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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Modeling Multiple Time Scales during Glass Formation with Phase-Field Crystals

The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase-field crystal free energies and dynamic density functional theory is shown to successfully describe several aspects of glass formation over multiple time scales. Agreement with mode coupling theory is demonstrated for underdamped liquids at moderate supercoolings, and a rapidly growing dynamic correlation length is found to be associated with fragile behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Phase separation versus supersolid behavior in frustrated antiferromagnets

We investigate the competition between spin supersolidity and phase separation in a frustrated spin-half model of weakly coupled dimers. We start by considering systems of hard-core bosons on the square lattice, onto which the low-energy physics of the herein investigated spin model can be mapped, and devise a criterion for gauging the interplay between supersolid order and domain-wall formation based on strong-coupling arguments. Effective bosonic models for the spin model are derived via the contractor renormalization (CORE) algorithm and we propose to combine a self-consistent cluster mean-field solution with our criterion for the occurrence of phase separation to derive the phase diagram as a function of frustration and magnetic field. In the limit of strong frustration, the model is shown to be unstable toward phase separation, in contradiction with recently published results. However, a region of stable supersolidity is identified for intermediate frustration, in a parameter range of possible experimental relevance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Finding Matrix Product State Representations of Highly Excited Eigenstates of Many-Body Localized Hamiltonians

A key property of many-body localized Hamiltonians is the area law entanglement of even highly excited eigenstates. Matrix product states (MPS) can be used to efficiently represent low entanglement (area law) wave functions in one dimension. An important application of MPS is the widely used density matrix renormalization group (DMRG) algorithm for finding ground states of one-dimensional Hamiltonians. Here, we develop two algorithms, the shift-and-invert MPS (SIMPS) and excited state DMRG which find highly excited eigenstates of many-body localized Hamiltonians. Excited state DMRG uses a modified sweeping procedure to identify eigenstates, whereas SIMPS applies the inverse of the shifted Hamiltonian to a MPS multiple times to project out the targeted eigenstate. To demonstrate the power of these methods, we verify the breakdown of the eigenstate thermalization hypothesis in the many-body localized phase of the random field Heisenberg model, show the saturation of entanglement in the many-body localized phase, and generate local excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Modular approach for modeling cell motility

Modeling cell movement is a challenging task since the motility machinery is highly complex. Moreover, there is a rather broad diversity of different cell types. In order to obtain insights into generic features of the motility mechanisms of several distinct cell types, we propose a modular approach that starts with a minimal model, consisting of a phase field description of the moving cell boundary and a simplified internal dynamics. We discuss how this starting point can be extended to increase the level of detail, and how the internal dynamics "module" can be changed/adjusted to properly model various cell types. The former route allows studying specific processes involved in cell motility in the framework of a self-organized moving domain, and the latter might permit to put different cellular motility mechanisms into a unified framework.

Ziebert, F.↗
DOE OSTI2011

Quark number fluctuations in the Polyakov loop-extended quark-meson model at finite baryon density

The thermodynamics and phase structure of the Polyakov loop-extended two-flavor chiral quark-meson (PQM) model are explored beyond the mean-field approximation. The analysis of the PQM model is based on the functional renormalization group (FRG) method. We formulate and solve the renormalization group flow equation for the scale-dependent thermodynamic potential in the presence of the gluonic background field at finite temperature and density. We determine the phase diagram of the PQM model in the FRG approach and discuss its modification compared to the mean-field approximation. We focus on the fluctuations of the net-quark number density, including higher cumulants, and discuss the influence of nonperturbative effects near the chiral crossover transition. We find that, with increasing net-quark number density, the higher-order cumulants exhibit a characteristic structure near the transition. We also consider ratios of different cumulants of the net-quark number density and discuss their role as probes of the deconfinement and chiral phase transitions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2000

Preliminary Results from an Assimilation of TOMS Aerosol Observations Into the GOCART Model

