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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

On the closedness and geometry of tensor network state sets

Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. Here we discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states, and the multiscale entanglement renormalization ansatz are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled pair states are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grained versions thereof.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Dynamic Catalysis Fundamentals: I. Fast calculation of limit cycles in dynamic catalysis

Dynamic catalysis—the forced oscillation of catalytic reaction coordinate potential energy surfaces (PES)—has recently emerged as a promising method for the acceleration of heterogeneously-catalyzed reactions. Theoretical study of enhancement of rates and supra-equilibrium product yield via dynamic catalysis has, to-date, been severely limited by onerous computational demands of forward integration of stiff, coupled ordinary differential equations (ODEs) that are necessary to quantitatively describe periodic cycling between PESs. Here, we establish a new approach that reduces, by ≳108×, the computational cost of finding the time-averaged rate at dynamic steady state (i.e. the limit cycle for linear and nonlinear systems of kinetic equations). Our developments are motivated by and conceived from physical and mathematical insight drawn from examination of a simple, didactic case study for which closed-form solutions of rate enhancement are derived in explicit terms of periods of oscillation and elementary step rate constants. Generalization of such closed-form solutions to more complex catalytic systems is achieved by introducing a periodic boundary condition requiring the dynamic steady state solution to have the same periodicity as the kinetic oscillations and solving the corresponding differential equations by linear algebra or Newton-Raphson-based approaches. The methodology is well-suited to extension to non-linear systems for which we detail the potential for multiple solutions or solutions with different periodicities. For linear and non-linear systems alike, the acute decrement in computational expense enables rapid optimization of oscillation waveforms and, consequently, accelerates understanding of the key catalyst properties that enable maximization of reaction rates, conversions, and selectivities during dynamic catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Stability analysis of numerical boundary conditions and implicit difference approximations for hyperbolic equations

Implicit, noniterative, finite difference schemes were recently developed by several authors for multidimensional systems of nonlinear hyperbolic partial differential equations. When applied to linear model equations with periodic boundary conditions those schemes are unconditionally stable (A-stable). As applied in practice the algorithms often face a severe time step restriction. A major source of the difficulty is the treatment of the numerical boundary conditions. One conjecture was that unconditional stability requires implicit numerical boundary conditions. An apparent counter example was the space time extrapolation considered by Gustafsson, Kreiss, and Sunstrom. Spatial (implicit) and space time (explicit) extrapolation using normal mode analysis for a finite and infinite number of spatial mesh intervals are examined. The results indicate that for unconditional stability with a finite number of spatial mesh intervals, the numerical boundary conditions must be implicit.

Beam, R. M.↗
NASA NTRS2009

TASS Model Application for Testing the TDWAP Model

One of the operational modes of the Terminal Area Simulation System (TASS) model simulates the three-dimensional interaction of wake vortices within turbulent domains in the presence of thermal stratification. The model allows the investigation of turbulence and stratification on vortex transport and decay. The model simulations for this work all assumed fully-periodic boundary conditions to remove the effects from any surface interaction. During the Base Period of this contract, NWRA completed generation of these datasets but only presented analysis for the neutral stratification runs of that set (Task 3.4.1). Phase 1 work began with the analysis of the remaining stratification datasets, and in the analysis we discovered discrepancies with the vortex time to link predictions. This finding necessitated investigating the source of the anomaly, and we found a problem with the background turbulence. Using the most up to date version TASS with some important defect fixes, we regenerated a larger turbulence domain, and verified the vortex time to link with a few cases before proceeding to regenerate the entire 25 case set (Task 3.4.2). The effort of Phase 2 (Task 3.4.3) concentrated on analysis of several scenarios investigating the effects of closely spaced aircraft. The objective was to quantify the minimum aircraft separations necessary to avoid vortex interactions between neighboring aircraft. The results consist of spreadsheets of wake data and presentation figures prepared for NASA technical exchanges. For these formation cases, NASA carried out the actual TASS simulations and NWRA performed the analysis of the results by making animations, line plots, and other presentation figures. This report contains the description of the work performed during this final phase of the contract, the analysis procedures adopted, and sample plots of the results from the analysis performed.

