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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Overcoming the Intrinsic Limitations of Fast Charging Lithium‐Ion Batteries Using Integrated Acoustic Streaming

A lithium‐ion battery's maximum charge rate and energy density are intrinsically limited by the ion diffusion rate in the electrolyte. Most research focuses on materials science solutions to this problem, with gradual improvement over the years. A mechanical solution is proposed to integrate an MHz‐order frequency surface acoustic wave (SAW) device into an existing 1.8 Ah multilayered Li‐ion pouch cell to enhance the ion diffusion rate and the overall battery performance. Both the charging rate and cycling lifetime are improved from SAW. At a 6C (10 min) charge and C/3 discharge rate, typical of electric vehicle applications, integrating SAW into the Li‐ion cell doubles the energy density and maintains at least 72% of the battery's initial capacity after 2000 cycles. Moreover, using SAW quantifiably reduces battery degradation in these conditions as determined by optical imaging, scanning electron microscopy, X‐ray diffraction, and neutron diffraction. The use of SAW appears to offer a method to avoid undesirable Li metal plating on the graphite anode during charging, and leads to a much longer battery lifetime and good charge capacity, all despite rapid charging.

Huang, An↗
DOE OSTI2018

Symmetry and separability of the neutron diffusion equation

Separation of variables is one of the oldest techniques for solving certain classes of partial differential equations (PDEs). As is the case with many other solution techniques for differential equations, separation of variables may be codified within the broader framework of symmetry analysis. Though the separation of variables technique is frequently used in the nuclear engineering context with various equations describing neutron transport, its connection to the symmetries of those equations has not yet been thoroughly established. It is thus the purpose of this work to establish that connection using neutron diffusion as both an initial step toward analysis of more generally applicable equations, and as a connection to previous results in related problems. Using Lie group analysis, it is found that the traditional space-time separable solution of the neutron diffusion equation (featuring a single α-eigenvalue) corresponds to time translation and flux scaling symmetries. Additional solutions of this equation are also constructed using its broader symmetry set.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A provably stable numerical method for the anisotropic diffusion equation in confined magnetic fields

We present a novel numerical method for solving the anisotropic diffusion equation in magnetic fields confined to a periodic box which is accurate and provably stable. We derive energy estimates of the solution of the continuous initial boundary value problem. A discrete formulation is presented using operator splitting in time with the summation by parts finite difference approximation of spatial derivatives for the perpendicular diffusion operator. Weak penalty procedures are derived for implementing both boundary conditions and parallel diffusion operator obtained by field line tracing. We prove that the fully-discrete approximation is unconditionally stable. Discrete energy estimates are shown to match the continuous energy estimate given the correct choice of penalty parameters. A nonlinear penalty parameter is shown to provide an effective method for tuning the parallel diffusion penalty and significantly minimises rounding errors. Several numerical experiments, using manufactured solutions, the “NIMROD benchmark” problem and a single island problem, are presented to verify numerical accuracy, convergence, and asymptotic preserving properties of the method. Finally, we present a magnetic field with chaotic regions and islands and show the contours of the anisotropic diffusion equation reproduce key features in the field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Beyond the universal Dyson singularity for 1-D chains with hopping disorder

We study a simple non-interacting nearest neighbor tight-binding model in one dimension with disorder, where the hopping terms are chosen randomly. This model exhibits a well-known singularity at the band center both in the density of states and localization length. If the probability distribution of the hopping terms is well-behaved, then the singularities exhibit universal behavior, the functional form of which was first discovered by Freeman Dyson in the context of a chain of classical harmonic oscillators. We show here that this universal form can be violated in a tunable manner if the hopping elements are chosen from a divergent probability distribution. We also demonstrate a connection between a breakdown of universality in this quantum problem and an analogous scenario in the classical domain — that of random walks and diffusion with anomalous exponents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Emulators for Scarce and Noisy Data: Application to Auxiliary-Field Diffusion Monte Carlo for Neutron Matter

