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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

$\mathrm{Perturbo}$: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

We report Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron–phonon interactions and can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of electron–phonon scattering. Perturbo uses results from density functional theory and density functional perturbation theory calculations as input, and employs Wannier interpolation to reduce the computational cost. It supports norm-conserving and ultrasoft pseudopotentials, spin–orbit coupling, and polar electron–phonon interactions for bulk and 2D materials. Hybrid MPI plus OpenMP parallelization is implemented to enable efficient calculations on large systems (up to at least 50 atoms) using high-performance computing. Taken together, Perturbo provides efficient and broadly applicable ab initio tools to investigate electron–phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Enhanced Diffusive Transport in Fluctuating Porous Media

Mass transport within porous structures is a ubiquitous process in biological, geological, and technological systems. Despite the importance of these phenomena, there is no comprehensive theory that describes the complex and diverse transport behavior within porous environments. While the porous matrix itself is generally considered a static and passive participant, many porous environments are in fact dynamic, with fluctuating walls, pores that open and close, and dynamically changing cross-links. While diffusion has been measured in fluctuating structures, notably in model biological systems, it is rarely possible to isolate the effect of fluctuations because of the absence of control experiments involving an identical static counterpart, and it is generally impossible to observe the dynamics of the structure. In this paper, we present a direct comparison of the diffusion of nanoparticles of various sizes within a trackable, fluctuating porous matrix and a geometrically equivalent static matrix, in conditions spanning a range of regimes from obstructed to highly confined. The experimental system comprised a close-packed layer of colloidal spheres that were either immobilized to a planar surface or allowed to fluctuate locally, within the space defined by their nearest neighbors. Interestingly, the effective long-time diffusion coefficient was approximately 35–65% greater in the fluctuating porous matrix than in the static one (depending on the size of the nanoparticle probes), regardless of the geometric regime. This was explained by considering the enhancing effects of matrix fluctuations on the short-time diffusion coefficient and cooperative “gate-opening” motions of matrix particles and nanoparticle probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Topological ultranodal pair states in iron-based superconductors

Abstract Bogoliubov Fermi surfaces are contours of zero-energy excitations that are protected in the superconducting state. Here we show that multiband superconductors with dominant spin singlet, intraband pairing of spin-1/2 electrons can undergo a transition to a state with Bogoliubov Fermi surfaces if spin-orbit coupling, interband pairing and time reversal symmetry breaking are also present. These latter effects may be small, but drive the transition to the topological state for appropriate nodal structure of the intra-band pair. Such a state should display nonzero zero-bias density of states and corresponding residual Sommerfeld coefficient as for a disordered nodal superconductor, but occurring even in the pure case. We present a model appropriate for iron-based superconductors where the topological transition associated with creation of a Bogoliubov Fermi surface can be studied. The model gives results that strongly resemble experiments on FeSe 1− x S x across the nematic transition, where this ultranodal behavior may already have been observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

The distribution of Sr and REE between diopside and silicate liquid

Experimental determination of the distribution coefficients in diopside-liquid pairs for strontium and nine rare-earth elements in the system CaMgSi2O6-NaAlSi3O8-CaAl2Si2O8. In experiments in air at 1265 C it is found that most of the Sr(2+), Eu(2+), and RE(3+) ions substitute for Ca(2+) and, in addition, a coupled substitution of Al(3+) for Si(4+) occurs. All of the trace ions considered are found to be excluded from the diopside lattice relative to the liquid. In the case of the trivalent ions the exclusion is much more pronounced for La and Ce, which have ionic radii larger than that of Ca(2+) in 8-fold oxygen coordination. Divalent Sr and Eu with even larger radii are also strongly excluded.

Grutzeck, M.↗
NASA NTRS1980

Study of radiatively sustained cesium plasmas for solar energy conversion

The results of a study aimed at developing a high temperature solar electric converter are reported. The converter concept is based on the use of an alkali plasma to serve as both an efficient high temperature collector of solar radiation as well as the working fluid for a high temperature working cycle. The working cycle is a simple magnetohydrodynamic (MHD) Rankine cycle employing a solid electrode Faraday MHD channel. Research milestones include the construction of a theoretical model for coupling sunlight in a cesium plasma and the experimental demonstration of cesium plasma heating with a solar simulator in excellent agreement with the theory. Analysis of a solar MHD working cycle in which excimer laser power rather than electric power is extracted is also presented. The analysis predicts a positive gain coefficient on the cesium-xenon excimer laser transition.