Switzer, George F.↗
DOE OSTI2026

Explicit Monotone Stable Super-Time-stepping Methods for Finite Time Singularities

We explore a novel way to numerically resolve the scaling behavior of finite-time singularities in solutions of nonlinear parabolic PDEs. The Runge–Kutta–Legendre (RKL) and Runge–Kutta–Gegenbauer (RKG) super-time-stepping methods were originally developed for nonlinear complex physics problems with diffusion. These are multistage single step second-order, forward-in-time methods with no implicit solves. The advantage is that the time-step size for stability scales with stage number 𝑠 as $\mathcal{O}$⁡(𝑠 2 ). Many interesting nonlinear PDEs have finite-time singularities, and the presence of diffusion often limits one to using implicit or semi-implicit time-step methods for stability constraints. Finite-time singularities are particularly challenging due to the large range of scales that one desires to resolve, often with adaptive spatial grids and adaptive time steps. Here, in this study, we show two examples of nonlinear PDEs for which the self-similar singularity structure has time and space scales that are resolvable using the RKL and RKG methods, without forcing even smaller time steps. Compared to commonly used implicit numerical methods, we achieve a significantly smaller run time while maintaining comparable accuracy. We also prove numerical monotonicity for both the RKL and RKG methods under their linear stability conditions for the constant coefficient heat equation, in the case of infinite domain and periodic boundary condition, leading to a theoretical guarantee of the superiority of the RKL and RKG methods over traditional super-time-stepping methods, such as the Runge-Kutta-Chebyshev and the orthogonal Runge-Kutta-Chebyshev methods. Code can be found at https://github.com/ZT220501/SRK-Singularity.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Tests of smoothing methods for topological study of galaxy redshift surveys

Studying the topology of large-scale structure as a way to better understand initial conditions has become more widespread in recent years. Studying topology of simulations (which have periodic boundary conditions) in redshift space produces results compatible with the real topological characteristics of the simulation. Thus we expect we can extract useful information from redshift surveys. However, with nonperiodic boundary conditions, the use of smoothing must result in the loss of information at survey boundaries. In this paper, we test different methods of smoothing samples with nonperiodic boundary conditions to see which most efficiently preserves the topological features of the real distribution. We find that a smoothing method which (unlike most previous published analysis) sums only over cells inside the survey volume produces the best results among the schemes tested.

Melott, Adrian L.↗
NASA NTRS2015

Influence of Spanwise Boundary Conditions on Slat Noise Simulations

The slat noise from the 30P/30N high-lift system is being investigated through computational fluid dynamics simulations with the OVERFLOW code in conjunction with a Ffowcs Williams-Hawkings acoustics solver. In the present study, two different spanwise grids are being used to investigate the effect of the spanwise extent and periodicity on the near-field unsteady structures and radiated noise. The baseline grid with periodic boundary conditions has a short span equal to 1/9th of the stowed chord, whereas the other, longer span grid adds stretched grids on both sides of the core, baseline grid to allow inviscid surface boundary conditions at both ends. The results indicate that the near-field mean statistics obtained using the two grids are similar to each other, as are the directivity and spectral shapes of the radiated noise. However, periodicity forces all acoustic waves with less than one wavelength across the span to be two-dimensional, without any variation in the span. The spanwise coherence of the acoustic waves is what is needed to make estimates of the noise that would be radiated from realistic span lengths. Simulations with periodic conditions need spans of at least six slat chords to allow spanwise variation in the low-frequencies associated with the peak of broadband slat noise. Even then, the full influence of the periodicity is unclear, so employing grids with a fine, central region and highly stretched meshes that go to slip walls may be a more efficient means of capturing the spanwise decorrelation of low-frequency acoustic phenomena.

Lockard, David P.↗
NASA NTRS1997

Modelling the Centers of Galaxies

The key to studying central regions by means of nobody numerical experiments is to concentrate on the central few parsecs of a galaxy, replacing the remainder of the galaxy by a suitable boundary condition, rather after the manner in which stellar interiors can be studied without a detailed stellar atmosphere by replacing the atmosphere with a boundary condition. Replacements must be carefully designed because the long range gravitational force means that the core region is sensitive to mass outside that region and because particles can exchange between the outer galaxy and the core region. We use periodic boundary conditions, coupled with an iterative procedure to generate initial particle loads in isothermal equilibrium. Angular momentum conservation is ensured for problems including systematic rotation by a circular reflecting boundary and by integrating in a frame that rotates with the mean flow. Mass beyond the boundary contributes to the gravitational potential, but does not participate in the dynamics. A symplectic integration scheme has been developed for rotating coordinate systems. This combination works well, leading to robust configurations. Some preliminary results with this combination show that: (1) Rotating systems are extremely sensitive to non-axisymmetric external potentials, and (2) that a second core, orbiting near the main core (like the M31 second core system), shows extremely rapid orbital decay. The experimental setups will be discussed, along with preliminary results.