Understanding the equation of state (EOS) of pure neutron matter is necessary for interpreting multimessenger observations of neutron stars. Reliable data analyses of these observations require well-quantified uncertainties for the EOS input, ideally propagating uncertainties from nuclear interactions directly to the EOS. This, however, requires calculations of the EOS for a prohibitively larger number of nuclear Hamiltonians, solving the nuclear many-body problem for each one. Quantum Monte Carlo methods, such as auxiliary-field diffusion Monte Carlo (AFDMC), provide precise and accurate results for the neutron matter EOS, but they are very computationally expensive, making them unsuitable for the fast evaluations necessary for uncertainty propagation. Here, we employ parametric matrix models to develop fast emulators for AFDMC calculations of neutron matter and use them to directly propagate uncertainties of coupling constants in the Hamiltonian to the EOS. As these uncertainties include estimates of the effective field theory truncation uncertainty, this approach provides robust uncertainty estimates for use in astrophysical data analyses. In conclusion, this Letter will enable novel applications such as using astrophysical observations to put constraints on coupling constants for nuclear interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Travelling fronts of the CO oxidation on Pd(111) with coverage-dependent diffusion

In this work, we study a surface reaction on Pd(111) crystals under ultra-high-vacuum conditions that can be modeled by two coupled reaction-diffusion equations. In the bistable regime, the reaction exhibits travelling fronts that can be observed experimentally using photo electron emission microscopy. The spatial profile of the fronts reveals a coverage-dependent diffusivity for one of the species. We propose a method to solve the nonlinear eigenvalue problem and compute the direction and the speed of the fronts based on a geometrical construction in phase-space. This method successfully captures the dependence of the speed on control parameters and diffusivities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The arbitrary order mimetic finite difference method for a diffusion equation with a non-symmetric diffusion tensor

Here, we present the arbitrary order mimetic finite difference (MFD) discretization for the diffusion equation with non-symmetric tensorial diffusion coefficient in a mixed formulation on general polygonal meshes. The diffusion tensor is assumed to be positive definite. The asymmetry of the diffusion tensor requires changes to the standard MFD construction. We also present new approach for the construction that guarantees positive definiteness of the non-symmetric mass matrix in the space of discrete velocities. The numerically observed convergence rate for the scalar quantity matches the predicted one in the case of the lowest order mimetic scheme. For higher orders schemes, we observed super-convergence by one order for the scalar variable which is consistent with the previously published result for a symmetric diffusion tensor. The new scheme was also tested on a time-dependent problem modeling the Hall effect in the resistive magnetohydrodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Interface- and discontinuity-aware numerical schemes for plasma 3-T radiation diffusion in two and three dimensions

A set of numerical schemes is developed for two- and three-dimensional time-dependent 3-T radiation diffusion equations in systems involving multi-materials. To resolve sub-cell structure, interface reconstruction is implemented within any cell that has more than one material. Therefore, the system of 3-T radiation diffusion equations is solved on two- and three-dimensional polyhedral meshes. The focus of the development is on the fully coupling between radiation and material, the treatment of nonlinearity in the equations, i.e., in the diffusion terms and source terms, treatment of the discontinuity across cell interfaces in material properties, the formulations for both transient and steady states, the property for large time steps, and second order accuracy in both space and time. The discontinuity of material properties between different materials is correctly treated based on the governing physics principle for general polyhedral meshes and full nonlinearity. The treatment is exact for arbitrarily strong discontinuity. The scheme is fully nonlinear for the full nonlinearity in the 3-T diffusion equations. Three temperatures are fully coupled and are updated simultaneously. The scheme is general in two and three dimensions on general polyhedral meshes. The features of the scheme are demonstrated through numerical examples for transient problems and steady states. The effects of some simplifications of numerical schemes are also shown through numerical examples, such as linearization, simple average of diffusion coefficient, and approximate treatment for the coupling between radiation and material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Inverse transport calculations in optical imaging with subspace optimization algorithms