Palmer, A. J.↗
NASA NTRS1996

Assessment of an Unstructured-Grid Method for Predicting 3-D Turbulent Viscous Flows

A method is presented for solving turbulent flow problems on three-dimensional unstructured grids. Spatial discretization is accomplished by a cell-centered finite-volume formulation using an accurate linear reconstruction scheme and upwind flux differencing. Time is advanced by an implicit backward-Euler time-stepping scheme. Flow turbulence effects are modeled by the Spalart-Allmaras one-equation model, which is coupled with a wall function to reduce the number of cells in the sublayer region of the boundary layer. A systematic assessment of the method is presented to devise guidelines for more strategic application of the technology to complex problems. The assessment includes the accuracy in predictions of skin-friction coefficient, law-of-the-wall behavior, and surface pressure for a flat-plate turbulent boundary layer, and for the ONERA M6 wing under a high Reynolds number, transonic, separated flow condition.

Frink, Neal T.↗
NASA NTRS1996

Assessment of an Unstructured-Grid Method for Predicting 3-D Turbulent Viscous Flows

A method Is presented for solving turbulent flow problems on three-dimensional unstructured grids. Spatial discretization Is accomplished by a cell-centered finite-volume formulation using an accurate lin- ear reconstruction scheme and upwind flux differencing. Time is advanced by an implicit backward- Euler time-stepping scheme. Flow turbulence effects are modeled by the Spalart-Allmaras one-equation model, which is coupled with a wall function to reduce the number of cells in the sublayer region of the boundary layer. A systematic assessment of the method is presented to devise guidelines for more strategic application of the technology to complex problems. The assessment includes the accuracy In predictions of skin-friction coefficient, law-of-the-wall behavior, and surface pressure for a flat-plate turbulent boundary layer, and for the ONERA M6 wing under a high Reynolds number, transonic, separated flow condition.

Frink, Neal T.↗
DOE OSTI2018

Full-Dimensional Quantum Dynamics of SiO in Collision with H 2

Here, we report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H 2 . The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) approach and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states v 1 = 0, j 1 = 1–5 of SiO in collision with H 2 are calculated for collision energies between 1.0 and 5000 cm –1 . State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H 2 (p-H 2 ) are compared with previous approximate findings which were obtained using SiO-He PESs or scaled from SiO-He rate coefficients. Rovibrational state-to-state and total quenching cross sections and rate coefficients for initially excited SiO (v 1 = 1, j 1 = 0 and 1) in collisions with p-H 2 (v 2 = 0, j 2 = 0) and ortho-H 2 (o-H 2 ) (v 2 = 0, j 2 = 1) are also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Evidence against naive truncations of the OPE from e + e − → hadrons below charm

The operator product expansion (OPE), truncated in dimension, is employed in many contexts. An example is the extraction of the strong coupling, $\alpha_s$, from hadronic $\tau$-decay data, using a variety of analysis methods based on finite-energy sum rules. Here, we reconsider a long-used method, which parametrizes non-perturbative contributions to the $I=1$ vector and axial vacuum polarizations with the OPE, setting several higher-dimension coefficients to zero in order to implement the method in practice. The assumption that doing this has a negligible effect on the value of $\alpha_s$ is tantamount to the assumption that the low-dimension part of the OPE converges rapidly with increasing dimension near the $\tau$ mass. Were this assumption valid, it would certainly have to be valid at energies above the $\tau$ mass as well. It follows that the method can be tested using data obtained from $e^+e^-\to\mbox{hadrons}$, as they are not limited by the kinematic constraints of $\tau$ decays. We carry out such an investigation using a recent high-precision compilation for the $R$ ratio, arguing that it provides insights into the validity of the strategy, even if it probes a different, though related channel. We find that $e^+e^-$-based tests call into question the implied assumption of rapid convergence of the low-dimension part of the OPE around the $\tau$ mass, and thus underscore the need to restrict finite-energy sum-rule analyses to observables which receive only contributions from lower-order terms in the OPE.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

kynema-fmb [SWR-23-07]

