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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Small-angle light scattering symmetry breaking in polymer-dispersed liquid crystal films with inhomogeneous electrically controlled interface anchoring

We have described the method of analyzing and reporting on the results of calculation of the small-angle structure of radiation scattered by a polymer-dispersed liquid crystal film with electrically controlled interfacial anchoring. The method is based on the interference approximation of the wave scattering theory and the hard disk model. Scattering from an individual liquid crystal droplet has been described using the anomalous diffraction approximation extended to the case of droplets with uniform and nonuniform interface anchoring at the droplet–polymer boundary. The director field structure in an individual droplet is determined from the solution of the problem of minimizing the volume density of the free energy. The electrooptical effect of symmetry breaking in the angular distribution of scattered radiation has been analyzed. This effect means that the intensities of radiation scattered within angles +θ{sub s} and–θ{sub s} relative to the direction of illumination in the scattering plane can be different. The effect is of the interference origin and is associated with asymmetry of the phase shift of the wavefront of an incident wave from individual parts of the droplet, which appears due to asymmetry of the director field structure in the droplet, caused by nonuniform anchoring of liquid crystal molecules with the polymer on its surface. This effect is analyzed in the case of normal illumination of the film depending on the interfacial anchoring at the liquid crystal–polymer interface, the orientation of the optical axes of droplets, their concentration, sizes, anisometry, and polydispersity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Formation and evolution of flapping and ballooning waves in magnetospheric plasma sheet

By adopting Lembége & Pellat’s 2D plasma-sheet model, we investigate the flankward flapping motion and Sunward ballooning propagation driven by an external source (e.g., magnetic reconnection) produced initially at the sheet center. Within the ideal MHD framework, we adopt the WKB approximation to obtain the Taylor–Goldstein equation of magnetic perturbations. Fourier spectral method and Runge–Kutta method are employed in numerical simulations, respectively, under the flapping and ballooning conditions. Studies expose that the magnetic shears in the sheet are responsible for the flapping waves, while the magnetic curvature and the plasma gradient are responsible for the ballooning waves. In addition, the flapping motion has three phases in its temporal development: fast damping phase, slow recovery phase, and quasi-stabilized phase; it is also characterized by two patterns in space: propagating wave pattern and standing wave pattern. Moreover, the ballooning modes are gradually damped toward the Earth, with a wavelength in a scale size of magnetic curvature or plasma inhomogeneity, only 1–7% of the flapping one; the envelops of the ballooning waves are similar to that of the observed bursty bulk flows moving toward the Earth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Epitaxial Carbyne: Analytical Results

The Green’s function method in the tight-binding approximation is used to obtain analytical expressions for the electronic spectra and densities of states for two carbyne structural modifications (cumulene and polyyne). Metal and semiconductor substrates are considered and charge-transfer estimates are deduced. Criteria for the occurrence of a charge-density wave in free-standing and epitaxial carbynes are proposed taking into account the intra- and interatomic Coulomb repulsion. Analytical expressions for the phonon spectrum of free-standing carbyne are presented. The data obtained are compared with the results of numerical calculations performed by other researchers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Adaptive Time Step Control for Multirate Infinitesimal Methods

Multirate methods have been used for decades to temporally evolve initial-value problems in which different components evolve on distinct time scales, and thus use of different step sizes for these components can result in increased computational efficiency. Generally, such methods select these different step sizes based on experimentation or stability considerations. For problems that evolve on a single time scale, adaptivity approaches that strive to control local temporal error are widely used to achieve numerical results of a desired accuracy with minimal computational effort, while alleviating the need for manual experimentation with different time step sizes. However, there is a notable gap in the publication record on the development of adaptive time step controllers for multirate methods. In this paper, we extend the single-rate controller work of Gustafsson [ACM Trans. Math. Software, 20 (1994), pp. 496-517] to the multirate method setting. Specifically, we develop controllers based on polynomial approximations to the principal error functions for both the "fast" and "slow" time scales within multirate infinitesimal (MRI) methods. We additionally investigate a variety of approaches for estimating the errors arising from each time scale within MRI methods. We then numerically evaluate the proposed multirate controllers and error estimation strategies on a range of multirate test problems, comparing their performance against an estimated optimal performance. Through this work, we combine the most performant of these approaches to arrive at a set of multirate adaptive time step controllers that robustly achieve desired solution accuracy with minimal computational effort.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Near-Optimal and Practical Algorithms for Graph Scan Statistics with Connectivity Constraints