Inverse boundary value problems for the radiative transport equation play an important role in optics-based medical imaging techniques such as diffuse optical tomography (DOT) and fluorescence optical tomography (FOT). Despite the rapid progress in the mathematical theory and numerical computation of these inverse problems in recent years, developing robust and efficient reconstruction algorithms remains a challenging task and an active research topic. We propose here a robust reconstruction method that is based on subspace minimization techniques. The method splits the unknown transport solution (or a functional of it) into low-frequency and high-frequency components, and uses singular value decomposition to analytically recover part of low-frequency information. Minimization is then applied to recover part of the high-frequency components of the unknowns. We present some numerical simulations with synthetic data to demonstrate the performance of the proposed algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

COMPARISON OF IMPLICIT SCHEMES TO SOLVE EQUATIONS OF RADIATION HYDRODYNAMICS WITH A FLUX-LIMITED DIFFUSION APPROXIMATION: NEWTON–RAPHSON, OPERATOR SPLITTING, AND LINEARIZATION

Radiation is an important process of energy transport, a force, and a basis for synthetic observations, so radiation hydrodynamics (RHD) calculations have occupied an important place in astrophysics. However, although the progress in computational technology is remarkable, their high numerical cost is still a persistent problem. In this work, we compare the following schemes used to solve the nonlinear simultaneous equations of an RHD algorithm with the flux-limited diffusion approximation: the Newton–Raphson (NR) method, operator splitting, and linearization (LIN), from the perspective of the computational cost involved. For operator splitting, in addition to the traditional simple operator splitting (SOS) scheme, we examined the scheme developed by Douglas and Rachford (DROS). We solve three test problems (the thermal relaxation mode, the relaxation and the propagation of linear waves, and radiating shock) using these schemes and then compare their dependence on the time step size. As a result, we find the conditions of the time step size necessary for adopting each scheme. The LIN scheme is superior to other schemes if the ratio of radiation pressure to gas pressure is sufficiently low. On the other hand, DROS can be the most efficient scheme if the ratio is high. Although the NR scheme can be adopted independently of the regime, especially in a problem that involves optically thin regions, the convergence tends to be worse. In all cases, SOS is not practical.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Verification and Validation of a Coordinate Transformation Method in Axisymmetric Transient Magnetics.

We present a verification and validation analysis of a coordinate-transformation-based numerical solution method for the two-dimensional axisymmetric magnetic diffusion equation, implemented in the finite-element simulation code ALEGRA. The transformation, suggested by Melissen and Simkin, yields an equation set perfectly suited for linear finite elements and for problems with large jumps in material conductivity near the axis. The verification analysis examines transient magnetic diffusion in a rod or wire in a very low conductivity background by first deriving an approximate analytic solution using perturbation theory. This approach for generating a reference solution is shown to be not fully satisfactory. A specialized approach for manufacturing an exact solution is then used to demonstrate second-order convergence under spatial refinement and tem- poral refinement. For this new implementation, a significant improvement relative to previously available formulations is observed. Benefits in accuracy for computed current density and Joule heating are also demonstrated. The validation analysis examines the circuit-driven explosion of a copper wire using resistive magnetohydrodynamics modeling, in comparison to experimental tests. The new implementation matches the accuracy of the existing formulation, with both formulations capturing the experimental burst time and action to within approximately 2%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Development and benchmarking of transient nodal code SIMULATE5-K neutron kinetics solver

SIMULATE5-K is Studsvik's next generation best estimate transient code. The time dependent diffusion equation is solved with a nodal method consistent with that implemented in the licensed core design code SIMULATE5. Arbitrary number of neutron and delayed neutron precursor groups can be used. For the solution of the spatial problem, the coupling coefficients used to relate the node leakages are found by first converting the time dependent diffusion equation to a static diffusion equation with the use of flux and delayed neutron precursor dynamic frequencies. Once the static-like equations are obtained, the multi-group analytical nodal model is used to obtain the coupling coefficients, expressing the node leakage in terms of adjacent node average fluxes. The coupling coefficients are then inserted into the time dependent nodal balance equation. For the time integration, the time dependent neutron balance equation is solved with the frequency transformation method. The treatment of the temporal dependence yields a fixed source problem which can be solved utilizing the existing fixed-source methodology. The primary purpose of this paper is to describe the neutron kinetics methodology implemented in SIMULATE5-K. The accuracy of the method is demonstrated for a series of well-known, neutronic-only benchmark problems. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