Kynema-FMB (FKA: Kynema) is an open-source performance portable flexible multibody (FMB) dynamics solver designed for time-domain simulations. While originally tailored for wind turbine structural dynamics, the formulation and implementation are those of a general flexible-multidbody dynamics solver that can readily be applied to a wide range of systems. Kynema was designed with a narrow focus, namely to provide a lightweight, fast, accurate FMD solver for coupling to computational-fluid-dynamics (CFD) codes, especially the CFD codes in the Kynema suite, for fluid-structure-interaction (FSI) simulations. Kynema-FMB is equipped to model systems that can be represented as a collection of beams and rigid bodies that are connected through constraints. Degrees of freedom are defined in the inertial/global frame of reference and include displacements and rotations (formally as rotation matrices, but stored as quaternions). The underlying formulation is built on a Lie-group time integrator designed for index-3 differential-algebraic equations, which is second-order accurate in time (Bruls et al., 2012). Beam models are based on geometrically exact beam theory and are discretized as high-order spectral finite elements similar to those in BeamDyn (Wang et al., 2017). The governing equations for a FMD system like a wind turbine constitute a highly nonlinear system of constrained partial-differential equations. Kynema-FMB uses analytical Jacobians in the nonlinear-system solves in each time step. Linear systems use sparse storage and several third-party sparse-linear-system solvers are enabled. Ill conditioning of linear systems is mitigated with preconditioning described in Bottasso et al, 2008. Kynema-FMB is integrated with a simple open-source controller (ROSCO). There is an application programming interface (API) for coupling to geometry-resolved CFD (like that in Sharma et al., 2023) and actuator-force CFD (like that in Kuhn et al., 2025). In the latter, for actuator-line models, Kynema-FMB includes an internal blade-element solver that depends on user-provided lookup tables for coefficients of lift and drag, i.e., aerodynamic polars. Kynema-FMB is written in C++ and leverages Kokkos and Kokkos-Kernels (KokkosEcosystem) as its performance portability layer enabling simulations on both CPU and GPU systems. The repository is equipped with extensive automated testing at the unit and regression/system levels. The following describes the high-level development objectives conceived for Kynema: *Kynema will follow modern software development best practices, including test-driven development (TDD), version control, hierarchical automated testing, and continuous integration (CI) for a robust development environment. *The core data structures are memory efficient and enable vectorization and parallelization at multiple levels. *Data structures are data-oriented to exploit methods for accelerated computing including high utilization of chip resources (e.g., single instruction multiple data (SIMD) instruction sets) and parallelization using GP-GPUs. *The computational algorithms incorporate robust open-source libraries for mathematical operations, resource allocation, and data management. *The API design considers multiple stakeholder needs and ensure integration with existing and future ecosystems for data science, machine learning, and AI. *Kynema-FMB is written in modern C++ and leverages Kokkos as its performance-portability library with inspiration from the kynema stack.

Sprague, MichaelA.↗
DOE OSTI2017

Evolution of Multispectral Aerosol Absorption Properties in a Biogenically-Influenced Urban Environment during the CARES Campaign

We present the evolution of multispectral optical properties through urban aerosols that have aged and interacted with biogenic emissions, resulting in stronger short wavelength absorption and the formation of moderately brown secondary organic aerosols. Ground-based aerosol measurements were made in June 2010 within the Sacramento urban area (site T0) and at a 40-km downwind location (site T1) in the forested Sierra Nevada foothills area. Data on black carbon (BC) and non-refractory aerosol mass and composition were collected at both sites. In addition, photoacoustic (PA) instruments with integrating nephelometers were used to measure spectral absorption and scattering coefficients for wavelengths ranging from 355 to 870 nm. The daytime absorption Ångström exponent (AAE) indicated a modest wavelength-dependent enhancement of absorption at both sites throughout the study. From 22 to 28 June 2010, secondary organic aerosol mass increased significantly at both sites, which was due to increased biogenic emissions coupled with intense photochemical activity and air mass recirculation in the area. During this period, the median BC mass-normalized absorption cross-section (MAC) values for 405 nm and 532 nm at T1 increased by ~23% and ~35%, respectively, compared with the relatively less aged urban emissions at the T0 site. In contrast, the average MAC values for the 870 nm wavelength were similar for both sites. Furthermore, these results suggest the formation of moderately brown secondary organic aerosols in biogenically-influenced urban air.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1985