One fundamental task in network analysis is detecting “hotspots” or “anomalies” in the network; that is, detecting subgraphs where there is significantly more activity than one would expect given historical data or some baseline process. Scan statistics is one popular approach used for anomalous subgraph detection. This methodology involves maximizing a score function over all connected subgraphs, which is a challenging computational problem. A number of heuristics have been proposed for these problems, but they do not provide any quality guarantees. Here, we propose a framework for designing algorithms for optimizing a large class of scan statistics for networks, subject to connectivity constraints. Our algorithms run in time that scales linearly on the size of the graph and depends on a parameter we call the “effective solution size,” while providing rigorous approximation guarantees. In contrast, most prior methods have super-linear running times in terms of graph size. Extensive empirical evidence demonstrates the effectiveness and efficiency of our proposed algorithms in comparison with state-of-the-art methods. Our approach improves on the performance relative to all prior methods, giving up to over 25% increase in the score. Further, our algorithms scale to networks with up to a million nodes, which is 1–2 orders of magnitude larger than all prior applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Efficient Reformulation of Linear and Nonlinear Solid-Phase Diffusion in Lithium-ion Battery Models using Symmetric Polynomials: Mass Conservation and Computational Efficiency

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms, along with suitable discretization or approximations for the solid-phase diffusion equation. The solid-phase diffusion equation represents the main computational burden for typical pseudo-2-dimensional (p2D) models since these equations in the pseudo r -dimension must be solved at each point in the computational grid. This substantially increases the complexity of the model as well as the computational time. Traditional approaches towards simplifying solid-phase diffusion possess certain significant limitations, especially in modeling emerging electrode materials which involve phase changes and variable diffusivities. A computationally efficient representation for solid-phase diffusion is discussed in this paper based on symmetric polynomials using Orthogonal Collocation and Galerkin formulation (weak form). A systematic approach is provided to increase the accuracy of the approximation (p form in finite element methods) to enable efficient simulation with a minimal number of semi-discretized equations, ensuring mass conservation even for non-linear diffusion problems involving variable diffusivities. These methods are then demonstrated by incorporation into the full p2D model, illustrating their advantages in simulating high C-rates and short-time dynamic operation of Lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2016

PROTEUS-SN User Manual

PROTEUS-SN is a three-dimensional, highly scalable, high-fidelity neutron transport code developed at Argonne National Laboratory. The code is applicable to all spectrum reactor transport calculations, particularly those in which a high degree of fidelity is needed either to represent spatial detail or to resolve solution gradients. PROTEUS-SN solves the second order formulation of the transport equation using the continuous Galerkin finite element method in space, the discrete ordinates approximation in angle, and the multigroup approximation in energy. PROTEUS-SN’s parallel methodology permits the efficient decomposition of the problem by both space and angle, permitting large problems to run efficiently on hundreds of thousands of cores. PROTEUS-SN can also be used in serial or on smaller compute clusters (10’s to 100’s of cores) for smaller homogenized problems, although it is generally more computationally expensive than traditional homogenized methodology codes. PROTEUS-SN has been used to model partially homogenized systems, where regions of interest are represented explicitly and other regions are homogenized to reduce the problem size and required computational resources. PROTEUS-SN solves forward and adjoint eigenvalue problems and permits both neutron upscattering and downscattering. An adiabatic kinetics option has recently been included for performing simple time-dependent calculations in addition to standard steady state calculations. PROTEUS-SN handles void and reflective boundary conditions. Multigroup cross sections can be generated externally using the MC2-3 fast reactor multigroup cross section generation code or internally using the cross section application programming interface (API) which can treat the subgroup or resonance table libraries. PROTEUS-SN is written in Fortran 90 and also includes C preprocessor definitions. The code links against the PETSc, METIS, HDF5, and MPICH libraries. It optionally links against the MOAB library and is a part of the SHARP multi-physics suite for coupled multi-physics analysis of nuclear reactors. This user manual describes how to set up a neutron transport simulation with the PROTEUS-SN code. A companion methodology manual describes the theory and algorithms within PROTEUS-SN.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