On the utility of non thermal plasmas

Nonthermal plasmas have properties which can differ substantially even from thermal plasmas of the same density and energy. In practical applications, many of these differences have utility that can be exploited, often with waves. The goal of this thesis is to explore three such applications of nonthermal plasma for the purposes of wave amplification and, ultimately, controlled nuclear fusion. First, we discuss the outstanding potential for a shaped plasma technology that relies on ionizing a beam of aerosol particles. This ionization results in a Coulomb explosion, yielding a highly nonthermal distribution for the plasma in the target volume. Homogeneous, high aspect ratio plasma couplers such as these could be used in a Raman amplification scheme to attain the next generation of laser intensities. Such a powerful laser could be used to study radiation reaction and vacuum pair production, among many other applications. We describe the conditions under which sufficiently dense aerosol beams can be prepared and provide some experimental validation of these claims. Second, we survey the prospects for controlled p-11B fusion in both magnetic and inertial confinement schemes. Whereas most studies have focused on mitigating the bremsstrahlung loss channel, we focus on nonthermal manipulations of the bulk plasma which could improve the reactivity. In particular, we present upper bounds on the p-11B reactivity using alpha channeling to efficiently heat the proton distribution in both schemes. Finally, we place a sharp limit on the energy that can be extracted from a non-thermal particle distribution using waves. In the quasilinear regime of wave-particle interaction, waves rearrange the densities of states in phase space in a diffusive fashion. A salient consequence is that only certain, generally nonthermal, plasma states can be reached. We characterize this restricted state space and thereby reduce the problem of maximizing energy extraction to linear programming. Varying the connectedness of the phase space so that e.g. particles may only be diffused to parts of phase space close in energy, we describe the implications for the state space and the solution of the optimization problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Overcoming a hemihedral twinning problem in tetrahydrofolate-dependent O -demethylase crystals by the microseeding method

A tetrahydrofolate-dependent O -demethylase, LigM, from Sphingobium sp. SYK-6 was crystallized by the hanging-drop vapour-diffusion method. However, the obtained P 3 1 21 or P 3 2 21 crystals, which diffracted to 2.5–3.3 Å resolution, were hemihedrally twinned. To overcome the twinning problem, microseeding using P 3 1 21/ P 3 2 21 crystals as microseeds was performed with optimization of the reservoir conditions. As a result, another crystal form was obtained. The newly obtained crystal diffracted to 2.5–3.0 Å resolution and belonged to space group P 2 1 2 1 2, with unit-cell parameters a = 102.0, b = 117.3, c = 128.1 Å. The P 2 1 2 1 2 crystals diffracted to better than 2.0 Å resolution after optimizing the cryoconditions. Phasing using the single anomalous diffraction method was successful at 3.0 Å resolution with a Pt-derivative crystal. This experience suggested that microseeding is an effective method to overcome the twinning problem, even when twinned crystals are utilized as microseeds.

cryo-protectant↗
DOE OSTI2016

Nonlinear processes upon two-photon interband picosecond excitation of PbWO{sub 4} crystal

A new experimental method is proposed to study the dynamics of nonlinear processes occurring upon two-photon interband picosecond excitation of a lead tungstate crystal and upon its excitation by cw probe radiation in a temporal range from several nanoseconds to several seconds. The method is applied to the case of crystal excitation by a sequence of 25 high-power picosecond pulses with a wavelength of 523.5 nm and 633-nm cw probe radiation. Measuring the probe beam transmittance during crystal excitation, one can investigate the influence of two-photon interband absorption and the thermal nonlinearity of the refractive index on the dynamics of nonlinear processes in a wide range of times (from several nanoseconds to several seconds). The time resolution of the measuring system makes it possible to distinguish fast and slow nonlinear processes of electronic or thermal nature, including the generation of a thermal lens and thermal diffusion. An alternative method is proposed to study the dynamics of induced absorption transformation and, therefore, the dynamics of the development of nonlinear rocesses upon degenerate two-photon excitation of the crystal in the absence of external probe radiation. (nonlinear-optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On the structure of quasi-stationary laser ablation fronts in strongly radiating plasmas

