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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Enhanced reliability of drift-diffusion approximation for electrons in fluid models for nonthermal plasmas

Common fluid models used for the description of electron transport in nonthermal discharge plasmas are subject to substantial restrictions if the electron energy transport significantly influences the discharge behaviour. A drift-diffusion approach is presented which is based on a multiterm approximation of the electron velocity distribution function and overcomes some of these restrictions. It is validated using a benchmark model and applied for the analysis of argon discharge plasmas at low and atmospheric pressure. The results are compared to those of common drift-diffusion models as well as to experimental data. It is pointed out that fluid models are able to describe nonlocal phenomena caused by electron energy transport, if the energy transport is consistently described. Numerical difficulties that frequently occur when the conventional drift-diffusion model is consistently applied are avoided by the proposed method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

On the accuracy of coherent modified Redfield theory in simulating excitation energy transfer dynamics

In this study, we investigate the accuracy of a recently developed coherent modified Redfield theory (CMRT) in simulating excitation energy transfer (EET) dynamics. The CMRT is a secular non-Markovian quantum master equation that is derived by extending the modified Redfield theory to treat coherence dynamics in molecular excitonic systems. Herein, we systematically survey the applicability of the CMRT in a large EET parameter space through the comparisons of the CMRT EET dynamics in a dimer system with the numerically exact results. The results confirm that the CMRT exhibits a broad applicable range and allow us to locate the specific parameter regimes where CMRT fails to provide adequate results. Moreover, we propose an accuracy criterion based on the magnitude of second-order perturbation to characterize the applicability of CMRT and show that the criterion summarizes all the benchmark results and the physics described by CMRT. Finally, we employ the accuracy criterion to quantitatively compare the performance of CMRT to that of a small polaron quantum master equation approach. The comparison demonstrates the complementary nature of these two methods, and as a result, the combination of the two methods provides accurate simulations of EET dynamics for the full parameter space investigated in this study. Our results not only delicately evaluate the applicability of the CMRT but also reveal new physical insights for factors controlling the dynamics of EET that should be useful for developing more accurate and efficient methods for simulations of EET dynamics in molecular aggregate systems.

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

Hybrid stochastic simulation of reaction-diffusion systems with slow and fast dynamics

In this paper, we present a novel hybrid method to simulate discrete stochastic reaction-diffusion models arising in biochemical signaling pathways. We study moderately stiff systems, for which we can partition each reaction or diffusion channel into either a slow or fast subset, based on its propensity. Numerical approaches missing this distinction are often limited with respect to computational run time or approximation quality. We design an approximate scheme that remedies these pitfalls by using a new blending strategy of the well-established inhomogeneous stochastic simulation algorithm and the tau-leaping simulation method. The advantages of our hybrid simulation algorithm are demonstrated on three benchmarking systems, with special focus on approximation accuracy and efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Development of a reduced model for energetic particle transport by sawteeth in tokamaks

We report that the sawtooth instability is known for inducing transport and loss of energetic particles (EPs), and for generating seed magnetic islands that can trigger tearing modes. Both effects degrade the overall plasma performance. Several theories and numerical models have been previously developed to quantify the expected EP transport caused by sawteeth, with various degrees of sophistication to differentiate the response of EPs at different energies and on different orbits (e.g. passing vs. trapped), although the analysis is frequently limited to a single time slice during a tokamak discharge. This work describes the development and initial benchmark of a framework that enables a reduced model for EP transport by sawteeth retaining the full EP phase-space information. The model, implemented in the ORBIT hamiltonian particle-following code, can be used either as a standalone post-processor taking input data from codes such as TRANSP, or as a pre-processor to compute transport coefficients that can be fed back to TRANSP for time-dependent simulations including the effects of sawteeth on EPs. The advantage of the latter approach is that the evolution of the EP distribution can be simulated quantitatively for sawtoothing discharges, thus enabling a more accurate modeling of sources, sinks and overall transport properties of EP and thermal plasma species for comprehensive physics studies that require detailed information of the fast-ion distribution function and its evolution over time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Evidence for Dissociation and Ionization in Shock Compressed Nitrogen to 800 GPa