At NASA Goddard we are developing a global aerosol data assimilation system that combines advances in remote sensing and modeling of atmospheric aerosols. The goal is to provide high resolution, 3-D aerosol distributions to the research community. Our first step is to develop a simple assimilation system for Saharan mineral aerosol. The Goddard Chemistry and Aerosol Radiation model (GOCART) provides accurate 3-D mineral aerosol size distributions that compare well with TOMS satellite observations. Surface, mobilization, wet and dry deposition, convective and long-range transport are all driven by assimilated fields from the Goddard Earth Observing System Data Assimilation System, GEOS-DAS. Our version of GOCART transports sizes from.08-10 microns and only simulates Saharan dust. TOMS radiance observations in the ultra violet provide information on the mineral and carbonaceous aerosol fields. We use two main observables in this study: the TOMS aerosol index (AI) which is directly related to the ratio of the 340 and 380 radiances and the 380 radiance. These are sensitive to the aerosol optical thickness, the single scattering albedo and the height of the aerosol layer. The Goddard Aerosol Assimilation System (GAAS) uses the Data Assimilation Office's Physical-space Statistical Analysis System (PSAS) to combine TOMS observations and GOCART model first guess fields. At this initial phase we only assimilate observations into the the GOCART model over regions of Africa and the Atlantic where mineral aerosols dominant and carbonaceous aerosols are minimal, Our preliminary results during summer show that the assimilation with TOMS data modifies both the aerosol mass loading and the single scattering albedo. Assimilated aerosol fields will be compared with assimilated aerosol fields from GOCART and AERONET observations over Cape Verde.

daSilva, Arlindo↗
NASA NTRS1992

Prompt particle acceleration around moving X-point magnetic field during impulsive phase of solar flares

We present a model for high-energy solar flares to explain prompt proton and electron acceleration, which occurs around moving X-point magnetic field during the implosion phase of the current sheet. We derive the electromagnetic fields during the strong implosion phase of the current sheets, which is driven by the converging flow derived from the magnetohydrodynamic equations. It is shown that both protons and electrons can be promptly (within 1 second) accelerated to approximately 70 MeV and approximately 200 MeV, respectively. This acceleration mechanism can be applicable for the impulsive phase of the gradual gamma ray and proton flares (gradual GR/P flare), which have been called two-ribbon flares.

Sakai, Jun-Ichi↗
DOE OSTI2016

Strain phase separation: Formation of ferroelastic domain structures

Phase decomposition is a well-known process leading to the formation of two-phase mixtures. Here we show that a strain imposed on a ferroelastic crystal promotes the formation of mixed phases and domains, i.e., strain phase separation with local strains determined by a common tangent construction on the free energy versus strain curves. It is demonstrated that a domain structure can be understood using the concepts of domain/phase rule, lever rule, and coherent and incoherent strain phase separation, in a complete analogy to phase decomposition. The proposed strain phase separation model is validated using phase-field simulations and experimental observations of PbTiO 3 and BiFeO 3 thin films as examples. Finally, the proposed model provides a simple tool to guide and design domain structures of ferroelastic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Computational Examination of Orientation-Dependent Morphological Evolution during the Electrodeposition and Electrodissolution of Magnesium

Here a new model of electrodeposition and electrodissolution is developed and applied to the evolution of Mg deposits during anode cycling. The model captures Butler-Volmer kinetics, facet evolution, the spatially varying potential in the electrolyte, and the time-dependent electrolyte concentration. The model utilizes a diffuse interface approach, employing the phase field and smoothed boundary methods. Scanning electron microscope (SEM) images of magnesium deposited on a gold substrate show the formation of faceted deposits, often in the form of hexagonal prisms. Orientation-dependent reaction rate coefficients were parameterized using the experimental SEM images. Three-dimensional simulations of the growth of magnesium deposits yield deposit morphologies consistent with the experimental results. The simulations predict that the deposits become narrower and taller as the current density increases due to the depletion of the electrolyte concentration near the sides of the deposits. Increasing the distance between the deposits leads to increased depletion of the electrolyte surrounding the deposit. Two models relating the orientation-dependence of the deposition and dissolution reactions are presented. Finally, the morphology of the Mg deposit after one deposition-dissolution cycle is significantly different between the two orientation-dependence models, providing testable predictions that suggest the underlying physical mechanisms governing morphology evolution during deposition and dissolution.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Less Common Topological Phenomena in Bulk Materials

