2C-1e+SOC [der] scheme defines the SOC matrix elements based on SFX2C-1e analytic-derivative theory, hereby treating the SOC integrals as the perturbation; the SFX2C-1e+SOC [fd] scheme takes the difference between the X2C-1e and SFX2C-1e Hamiltonian matrices as the SOC perturbation. Furthermore, a mean-field approach in the SFX2C-1e framework is formulated and implemented to efficiently include two-electron SOC effects. Systematic approximations to the two-electron SOC integrals are also proposed and carefully assessed. Based on benchmark calculations of the second-order SOC corrections to the energies and electrical properties for a set of diatomic molecules, we show that the SFX2C-1e+SOC [der] scheme performs very well in the computation of perturbative SOC corrections and that the “2eSL” scheme, which neglects the (SS|SS)-type two-electron SOC integrals, is both efficient and accurate. In contrast, the SFX2C-1e+SOC [fd] scheme turns out to be incompatible with a perturbative treatment of SOC effects. Finally, as a first chemical application, we report high-accuracy calculations of the {sup 201}Hg quadrupole-coupling parameters of the recently characterized ethylmercury hydride (HHgCH{sub 2}CH{sub 3}) molecule based on SFX2C-1e coupled-cluster calculations augmented with second-order SOC corrections obtained at the Hartree-Fock level using the SFX2C-1e+SOC [der]/2eSL scheme.

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

Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations

The magnetic coupling of the chromium dimer cation, Cr{sub 2}{sup +}, has been an outstanding problem for decades. An optical absorption spectrum of Cr{sub 2}{sup +} has been obtained by photodissociation spectroscopy in the photon-energy range from 2.0 to 5.0 eV. Besides, calculations have been performed by the equation-of-motion coupled-cluster singles and doubles method for vertical excitation of the species. Their coincidence supports our assignment that the ground electronic state exhibits a ferromagnetic spin coupling, which is contrary to those of neutral and negatively charged dimers, Cr{sub 2} and Cr{sub 2}{sup −}, in their lowest spin states.

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

Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges and opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters) engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Stability, ghost, and strong coupling in nonrelativistic general covariant theory of gravity with {lambda}{ne}1

In this paper, we investigate three important issues: stability, ghost, and strong coupling, in the Horava-Melby-Thompson setup of the Horava-Lifshitz theory with {lambda}{ne}1, generalized recently by da Silva. We first develop the general linear scalar perturbations of the Friedmann-Robertson-Walker (FRW) universe with arbitrary spatial curvature and find that an immediate by-product of the setup is that, in all the inflationary models described by a scalar field, the FRW universe is necessarily flat. Applying them to the case of the Minkowski background, we find that it is stable, and, similar to the case {lambda}=1, the spin-0 graviton is eliminated. The vector perturbations vanish identically in the Minkowski background. Thus, similar to general relativity, a free gravitational field in this setup is completely described by a spin-2 massless graviton, even with {lambda}{ne}1. We also study the ghost problem in the FRW background and find explicitly the ghost-free conditions. To study the strong coupling problem, we consider two different kinds of spacetimes, all with the presence of matter: one is cosmological, and the other is static. We find that the coupling becomes strong for a process with energy higher than M{sub pl}|c{sub {psi}|}{sup 5/2} in the flat FRW background and M{sub pl}|c{sub {psi}|}{sup 3} in a static weak gravitational field, where |c{sub {psi}|{identical_to}}|(1-{lambda})/(3{lambda}-1)|{sup 1/2}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Coupled Vortex Oscillations in Spatially Separated Permalloy Squares

We experimentally study the magnetization dynamics of pairs of micron-sized permalloy squares coupled via their stray fields. The trajectories of the vortex cores in the Landau-domain patterns of the squares are mapped in real space using time-resolved scanning transmission x-ray microscopy. After excitation of one of the vortex cores with a short magnetic-field pulse, the system behaves like coupled harmonic oscillators. The coupling strength depends on the separation between the squares and the configuration of the vortex-core polarizations. Considering the excitation via a rotating in-plane magnetic field, it can be understood that only a weak response of the second vortex core is observed for equal core polarizations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Coupled Dirac Plasmons in Topological Insulators