SW4 final report for iCOE

The seismic simulation code SW4 was adapted to run on modern supercomputers. SW4 solves the elastic wave equation in second order formulation. It uses a fourth order accurate finite difference method with explicit time stepping. The approximation conserves energy perfectly, and is stable under a CFL restriction on the time step.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

DiaMonD: An Integrated Multifaceted Approach to Mathematics at the Interfaces of Data, Models, and Decisions

The major goal of the project was to invent, analyze, implement, and apply new algorithms to speed up the computational simulation of complex systems in settings in which multiple simulations are needed. The main efforts we undertook are as follows: 1. Develop novel reduced order methods to reduce the costs of simulations, especially in settings (e.g., UQ, inference, optimization and control) for which numerous simulation are needed and also for nonlocal problems (e.g., fractional derivative, anomalous diffusion, nonlocal mechanics) for which lack of sparsity results in more expensive full-order simulation than encountered in partial differential equations settings; rigorous analyses as well as computational tests were carried out, 2. Develop multifidelity methods based on the usage of a variety of models having different fidelities and different costs to accelerate simulations again in settings where numerous simulations are needed or are especially expensive; rigorous analyses as well as computational tests were carried out, 3. Develop ensemble methods to reduced the costs of simulations again in settings where numerous simulations are needed or are especially expensive; rigorous analyses as well as computational tests were carried out, and 4. Analyze a model for Richardson pair dispersion in turbulent flows and develop discretization methods for the efficient and accurate approximations of the solution of the model; rigorous analyses as well as computational tests were carried out.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Strategies for Achieving the DOE Hydrogen Shot Goal: Thermal Conversion Approaches

In July 2021 the United States (U.S.) Department of Energy (DOE) launched the first of a series of Department-wide Energy Earthshot goals designed to accelerate breakthroughs of more abundant, affordable, and reliable clean energy solutions within the decade. The Hydrogen Shot goal seeks to reduce the cost of clean hydrogen to $\$$1 per 1 kilogram in 1 decade ("1 1 1"). Today, thermal conversion of fossil fuels represents the predominant, lowest cost method of hydrogen production. In 2020 approximately 75 percent of global, dedicated hydrogen production was produced via fossil fuels using thermal conversion approaches such as steam reforming and gasification. However, carbon management techniques such as CO 2 capture and sequestration (CCS) and pyrolysis are not widely represented in the current fossil-based hydrogen production fleet. Lowering the cost of clean hydrogen production from commercial and advanced thermal conversion-based technologies is critical for successfully achieving the Hydrogen Shot goal. This report presents the findings from an initial screening analysis of several scenarios that explore cost drivers related to clean hydrogen production. The screening encompasses commercially available and developing thermal conversion technology alternatives as well as factors exogenous to the plant such as feedstock/byproduct pricing, CO 2 pipeline and storage infrastructure costs, and scale to assess potential pathways towards meeting the Hydrogen Shot goal. Additionally, this report presents initial Research and Development (R&D) strategies to advance thermal conversion technology towards meeting the Hydrogen Shot goal.