"Prediction and subsequent discovery of topological insulators is considered to be one of the main results in condensed matter physics in the last decades. Not surprisingly, it has received major attention of both researchers and funding agencies. This attention is well-deserved; yet, one cannot but note that nearly all this research revolves about essentially the same concept: electronic excitations with linear dispersion, covering, of course, such diverse and intriguing phenomena as topological insulator, bulk Dirac states (or Weyl, if not spin degenerate), Mayorana fermions. In this project, we will address, mainly, other topological phenomena, such as topologically nontrivial magnetic patterns (as, for instance, topological Hall and related phenomena). Specifically, we propose three interrelated trusts: (1) Time-reversal symmetry breaking nonrelativistic antiferromagnets, called altermagnets. These are materials that break Kramers degeneracy of electronic bands, despite having zero net magnetization by symmetry and being fully collinear, and not necessarily non-centrosymmetric. The corresponding band structure is very similar to the band structure in non-centrosymmetric spin-orbital materials, but materials that we propose to study are distinctly different, first and foremost in the sense that despite sharing many aspects of their electronic properties with the latter, they break the time-reversal symmetry without either spin-orbit coupling or lack of inversion symmetry. (2) Topologically nontrivial magnetic spirals. The PI has been engaged with the experimental group of Dr. Ghimire at GMU investigating Dirac materials with helical magnetism, based on stacked magnetic Kagome layers, with a generic formula of RMn6Sn6. In particular, Y Mn6Sn6 demonstrates a component of the Hall effect that is naturally interpreted in terms of a topological spin texture, as well as linear magnetoresistance. Our calculation identify Dirac states that are robust with respect to the spiral formation, and let us derive an advance mean-field model explaining the observed phase diagram. This model predicted four distinct phases, with very distinct properties, which have now been seen in neutron experiments. The same compound is known to demonstrate topological Hall effect in a particular magnetic phase, and only at elevated temperature. Based on our understanding of the phase diagram, we have worked out a phenomenological theory of a chiral (skyrmionic) response to an external magnetic field, similar to the nematic response to external strain in Fe-based superconductors, which is possible in a centrosymmetric lattice and without interplanar Dzyaloshinskii-Moriya interaction. This phenomenological theory agrees quantitatively with the experiment. It is in our plans to research other similar materials for this effect. (3) Search for 3D analogues of Fe-based superconductors. We want to investigate materials that can be viewed as 3D analogues of FeSe. Specifically, we want materials that are good metals and host antiferromagnetism, which can be suppressed by pressure and generate an s-wave superconductivity, as in Fe-based superconductors. We have in mind some candidates already. This work will proceed in close collaboration with the experimental group of Prof. Nirmal Ghimire in the same department, whose expertise lies in sample making, magnetometry and transport measurements of materials with complex magnetic structures."

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Validation and application of a multiphase CFD model for hydrodynamics, temperature field and RTD simulation in a pilot-scale biomass pyrolysis vapor phase upgrading reactor

Accurate prediction of transport phenomena is critical for VPU reactor design, optimization, and scale-up. The current study focused on the validation and application of a multiphase CFD model within an open-source code MFiX for hydrodynamics, temperature field, and residence time distribution (RTD) simulation in a non-reacting circulating fluidized bed riser for biomass pyrolysis vapor phase upgrading (VPU). First, an Eulerian-Eulerian approach three-dimensional CFD model was employed to simulate the pilot-scale VPU riser on the supercomputer Joule. Excellent quantitative agreement between experimental and simulated results was achieved for pressure drops and temperature field in a range of operating conditions. Then the validated multiphase CFD model was applied to predict gas and solid residence time distributions (RTDs) since prediction and analysis of RTD is an important tool to study the complex multiphase flow behavior and mixing inside chemical reactors. The predictions show that solid mean residence time is 3.5 times the gas residence time; the solid RTD is more sensitive to the process gas flow rate than the solids circulation rate.