Smith, B. F.↗
DOE OSTI2022

Transport model comparison studies of intermediate-energy heavy-ion collisions

Transport models are the main method to obtain physics information on the nuclear equation of state and in-medium properties of particles from low to relativistic-energy heavy-ion collisions. The Transport Model Evaluation Project (TMEP) has been pursued to test the robustness of transport model predictions in reaching consistent conclusions from the same type of physical model. To this end, calculations under controlled conditions of physical input and set-up were performed with various participating codes. These included both calculations of nuclear matter in a box with periodic boundary conditions, which test separately selected ingredients of a transport code, and more realistic calculations of heavy-ion collisions. Over the years, six studies have been performed within this project. In this intermediate review, we summarize and discuss the present status of the project. We also provide condensed descriptions of the 26 participating codes, which contributed to some part of the project. These include the major codes in use today. After a compact description of the underlying transport approaches, we review the main results of the studies completed so far. They show, that in box calculations the differences between the codes can be well understood and a convergence of the results can be reached. These studies also highlight the systematic differences between the two families of transport codes, known under the names of Boltzmann–Uehling–Uhlenbeck (BUU) and Quantum Molecular Dynamics (QMD) type codes. However, when the codes were compared in full heavy-ion collisions using different physical models, as recently for pion production, they still yielded substantially different results. This calls for further comparisons of heavy-ion collisions with controlled models and of box comparisons of important ingredients, like momentum-dependent fields, which are currently underway. Furthermore, our evaluation studies often indicate improved strategies in performing transport simulations and thus can provide guidance to code developers. Results of transport simulations of heavy-ion collisions from a given code will have more significance if the code can be validated against benchmark calculations such as the ones summarized in this review.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1988

Consistent boundary conditions for Reduced Navier-Stokes (RNS) scheme applied to 3-dimensional internal viscous flows

A consistent and efficient set of boundary conditions is developed for the multi-sweep space-marching pressure-elliptic Reduced Navier-Stokes (RNS) scheme as applied for 3-D internal viscous flow problems. No-slip boundary conditions are directly imposed on the solid walls. There is no iteration procedure required in the cross plane to ensure mass conservation across each marching plane. The finite difference equations forming the coefficient matrix are ordered such that the surface normal velocity is specified on all the solid walls; unlike external flows, a pressure boundary condition in the cross plane is not required. Since continuity is directly satisfied at all points in the flow domain, the first order momentum equations can be solved directly for the pressure without the need for a Poisson pressure correction equation. The procedure developed herein can also be applied with periodic boundary conditions. The analysis is given for general compressible flows. Incompressible flow solutions are obtained, for straight and curved ducts of square cross section, to validate the procedure. These solutions are used to demonstrate the applicability of the RNS scheme, with the improved boundary conditions for internal flows with strong interaction, as would be encountered in ducts and turbomachinery geometries.

Reddy, D. R.↗
NASA NTRS1985

SSME Turbopump Turbine Computations

A two-dimensional viscous code was developed to be used in the prediction of the flow in the SSME high-pressure turbopump blade passages. The rotor viscous code (RVC) employs a four-step Runge-Kutta scheme to solve the two-dimensional, thin-layer Navier-Stokes equations. The Baldwin-Lomax eddy-viscosity model is used for these turbulent flow calculations. A viable method was developed to use the relative exit conditions from an upstream blade row as the inlet conditions to the next blade row. The blade loading diagrams are compared with the meridional values obtained from an in-house quasithree-dimensional inviscid code. Periodic boundary conditions are imposed on a body-fitted C-grid computed by using the GRAPE GRids about Airfoils using Poisson's Equation (GRAPE) code. Total pressure, total temperature, and flow angle are specified at the inlet. The upstream-running Riemann invariant is extrapolated from the interior. Static pressure is specified at the exit such that mass flow is conserved from blade row to blade row, and the conservative variables are extrapolated from the interior. For viscous flows the noslip condition is imposed at the wall. The normal momentum equation gives the pressure at the wall. The density at the wall is obtained from the wall total temperature.