Topological insulators are predicted to house spin-polarized two-dimensional Dirac plasmons. In topological insulator thin films, Dirac plasmons on the top and bottom surfaces will be coupled, giving rise to an unusual dispersion relationship. These plasmons are of interest both for fundamental science as well as applications in THz sensing and waveguiding. In this article, we present conclusive evidence for coupled Dirac plasmons excited in the surface states of topological insulator thin film stripe arrays by investigating how the plasmon frequency depends on both film thickness and stripe width. Bi 2 Se 3 films of thickness 50-200nm are patterned into periodic stripes of width 1-4μm to excite plasmons. The plasmon frequency dependence on both film thickness and stripe width is found to be in good agreement with theoretical models for couple 2D Dirac plasmons. Alternative explanations such as 2D massive plasmons are shown to be inconstant with data. Finally, effective mode indexes of up to 211 are reported, demonstrating incredible confinement of light in the THz frequency range.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Experimental evidence for chemo-mechanical coupling during carbon mineralization in ultramafic rocks

It is known that storing carbon dioxide in the subsurface as carbonate minerals has the benefit of long-term stability and immobility. Ultramafic rock formations have been suggested as a potential reservoir for this type of storage due to the availability of cations to react with dissolved carbon dioxide and the fast reaction rates associated with minerals common in ultramafic formations; however, the rapid reactions have the potential to couple with the mechanical and hydraulic behavior of the rocks and little is known about the extent and mechanisms of this coupling. In this study, we argue that the dissolution of primary minerals and the precipitation of secondary minerals along pre-existing fractures in samples lead to reductions in both the apparent Young's modulus and shear strength of aggregates, accompanied by reduction in permeability. Hydrostatic and triaxial deformation experiments were run on dunite samples saturated with de-ionized water and carbon dioxide-rich solutions while stress, strain, permeability and pore fluid chemistry were monitored. Sample microstructures were examined after reaction and deformation using scanning electron microscopy (SEM). The results show that channelized dissolution and carbonate mineral precipitation in the samples saturated with carbon dioxide-rich solutions modify the structure of grain boundaries, leading to the observed reductions in stiffness, strength and permeability. A geochemical model was run to help interpret fluid chemical data, and we find that the apparent reaction rates in our experiments are faster than rates calculated from powder reactors, suggesting mechanically enhanced reaction rates. In conclusion, we find that chemo-mechanical coupling during carbon mineralization in dunites leads to substantial modification of mechanical and hydraulic behavior that needs to be accounted for in future modeling efforts of in situ carbon mineralization projects.

58 GEOSCIENCES↗
DOE OSTI2014

Structural Analysis of N- and O-glycans Using ZIC-HILIC/Dialysis Coupled to NMR Detection

Protein glycosylation, an important and complex post-translational modification (PTM), is involved in various biological processes including the receptor-ligand and cell-cell interaction, and plays a crucial role in many biological functions. However, little is known about the glycan structures of important biological complex samples, and the conventional glycan enrichment strategy (i.e., size-exclusion column [SEC] separation,) prior to nuclear magnetic resonance (NMR) detection is time-consuming and tedious. In this study, we employed SEC, Zwitterionic hydrophilic interaction liquid chromatography (ZIC-HILIC), and ZIC-HILIC coupled with dialysis strategies to enrich the glycopeptides from the pronase E digests of RNase B, followed by NMR analysis of the glycoconjugate. Our results suggest that the ZIC-HILIC enrichment coupled with dialysis is the most efficient, which was thus applied to the analysis of biological complex sample, the pronase E digest of the secreted proteins from the fungi Aspergillus niger. The NMR spectra revealed that the secreted proteins from A. niger contain both N-linked glycans with a high-mannose core and O-linked glycans bearing mannose and glucose with 1->3 and 1->6 linkages. In all, our study provides compelling evidence that ZIC-HILIC separation coupled to dialysis is superior to the commonly used SEC separation to prepare glycopeptides for the downstream NMR analysis, which could greatly facilitate the future NMR-based glycoproteomics research.

A.niger↗