09 BIOMASS FUELS↗
DOE OSTI2024

Impact of HF-CRPA CCQE Model on the Latest NOvA Results

NOvA is a long-baseline neutrino experiment based at Fermilab, dedicated to measuring various neutrino oscillation parameters. Recently, the NOvA collaboration presented new results at NEUTRINO 2024. A significant enhancement in the modeling of charged-current quasi elastic (CCQE) interactions has been achieved with the implementation of the Hartree-Fock (HF) mean-field model, incorporating continuum random phase approximation (CRPA) corrections. This HF-CRPA model offers substantial improvements in the low-energy region. In this presentation, I will discuss the impact of the HF-CRPA model on the latest three-flavor oscillation results of the NOvA experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Three-dimensional simulation of unstable gravity-driven infiltration of water into a porous medium

Infiltration of water in dry porous media is subject to a powerful gravity-driven instability. Although the phenomenon of unstable infiltration is understood, its description using continuum mathematical models has posed a significant challenge for several decades. The classical model of water flow in the unsaturated flow, the Richards equation, is unable to reproduce the instability. In this work, we present a computational study of a model of unsaturated flow in porous media that extends the Richards equation and is capable of predicting the instability and captures the key features of gravity fingering quantitatively. The extended model is based on a phase-field formulation and is fourth-order in space. The new model poses a set of challenges for numerical discretizations, such as resolution of evolving interfaces, stiffness in space and time, treatment of singularly perturbed equations, and discretization of higher-order spatial partial–differential operators. We develop a numerical algorithm based on Isogeometric Analysis, a generalization of the finite element method that permits the use of globally-smooth basis functions, leading to a simple and efficient discretization of higher-order spatial operators in variational form. We highlight the accuracy, efficiency and robustness of our method with several examples in two and three dimensions in both homogeneous and strongly heterogeneous media. We simulate, for the first time, unstable gravity-driven infiltration in three dimensions, and confirm that the new theory reproduces the fundamental features of water infiltration into a porous medium. Our findings are consistent with classical experimental observations that demonstrate a transition from stable to unstable fronts depending on the infiltration flux.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

An extended/generalized phase-field finite element method for crack growth with global-local enrichment

In this paper, an extended/generalized finite element method (XFEM/GFEM) for simulating quasistatic crack growth based on a phase-field method is presented. The method relies on approximations to solutions associated with two different scales: a global scale, that is, structural and discretized with a coarse mesh, and a local scale encapsulating the fractured region, that is, discretized with a fine mesh. A stable XFEM/GFEM is employed to embed the displacement and damage fields at the global scale. The proposed method accommodates approximation spaces that evolve between load steps, while preserving a fixed background mesh for the structural problem. In addition, a prediction-correction algorithm is employed to facilitate the dynamic evolution of the confined crack regions within a load step. Several numerical examples of benchmark problems in two- and three-dimensional quasistatic fracture are provided to demonstrate the approach.

multiscale↗
NASA NTRS1992

Particle scattering and current sheet stability in the geomagnetic tail during the substorm growth phase

The particle scattering and current sheet stability features in the geomagnetic tail during the phase of substorm growth were investigated using Tsyganenko's (1989) magnetic field model. In a study of four substorm events which were observed both in the high-altitude nightside tail and in the auroral ionosphere, the model magnetic field was adjusted to each case so as to represent the global field development during the growth phase of the substorms. The model results suggest that the auroral brightenings are connected with processes taking place in the near-earth region inside about 15 earth radii. The results also suggest that there is a connection between the chaotization of the electrons and the auroral brightenings at substorm onset.

Pulkkinen, T. I.↗
DOE OSTI2019

Investigation of LSM-YSZ Composite Cathode Performance Degradation with a Multistep Charge Transfer Model

The long-term performance degradation of LSM/YSZ composite cathodes is investigated via calibrated multiphysics simulation with a multistep oxygen reduction reaction (ORR) model and structural coarsening data from a phase field study. Multiphysics simulations, including a multistep ORR mechanism, are first developed for better understanding of the limiting processes in solid oxide fuel cells. The multistep ORR mechanism includes two parallel pathways, surface pathway and bulk pathway, which consist of elementary reaction steps. The multiphysics model is simultaneously calibrated with experimental polarization curves and impedance behavior for various air/fuel supply conditions. To our knowledge, this is the first time that a multistep ORR model is calibrated with such datasets. Next, the calibrated simulations are utilized to simulate a 2D half-cell constructed with measured microstructural data and random heterogeneity. Finally, the long-term performance degradation of the half-cell is predicted by the calibrated multiphysics model coupled with structural coarsening trends simulated using a phase field-based coarsening model. Degradation of both polarization curves and impedance behavior is investigated. Thorough analyses, including changes of contributions from different pathways, the resistance components, and overall reaction order, are performed to provide more insights into cathode performance degradation due to grain coarsening phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