Triple bonding in the nitrogen molecule (N 2 ) is among the strongest chemical bonds with a dissociation enthalpy of 9.8 eV/molecule. Nitrogen is therefore an excellent test bed for theoretical and numerical methods aimed at understanding how bonding evolves under the influence of the extreme pressures and temperatures of the warm dense matter regime. Here, we report laser-driven shock experiments on fluid molecular nitrogen up to 800 GPa and 4.0 g/cm 3 . Line-imaging velocimetry measurements and impedance matching method with a quartz reference yield shock equation of state data of initially precompressed nitrogen. Comparison with numerical simulations using path integral Monte Carlo and density functional theory molecular dynamics reveals clear signatures of chemical dissociation and the onset of L-shell ionization. Furthermore, combining data along multiple shock Hugoniot curves starting from densities between 0.76 and 1.29 g/cm 3 , our study documents how pressure and density affect these changes in chemical bonding and provides benchmarks for future theoretical developments in this regime, with applications for planetary interior modeling, high energy density science, and inertial confinement fusion research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Super Energy Efficiency Design (S.E.E.D.) Home Evaluation

This report describes the results of evaluation by the Alliance for Residential Building Innovation (ARBI) Building America team of the 'Super Energy Efficient Design' (S.E.E.D) home, a 1,935 sq. ft., single-story spec home located in Tucson, AZ. This prototype design was developed with the goal of providing an exceptionally energy efficient yet affordable home and includes numerous aggressiveenergy features intended to significantly reduce heating and cooling loads such as structural insulated panel (SIP) walls and roof, high performance windows, an ERV, an air-to-water heat pump with mixed-mode radiant and forced air delivery, solar water heating, and rooftop PV. Source energy savings are estimated at 45% over the Building America B10 Benchmark. System commissioning, short termtesting, long term monitoring and detailed analysis of results was conducted to identify the performance attributes and cost effectiveness of the whole house measure package.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

A Novel Spatio-Temporal Regime Tracking Method for Impact Simulations

In this proposal, we present a novel method of tracking the rheological regimes activated during impact cratering events that will allow researchers to gain new insights into cratering mechanics. Rheology describes the stress-strain response of rocks to different conditions. Planetary impact cratering events often occur on too large of a scale to be feasibly captured in controlled experiments. Instead, these dynamic events are primarily studied using multi-physics codes equipped with complex material models that enable calculations of the impact event at scale. However, determining which physical processes are required for the problem of interest is challenging. Because the dominant rheological regimes change with space and time during crater formation, it is difficult to link numerical simulations with observable features of craters at the end of the event. The basis of this work is the implementation of numerical flags that track the activation of each rheological regime throughout impact simulations. We demonstrate this with the ‘Rock Model’ implemented in the CTH shock-physics code. We will use this rheology tracking method to ’zoom in’ on a specific region within an event and track the conditions the rock experiences over time. This work will develop community benchmarks to validate and distribute our implemented rheological models. We will focus on improving the melt models used by the planetary impact modeling community by developing an EOS-aware rheological transition from solid to melt. Through analysis of cell and tracer-particle based tracking data, we will study the effects of different rheologies on modeled outcomes, particularly on the volume and distributions of impacts melts. We will also use this method to link observable features with the rheological mechanisms responsible for them. The deliverables (peer-reviewed papers) from the proposed work are (i) tests of the implemented rheologic processes and demonstrations of the tracking flags; (ii) the first calculations of the spatio-temporal evolution of the dominant rheologies during impact cratering events; and (iii) application to delivery of impactor iron during basin-scale impacts.

58 GEOSCIENCES↗
NASA NTRS2007

Coupling of Multiple Coulomb Scattering with Energy Loss and Straggling in HZETRN

The new version of the HZETRN deterministic transport code based on Green's function methods, and the incorporation of ground-based laboratory boundary conditions, has lead to the development of analytical and numerical procedures to include off-axis dispersion of primary ion beams due to small-angle multiple Coulomb scattering. In this paper we present the theoretical formulation and computational procedures to compute ion beam broadening and a methodology towards achieving a self-consistent approach to coupling multiple scattering interactions with ionization energy loss and straggling. Our initial benchmark case is a 60 MeV proton beam on muscle tissue, for which we can compare various attributes of beam broadening with Monte Carlo simulations reported in the open literature.