08 HYDROGEN↗
DOE OSTI2023

Hydrogen Shot Technology Assessment: Thermal Conversion Approaches

In July 2021 the United States (U.S.) Department of Energy (DOE) launched the first of a series of Department-wide Energy Earthshot™ goals designed to accelerate breakthroughs of more abundant, affordable, and reliable clean energy solutions within the decade. The Hydrogen Shot goal seeks to reduce the cost of clean hydrogen to $\$$1 per 1 kilogram in 1 decade ("1 1 1"). Today, thermal conversion of fossil fuels represents the predominant, lowest cost method of hydrogen production. In 2020 approximately 75 percent of global, dedicated hydrogen production was produced via fossil fuels using thermal conversion approaches such as steam reforming and gasification. However, carbon management techniques such as CO 2 capture and sequestration (CCS) and pyrolysis are not widely represented in the current fossil-based hydrogen production fleet. Lowering the cost of clean hydrogen production from commercial and advanced thermal conversion-based technologies is critical for successfully achieving the Hydrogen Shot goal. This report presents the findings from an initial screening analysis of several scenarios that explore cost drivers related to clean hydrogen production. The screening encompasses commercially available and developing thermal conversion technology alternatives as well as factors exogenous to the plant such as feedstock/byproduct pricing, CO 2 pipeline and storage infrastructure costs, and scale to assess potential pathways towards meeting the Hydrogen Shot goal. Additionally, this report presents initial Research and Development (R&D) strategies to advance thermal conversion technology towards meeting the Hydrogen Shot™ goal.

08 HYDROGEN↗
DOE OSTI2024

Experimental and Theoretical Evaluation of Feed Flow Collar Design For 3D Printed Shell-Fed Hollow Fiber Membrane Modules

This presentation was given at the 2024 AIChE Annual Meeting, San Diego, CA, October 27-31, 2024. The presentation details a method for the efficient fabrication and approximation of membrane performance, developed utilizing 3D printed experimental modules for small hollow fiber modules containing multiple fibers for experimental and simulation comparisons.

Tran, Thien↗
DOE OSTI2026

Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)

With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Experimental search for two-hard-photon exchange in elastic ep experiments

A remarkable change of paradigm was precipitated by the results, obtained in the last 12 years, of new measurements of the proton form factor ratio; the two form factors, G{sub Ep} and G{sub Mp}, are not in a constant ratio, as had been concluded from previous cross section experiments, and would be the case if charge and magnetization spatial distributions were the same. Rather, as the series of polarization measurements at JLab shows, the ratio {mu}{sub p}G{sub Ep}/G{sub Mp} decreases smoothly from 1 at Q{sup 2} = 0, to about 0.15 at Q{sup 2} = 8.5 GeV{sup 2}, with Q{sup 2} the negative of the four-momentum transfer squared. The interesting question is then: how can the results using two methods both related through the Born approximation, be found to lead to a different form factor ratio? The short answer is that cross sections require large radiative corrections, which tend to mask G{sub Ep} for increasing Q{sup 2}, whereas recoil polarization experiments measure the ratio of two components of the recoil polarization, which tends to cancel the effect of radiative corrections. Radiative corrections to the cross section of ep scattering have a long history. They may just not be accurate enough when the ratio G{sub Ep}/G{sub Mp} {approx} 0.05 and {tau} = Q{sup 2}/4m{sub p}{sup 2} {approx} 2.5, as is the case for the largest Q{sup 2} for which we have double-polarization data, 8.5 GeV{sup 2}. For this Q{sup 2} and with the Born cross section given by d{sigma} {approx} G{sub Ep}{sup 2} + ({tau}/{var_epsilon})G{sub Mp}{sup 2}, with {var_epsilon} the kinematic factor, the contribution to the cross section of G{sub Ep} becomes smaller than 0.1%, i.e. non-measurable in cross section experiments. The other hypothesis, is that the radiative corrections are incomplete, and that the exchange of two hard photons is the source of the discrepancy; the idea has been pursued in numerous works, but to this day there is no direct, experimental evidence that two-hard-photons exchange is the major source of the discrepancy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Update on Establishing the Feasibility of Lead Slowing Down Spectroscopy for Direct Measurement of Plutonium in Used Fuel