The effect of strong thermal radiation on the structure of quasi-stationary laser ablation fronts is investigated under the assumption that all the laser flux is absorbed at the critical surface. Special attention is paid to adequate formulation of the boundary-value problem for a steady-state planar ablation flow. The dependence of the laser-to-x-ray conversion efficiency ϕ{sub r} on the laser intensity I{sub L} and wavelength λ{sub L} is analyzed within the non-equilibrium diffusion approximation for radiation transfer. The scaling of the main ablation parameters with I{sub L} and λ{sub L} in the strongly radiative regime 1−ϕ{sub r}≪1 is derived. It is demonstrated that strongly radiating ablation fronts develop a characteristic extended cushion of “radiation-soaked” plasma between the condensed ablated material and the critical surface, which can efficiently suppress perturbations from the instabilities at the critical surface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Preliminary Monte Carlo and Thermal Hydraulic Analysis using a Hybrid ETF-Corrected-Diffusion Prediction Block

This paper builds upon previous work to accelerate the Picard iteration (PI) method typically applied for coupled Monte Carlo-Thermal hydraulic (MC-TH) solutions. Previously, the use of the generalized transfer functions (GTFs) to predict variation in macroscopic cross sections following a perturbation in TH properties was demonstrated for a subset of simple 3D problems. In addition, the reduced-order transport prediction block relied on the first order perturbation (FOP) method, which was shown to have computational overheads. Recent work replaced the FOP block with a 1-group nodal diffusion solver to eliminate these overheads. While the use of diffusion is desirable for large-scale problems, the new solver introduces significant homogenization error. This work aims to address this issue by using the Jacobian-Free Newton Krylov (JFNK) method to generate a set of super homogenization (SPH) factors to improve the accuracy of the diffusion solution. The SPH factors will be used in conjunction with an improved cross section prediction method – the expanded transfer function (ETF) method – to produce a highly accurate flux prediction for an axial 1D boiling water reactor (BWR) pincell following a large perturbation in moderator density. The ETF-corrected diffusion (ETF-CD) block is shown to be highly accurate for the 1D test case. Future work will investigate the accuracy of the method for a realistic 3D pressurized water reactor core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Diffusion Synthetic Acceleration for Heterogeneous Domains, Compatible with Voids

A standard approach to solving the S N transport equations is to use source iteration with diffusion synthetic acceleration (DSA). Although this approach is widely used and effective on many problems, there remain some practical issues with DSA preconditioning, particularly on highly heterogeneous domains. For large-scale parallel simulation, it is critical that both (a) preconditioned source iteration converges rapidly and (b) the action of the DSA preconditioner can be applied using fast, scalable solvers, such as algebraic multigrid (AMG). For heterogeneous domains, these two interests can be at odds. In particular, there exist DSA diffusion discretizations that can be solved rapidly using AMG, but they do not always yield robust/fast convergence of the larger source iteration. Conversely, there exist robust DSA discretizations where source iteration converges rapidly on difficult heterogeneous problems, but fast parallel solvers like AMG tend to struggle applying the action of such operators. Moreover, very few current methods for the solution of deterministic transport are compatible with voids. This paper develops a new heterogeneous DSA preconditioner based on only preconditioning the optically thick subdomains. The resulting method proves robust on a variety of heterogeneous transport problems, including a linearized hohlraum mesh related to inertial confinement fusion. Moreover, the action of the preconditioner is easily computed using O(1) AMG iterations, convergence of the transport iteration typically requires 2 to 5× fewer iterations than current state-of-the-art “full” DSA, and the proposed method is trivially compatible with voids. On the hohlraum problem, rapid convergence is obtained by preconditioning less than 3% of the mesh elements with five to ten AMG iterations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