Mertens, Christopher J.↗
NASA NTRS2017

Wall-Resolved Large-Eddy Simulation of Flow Separation Over NASA Wall-Mounted Hump

This paper reports the findings from a study that applies wall-resolved large-eddy simulation to investigate flow separation over the NASA wall-mounted hump geometry. Despite its conceptually simple flow configuration, this benchmark problem has proven to be a challenging test case for various turbulence simulation methods that have attempted to predict flow separation arising from the adverse pressure gradient on the aft region of the hump. The momentum-thickness Reynolds number of the incoming boundary layer has a value that is near the upper limit achieved by recent direct numerical simulation and large-eddy simulation of incompressible turbulent boundary layers. The high Reynolds number of the problem necessitates a significant number of grid points for wall-resolved calculations. The present simulations show a significant improvement in the separation-bubble length prediction compared to Reynolds-Averaged Navier-Stokes calculations. The current simulations also provide good overall prediction of the skin-friction distribution, including the relaminarization observed over the front portion of the hump due to the strong favorable pressure gradient. We discuss a number of problems that were encountered during the course of this work and present possible solutions. A systematic study regarding the effect of domain span, subgrid-scale model, tunnel back pressure, upstream boundary layer conditions and grid refinement is performed. The predicted separation-bubble length is found to be sensitive to the span of the domain. Despite the large number of grid points used in the simulations, some differences between the predictions and experimental observations still exist (particularly for Reynolds stresses) in the case of the wide-span simulation, suggesting that additional grid resolution may be required.

Uzun, Ali↗
DOE OSTI2016

Gutzwiller renormalization group

We develop a variational scheme called the “Gutzwiller renormalization group” (GRG), which enables us to calculate the ground state of Anderson impurity models (AIM) with arbitrary numerical precision. Our method exploits the low-entanglement property of the ground state of local Hamiltonians in combination with the framework of the Gutzwiller wave function and indicates that the ground state of the AIM has a very simple structure, which can be represented very accurately in terms of a surprisingly small number of variational parameters. Furthermore, we perform benchmark calculations of the single-band AIM that validate our theory and suggest that the GRG might enable us to study complex systems beyond the reach of the other methods presently available and pave the way to interesting generalizations, e.g., to nonequilibrium transport in nanostructures.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Multilevel Spectral Coarsening for Graph Laplacian Problems with Application to Reservoir Simulation

We extend previously developed two-level coarsening procedures for graph Laplacian problems written in a mixed saddle point form to the fully recursive multilevel case. The resulting hierarchy of discretizations gives rise to a hierarchy of upscaled models, in the sense that they provide approximation in the natural norms (in the mixed setting). This property enables us to utilize them in three applications: (i) as an accurate reduced model, (ii) as a tool in multilevel Monte Carlo simulations (in application to finite volume discretizations), and (iii) for providing a sequence of nonlinear operators in a full approximation scheme for solving nonlinear pressure equations discretized by the conservative two-point flux approximation. Finally, we illustrate the potential of the proposed multilevel technique in all three applications on a number of popular benchmark problems used in reservoir simulation.

multilevel Monte Carlo↗
DOE OSTI2024

UMass 2-Body WEC Techno-Economic Assessment

The University of Massachusetts (UMass) is developing a 2-body wave energy converter (WEC) device that is converting mechanical power into electricity using a mechanical motion rectifier that allows the system to couple to a flywheel. UMass has completed numerical modeling, wave tank testing, and PTO sub-system testing and needed assistance in developing a techno-economic model to enable optimization of their topology, comparison to a generic heaving point absorber topology, and guide the next steps in their development efforts. The core objective was to develop a techno-economic approach and modeling tool that allows benchmarking of the two topologies across a wide range of scales to evaluate their respective competitiveness in different application spaces. This data includes the final report as well as a supporting spreadsheet containing the data produced for this report.

16 TIDAL AND WAVE POWER↗
DOE OSTI2012

Super Energy Efficient Design (S.E.E.D.) Home Evaluation

This report describes the results of evaluation by the Alliance for Residential Building Innovation (ARBI) Building America team of the “Super Energy Efficient Design” (S.E.E.D) home, a 1,935 sq. ft., single-story spec home located in Tucson, AZ. This prototype design was developed with the goal of providing an exceptionally energy efficient yet affordable home and includes numerous aggressive energy features intended to significantly reduce heating and cooling loads such as structural insulated panel (SIP) walls and roof, high performance windows, an ERV, an air-to-water heat pump with mixed-mode radiant and forced air delivery, solar water heating, and rooftop PV. Source energy savings are estimated at 45% over the Building America B10 Benchmark. System commissioning, short term testing, long term monitoring and detailed analysis of results was conducted to identify the performance attributes and cost effectiveness of the whole house measure package.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model