Jorgenson, P. G. E.↗
DOE OSTI2022

Metal–organic frameworks as O 2 -selective adsorbents for air separations

Oxygen is a critical gas in numerous industries and is produced globally on a gigatonne scale, primarily through energy-intensive cryogenic distillation of air. The realization of large-scale adsorption-based air separations could enable a significant reduction in associated worldwide energy consumption and would constitute an important component of broader efforts to combat climate change. Certain small-scale air separations are carried out using N 2 -selective adsorbents, although the low capacities, poor selectivities, and high regeneration energies associated with these materials limit the extent of their usage. In contrast, the realization of O 2 -selective adsorbents may facilitate more widespread adoption of adsorptive air separations, which could enable the decentralization of O 2 production and utilization and advance new uses for O 2 . Here, we present a detailed evaluation of the potential of metal–organic frameworks (MOFs) to serve as O 2 -selective adsorbents for air separations. Drawing insights from biological and molecular systems that selectively bind O 2 , we survey the field of O 2 -selective MOFs, highlighting progress and identifying promising areas for future exploration. As a guide for further research, the importance of moving beyond the traditional evaluation of O 2 adsorption enthalpy, ΔH, is emphasized, and the free energy of O 2 adsorption, ΔG, is discussed as the key metric for understanding and predicting MOF performance under practical conditions. Based on a proof-of-concept assessment of O 2 binding carried out for eight different MOFs using experimentally derived capacities and thermodynamic parameters, we identify two existing materials and one proposed framework with nearly optimal ΔG values for operation under user-defined conditions. While enhancements are still needed in other material properties, the insights from the assessments herein serve as a guide for future materials design and evaluation. Computational approaches based on density functional theory with periodic boundary conditions are also discussed as complementary to experimental efforts, and new predictions enable identification of additional promising MOF systems for investigation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

On the Generation of Turbulent Inflow Conditions for Boundary Layer Simulations

Turbulent flows that exhibit inhomogeneities in the streamwise direction pose a particular challenge to numerical simulation approaches due to the need to prescribe time-dependent turbulent inflow conditions. In most cases the flow downstream is more or less 'driven' by the conditions at the inlet, making it necessary to specify realistic turbulent fluctuations that are in equilibrium with the assumed mean flow. This requirement often dictates that the inflow data should satisfy the Navier-Stokes equations, which in turn implies that an independent simulation be used to generate them. Detailed simulations for the purpose of creating inflow conditions can be costly and thus certain levels of approximation are desirable. In this paper we shall focus on an approximate yet accurate method for generating inflow conditions for spatially-developing boundary layer simulations. The proposed method is essentially a simplification of the method of Spalart and Leonard (1985), who devised an ingenious transformation that allows for the calculation of spatially evolving boundary layers in conjunction with periodic boundary conditions applied in the streamwise direction. While this method is elegant and highly accurate, it is more complicated than is necessary for the purpose of generating inflow data. A few key approximations are used in this work to arrive at a 'modified Spalart method' that is very easy to implement and efficient to use. The new method is shown to yield results that compare well with the computations of Spalart (1988). When used as a means of generating inflow data, the modified Spalart method is shown to be superior to existing approaches.

Lund, T. S.↗
DOE OSTI2023

Effects of spin-orbit coupling and very large supercells on the description of acceptors in CdTe

Predicting accurate shallow donor and acceptor levels in semiconductors has been quite challenging using periodic boundary conditions as implemented in current density functional theory codes. The reason is that the wave functions associated with the shallow centers are quite extended and are not fully contained in the supercell (typically with a few hundred atoms) so impurities in the periodically repeated image cells interact with each other. Errors of ~0.1 eV are expected, and these are of the same order of magnitude as the ionization energies themselves. In the case of acceptors in CdTe, this problem is exacerbated by the strong spin-orbit coupling that split the Te-related states at the top of the valence band, making the calculations at least 8 times more expensive. CdTe is an important solar-cell material with record high efficiency of 22%. One of the main limiting factors to increasing the efficiency towards the theoretical limit of ~30% is the often reported very low hole concentration. Pushing to the limit of computational capability by using very large supercells with spin-orbit coupling we report the results of hybrid functional calculations of group-V acceptors in CdTe. We show that extrapolation to the dilute limit leads to an interpretation of the experimental data that is qualitatively different from previous DFT and hybrid functional calculation reports. We find that the group-V impurities indeed behave as shallow acceptors and that the corresponding compensating AX-centers are unstable and do not limit p-type doping. We address the differences between our results and previous theoretical predictions and show that our calculated ionization energies predict hole concentrations that are in excellent agreement with recent temperature-dependent Hall measurements on high-quality single-crystal samples.