Simulation of the westward traveling surge and Pi 2 pulsations during substorms

The westward traveling surge and the Pi2 pulsations are simulated as a consequence of an enhanced magnetospheric convection in a model of magnetosphere coupling. The coupling is characterized by the bouncing of Alfven waves launched by the enhanced convection. The reflection of Alfven waves from the ionosphere is treated in which the height-integrated conductivity is allowed to be highly nonuniform and fully anisotropic. The reflection of Alfven waves from the magnetosphere is characterized by the coefficient Rm, depending on whether the field lines are open or closed. The conductivity in the model is self-consistently enhanced with increasing upward field-aligned current density. The results of the simulation, including the convection pattern, the electrojets, the field-aligned current, the conductivity enhancement, the oscillation of the westward electrojet, and the average speed of the westward surge are in reasonable agreement with the features of the westward traveling surge and the Pi 2 pulsations observed during substorms.

Kan, J. R.↗
NASA NTRS1986

Theoretical study of the electric dipole moment function of the ClO molecule

The potential energy function and electric dipole moment function (EDMF) are computed for ClO X 2Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 + or - 2 per sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Pettersson, L. G. M.↗
NASA NTRS1993

A comparison of two incompressible Navier-Stokes algorithms for unsteady internal flow

A comparative study of two different incompressible Navier-Stokes algorithms for solving an unsteady, incompressible, internal flow problem is performed. The first algorithm uses an artificial compressibility method coupled with upwind differencing and a line relaxation scheme. The second algorithm uses a fractional step method with a staggered grid, finite volume approach. Unsteady, viscous, incompressible, internal flow through a channel with a constriction is computed using the first algorithm. A grid resolution study and parameter studies on the artificial compressibility coefficient and the maximum allowable residual of the continuity equation are performed. The periodicity of the solution is examined and several periodic data sets are generated using the first algorithm. These computational results are compared with previously published results computed using the second algorithm and experimental data.

Wiltberger, N. Lyn↗
NASA NTRS1995

Zero side force volute development

Collector scrolls on high performance centrifugal pumps are currently designed with methods which are based on very approximate flowfield models. Such design practices result in some volute configurations causing excessive side loads even at design flowrates. The purpose of this study was to develop and verify computational design tools which may be used to optimize volute configurations with respect to avoiding excessive loads on the bearings. The new design methodology consisted of a volute grid generation module and a computational fluid dynamics (CFD) module to describe the volute geometry and predict the radial forces for a given flow condition, respectively. Initially, the CFD module was used to predict the impeller and the volute flowfields simultaneously; however, the required computation time was found to be excessive for parametric design studies. A second computational procedure was developed which utilized an analytical impeller flowfield model and an ordinary differential equation to describe the impeller/volute coupling obtained from the literature, Adkins & Brennen (1988). The second procedure resulted in 20 to 30 fold increase in computational speed for an analysis. The volute design analysis was validated by postulating a volute geometry, constructing a volute to this configuration, and measuring the steady radial forces over a range of flow coefficients. Excellent agreement between model predictions and observed pump operation prove the computational impeller/volute pump model to be a valuable design tool. Further applications are recommended to fully establish the benefits of this new methodology.

Anderson, P. G.↗
NASA NTRS1993

Quasiparticle Interactions in Neutron Matter for Applications in Neutron Stars

A microscopic model for the quaisiparticle interaction in neutron matter is presented. Both particle-particle (pp) and particle-hole (ph) correlation are are included. The pp correlations are treated in semi-empirical way, while ph correlations are incorporated by solving coupled two-body equations for the particle hole interaction and the scattering amplitude on the Fermi sphere. The resulting integral equations self-consistently sum the ph reducible diagrams. Antisymmetry is kept at all stages and hence the forward-scattering sum rules are obeyed. Results for Landau parameters and transport coefficients in a density regime representing the crust of a neutron star are presented. We also estimate the S-1 gap parameter for neutron superfluidity and comment briefly on neutron-star implications.