Here, we present a simple two-dimensional model of the indirect dissociative recombination process. The model has one electronic and one nuclear degree of freedom and it can be solved to high precision, without making any physically motivated approximations, by employing the exterior complex scaling method together with the finite-elements method and discrete variable representation. The approach is applied to solve a model for dissociative recombination of H 2 + in the singlet ungerade channels, and the results serve as a benchmark to test validity of several physical approximations commonly used in the computational modeling of dissociative recombination for real molecular targets. The second, approximate, set of calculations employs a combination of multichannel quantum defect theory and frame transformation into a basis of Siegert pseudostates. The cross sections computed with the two methods are compared in detail for collision energies from 0 to 2 eV.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2010

Higher representations on the lattice: Numerical simulations, SU(2) with adjoint fermions

We discuss the lattice formulation of gauge theories with fermions in arbitrary representations of the color group and present in detail the implementation of the hybrid Monte Carlo (HMC)/rational HMC algorithm for simulating dynamical fermions. We discuss the validation of the implementation through an extensive set of tests and the stability of simulations by monitoring the distribution of the lowest eigenvalue of the Wilson-Dirac operator. Working with two flavors of Wilson fermions in the adjoint representation, benchmark results for realistic lattice simulations are presented. Runs are performed on different lattice sizes ranging from 4{sup 3}x8 to 24{sup 3}x64 sites. For the two smallest lattices we also report the measured values of benchmark mesonic observables. These results can be used as a baseline for rapid cross-checks of simulations in higher representations. The results presented here are the first steps toward more extensive investigations with controlled systematic errors, aiming at a detailed understanding of the phase structure of these theories, and of their viability as candidates for strong dynamics beyond the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Numerical simulation of parametric resonance in point absorbers using a simplified model

Abstract Parametric resonance is a non‐linear phenomenon in which a system can oscillate at a frequency different from its exciting frequency. Some wave energy converters are prone to this phenomenon, which is usually detrimental to their performance. Here, a computationally efficient way of simulating parametric resonance in point absorbers is presented. The model is based on linear potential theory, so the wave forces are evaluated at the mean position of the body. However, the first‐order variation of the body's centres of gravity and buoyancy is taken into account. This gives essentially the same result as a more rigorous approach of keeping terms in the equation of motion up to second order in the body motions. The only difference from a linear model is the presence of non‐zero off‐diagonal elements in the mass matrix. The model is benchmarked against state‐of‐the‐art non‐linear Froude–Krylov and computational fluid dynamics models for free decay, regular wave, and focused wave group cases. It is shown that the simplified model is able to simulate parametric resonance in pitch to a reasonable accuracy even though no non‐linear wave forces are included. The simulation speed on a standard computer is up to two orders of magnitude faster than real time.

16 TIDAL AND WAVE POWER↗
DOE OSTI2012

Mass Transport Properties of LiD-U Mixtures from Orbital Free Molecular Dynamics Simulations and a Pressure-Matching Mixing Rule

Mass transport properties for LiD-U mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting three-component (Li, D, U) system. To obtain transport coefficients for LiD-U mixtures of different (LiD) x U (1-x) compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, ρ, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressure-matching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk β T/V + P e , is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass self-diffusion coefficient for species α, D α , the mutual diffusion coefficient for species α and β, D αβ , and the shear viscosity, η, are computed from the appropriate autocorrelation function. The details of similar QMD calculations on LiH are described in Ref. [1] for 0.5 eV < T < 3 eV, and in Ref. [2] for 2 eV < T < 6 eV.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Investigating power capping toward energy-efficient scientific applications: Investigating Power Capping toward Energy-Efficient Scientific Applications

The emergence of power efficiency as a primary constraint in processor and system design poses new challenges concerning power and energy awareness for numerical libraries and scientific applications. Power consumption also plays a major role in the design of data centers, which may house petascale or exascale-level computing systems. At these extreme scales, understanding and improving the energy efficiency of numerical libraries and their related applications becomes a crucial part of the successful implementation and operation of the computing system. In this paper, we study and investigate the practice of controlling a compute system's power usage, and we explore how different power caps affect the performance of numerical algorithms with different computational intensities. Further, we determine the impact, in terms of performance and energy usage, that these caps have on a system running scientific applications. This analysis will enable us to characterize the types of algorithms that benefit most from these power management schemes. Our experiments are performed using a set of representative kernels and several popular scientific benchmarks. Lastly, we quantify a number of power and performance measurements and draw observations and conclusions that can be viewed as a roadmap to achieving energy efficiency in the design and execution of scientific algorithms.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