14 SOLAR ENERGY↗
NASA NTRS2020

Direct Numerical Simulations of Acoustic Disturbances in Various Rectangular Nozzle Configurations

We perform Direct Numerical Simulations (DNS) to study the acoustic freestream disturbances radiating from the turbulent boundary layers along the contoured nozzle walls of a hypersonic wind tunnel with a rectangular test section. To begin with, the effects of the spanwise end walls are suppressed by confining the spanwise computational domain to a finite segment of the overall nozzle cross section and by imposing periodic boundary conditions across that spanwise domain. Besides providing a building-block configuration to reveal par- tial effects of the enclosed acoustic environment within the wind tunnel, these computations serve as a stepping stone toward the goal of fully-3D computations including the nozzle end walls. Building upon the earlier simulations of Deegan et al. (2018), we show that the computed acoustic characteristics in the spanwise periodic simulations are insensitive to changes in the grid resolution parameters (e.g., x+ and z+). This is relative to the previous simulations that involved a coarser resolution in the streamwise and wall-normal directions, especially up- stream of the test section. Furthermore, we outline a comparison of the pressure fluctuations induced by the turbulent boundary layers over the contoured nozzle walls and several other calculations involving boundary layers over a single flat plate at nearly the same value of the edge Mach number. We also show the impact of having only one turbulent boundary layer instead of two within the computational setup. Various flow statistics, including the first and second moments of the unsteady flow field, are computed for the different flow configurations. Good comparisons of the statistics of the nozzle-wall boundary-layer turbulence and of the freestream acoustic disturbances between the simulations of coarser and finer grids confirms DNS procedure, but also the insensitivity of noise characteristics t section to the inflow turbulence generation technique.

Hildebrand, Nathaniel↗
DOE OSTI2024

Filling constraints on translation invariant dipole conserving systems

Systems with conserved dipole moment have drawn considerable interest in light of their realization in recent experiments on tilted optical lattices. Here, an important question for such systems is delineating the conditions under which they admit a unique gapped ground state that is consistent with all symmetries. Here, we study one-dimensional translation-invariant lattices that conserve U(1) charge and Z L dipole moment, where discreteness of the dipole symmetry is enforced by periodic boundary conditions, with L the system size. We show that in these systems, a symmetric, gapped, and non-degenerate ground state requires not only integer charge filling, but also a fixed value of the dipole filling, while other fractional dipole fillings enforce either a gapless or symmetry-breaking ground state. In contrast with prior results in the literature, we find that the dipole filling constraint depends both on the charge filling as well as the system size, emphasizing the subtle interplay of dipole symmetry with boundary conditions. We support our results with numerical simulations and exact results.

1-dimensional systems↗
NASA NTRS1976

Energy storage possibilities of atomic hydrogen

Several recent experiments designed to produce and store macroscopic quantities of atomic hydrogen are discussed. The bulk, ground state properties of atomic hydrogen, deuterium, and tritium systems are calculated assuming that all pair interactions occur via the atomic triplet potential. The conditions required to obtain this system, including inhibition of recombination through the energetically favorable singlet interaction, are discussed. The internal energy, pressure, and compressibility are calculated applying the Monte Carlo technique with a quantum mechanical variational wavefunction. The system studied consisted of 32 atoms in a box with periodic boundary conditions. Results show that atomic triplet hydrogen and deuterium remain gaseous at 0 K; i.e., the internal energy is positive at all molar volumes considered.

Etters, R. D.↗
NASA NTRSDate not supplied

An LES Survey of Cold-Air Outbreaks Spanning ACTIVATE and COMBLE

Two recent field campaigns offer unique new opportunities to survey coupled aerosol and cloud processes operating within cold-air outbreaks (CAOs). NASA's 2019-2023 Aerosol Cloud meTeorology Interactions oVer the western Atlantic Experiment (ACTIVATE) project provided airborne in situ and remote sensing observations in multiple CAOs off the central US Eastern Seaboard. Contemporaneously, DOE's 2019-2020 Cold-air Outbreaks in the Marine Boundary Layer Experiment (COMBLE) provided continuous ground-based in situ and remote sensing measurements during hundreds of hours of CAO conditions at two sites flanking the Norwegian Sea. Here we highlight lessons learned from contrasting sets of aerosol-aware Lagrangian large-eddy simulation case studies derived from each campaign, as well as outstanding uncertainties. Cases simulated include all of the most extensively sampled CAO flights during ACTIVATE, and a wide range of CAO strengths and mesoscale structures during COMBLE. Each case study is also suitable for simulation with large-scale models in single-column model mode or with a limited-domain approach using periodic boundary conditions. We seek to address the central question: what microphysical process pathways control the Lagrangian evolution of surface and top-of-atmosphere radiative fluxes under ACTIVATE and COMBLE conditions? Many science team members, co-investigators, and collaborators will be gratefully acknowledged in association with their contributions to making this work possible.

cold-air outbreaks↗