Wambach, J.↗
NASA NTRS1997

Probabilistic Micromechanics and Macromechanics for Ceramic Matrix Composites

The properties of ceramic matrix composites (CMC's) are known to display a considerable amount of scatter due to variations in fiber/matrix properties, interphase properties, interphase bonding, amount of matrix voids, and many geometry- or fabrication-related parameters, such as ply thickness and ply orientation. This paper summarizes preliminary studies in which formal probabilistic descriptions of the material-behavior- and fabrication-related parameters were incorporated into micromechanics and macromechanics for CMC'S. In this process two existing methodologies, namely CMC micromechanics and macromechanics analysis and a fast probability integration (FPI) technique are synergistically coupled to obtain the probabilistic composite behavior or response. Preliminary results in the form of cumulative probability distributions and information on the probability sensitivities of the response to primitive variables for a unidirectional silicon carbide/reaction-bonded silicon nitride (SiC/RBSN) CMC are presented. The cumulative distribution functions are computed for composite moduli, thermal expansion coefficients, thermal conductivities, and longitudinal tensile strength at room temperature. The variations in the constituent properties that directly affect these composite properties are accounted for via assumed probabilistic distributions. Collectively, the results show that the present technique provides valuable information about the composite properties and sensitivity factors, which is useful to design or test engineers. Furthermore, the present methodology is computationally more efficient than a standard Monte-Carlo simulation technique; and the agreement between the two solutions is excellent, as shown via select examples.

Murthy, Pappu L. N.↗
NASA NTRS2014

Mean Flow Augmented Acoustics in Rocket Systems

Oscillatory motion in solid rocket motors and liquid engines has long been a subject of concern. Many rockets display violent fluctuations in pressure, velocity, and temperature originating from the complex interactions between the combustion process and gas dynamics. The customary approach to modeling acoustic waves inside a rocket chamber is to apply the classical inhomogeneous wave equation to the combustion gas. The assumption of a linear, non-dissipative wave in a quiescent fluid remains valid while the acoustic amplitudes are small and local gas velocities stay below Mach 0.2. The converging section of a rocket nozzle, where gradients in pressure, density, and velocity become large, is a notable region where this approach is not applicable. The expulsion of unsteady energy through the nozzle of a rocket is identified as the predominate source of acoustic damping for most rocket systems. An accurate model of the acoustic behavior within this region where acoustic modes are influenced by the presence of a steady mean flow is required for reliable stability predictions. Recently, an approach to address nozzle damping with mean flow effects was implemented by French [1]. This new approach extends the work originated by Sigman and Zinn [2] by solving the acoustic velocity potential equation (AVPE) formulated by perturbing the Euler equations [3]. The acoustic velocity potential (psi) describing the acoustic wave motion in the presence of an inhomogeneous steady high-speed flow is defined by, (del squared)(psi) − (lambda/c)(exp 2)(psi) − M(dot)[M(dot)(del)(del(psi))] − 2(lambda(M/c) + (M(dot)del(M))(dot)del(psi)−2(lambda)(psi)[M(dot)del(1/c)]=0 (1) with M as the Mach vector, c as the speed of sound, and lambda as the complex eigenvalue. French apply the finite volume method to solve the steady flow field within the combustion chamber and nozzle with inviscid walls. The complex eigenvalues and eigenvector are determined with the use of the ARPACK eigensolver. The present study employs the COMSOL Multphysics framework to solve the coupled eigenvalue problem using the finite element approach. The study requires one way coupling of the CFD High Mach Number Flow (HMNF) and mathematics module. The HMNF module evaluated the gas flow inside of a solid rocket motor using St. Robert's law modeling solid propellant burn rate, slip boundary conditions, and the supersonic outflow condition. Results from the HMNF model are used by the coefficient form of the mathematics module to determine the eigenvalues of the AVPE. The mathematics model is truncated at the nozzle sonic line, where a zero flux boundary condition is self-satisfying. The remaining boundaries are modeled with a zero flux boundary condition, assuming zero acoustic absorption on all surfaces. Pertinent results from these analyses are the complex valued eigenvalue and eigenvectors. Comparisons are made to the French results to evaluate the modeling approach. A comparison of the French results with that of the present analysis is displayed in figures 1 and 2, respectively. The graphic shows the first tangential eigenvector's real (a) and imaginary (b) values.

Fischbach, Sean R.↗