Developing a method for the accurate, direct, and independent assay of the fissile isotopes in bulk materials (such as used fuel) of next-generation domestic nuclear fuel cycles is a goal of the Office of Nuclear Energy, Fuel Cycle R&D, Material Protection and Control Technology (MPACT) Campaign. To meet this goal, MPACT supports a multi-institutional collaboration to address the feasibility of Lead Slowing Down Spectroscopy (LSDS) as an active, nondestructive assay method. LSDS has the potential to provide independent, direct measurement of Pu and U isotopic masses in used fuel with an uncertainty considerably lower than today’s confirmatory assay methods, for which typical uncertainties are approximately 10%. LSDS techniques are sensitive to the fission resonances in the energy range of ~0.1-1000 eV, enabling their use to determine the mass content of the fissile isotopes in used fuel. This paper will present an update with regard to applying LSDS for used fuel assay and the development of algorithms to extract fissile isotopic masses from the used fuel.

Lead Slowing Down Spectroscopy, Used Fuel, Spent F↗
DOE OSTI2014

New Resolved Resonance Region Evaluation for 63Cu and 65Cu for Nuclear Criticality Safety Program

A new resolved resonance region evaluation of 63Cu and 65Cu was done in the energy region from 10-5 eV to 99.5 keV. The R-Matrix SAMMY method using the Reich-Moore approximation was used to create a new set of consistent resonance parameters. The new evaluation was based on three experimental transmission data sets; two measured at ORELA and one from MITR, and two radiative capture experimental data sets from GELINA. A total of 141 new resonances were identied for 63Cu and 117 for 65Cu. The corresponding set of external resonances for each isotope was based on the identied resonances above 99.5 keV from the ORELA transmission data. The negative external levels (bound levels) were determined to match the dierential thermal cross section measured at the MITR. Double dierential elastic scattering cross sections were calculated from the new set of resonance parameters. Benchmarking calculations were carried out on a set of ICSBEP benchmarks. This work is in support of the DOE Nuclear Criticality Safety Program.

Sobes, Vladimir↗
DOE OSTI2014

Computing Eigen-Emittances from Tracking Data

In a strongly nonlinear system the particle distribution in the phase space may develop long tails which contribution to the covariance (sigma) matrix should be suppressed for a correct estimate of the beam emittance. A method is offered based on Gaussian approximation of the original particle distribution in the phase space (Klimontovich distribution) which leads to an equation for the sigma matrix which provides efficient suppression of the tails and cannot be obtained by introducing weights. This equation is easily solved by iterations in the multi-dimensional case. It is also shown how the eigen-emittances and coupled optics functions can be retrieved from the sigma matrix in a strongly coupled system. Finally, the developed algorithm is applied to 6D ionization cooling of muons in HFOFO channel.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Magnetic properties of CrFeCoNi based high entropy alloys

Monte Carlo simulations are performed on three high entropy alloys: Cr0.25Fe0.25Co0.25Ni0.25, Cr0.2Fe0.2Co0.2Ni0.2Pd0.2, and Cr0.2Mn0.2Fe0.2Co0.2Ni0.2, with exchange interactions extracted from The ab initio Korringa-Kohn-Rostoker method combined with the coherent potential approximation calculations. Using finite size scaling analyses, we estimate the magnetic phase transition temperature for the four component alloy to be 108(2) K, and although the individual critical exponents are different from 3D Heisenberg universality class, the reduced exponent follows Suzuki weak universality. With the additional Palladium component, the transition temperature elevates to about 200 K. In contrast, we find no magnetic order for the five component alloy with Manganese at any finite temperatures.

Yin, Junqi↗