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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Degradation and Modeling of Large-Format Commercial Lithium-Ion Cells as a Function of Chemistry, Design, and Aging Conditions

Demand for large-format (>10 Ah) lithium-ion batteries has increased substantially in recent years, due to the growth of both electric vehicle and stationary energy storage markets. The economics of these applications is sensitive to the lifetime of the batteries, and end-of-life can either be due to energy or power limitations. Despite this, there is little information from cell manufacturers on the sensitivity of cell degradation to environmental conditions or battery use. This work reports accelerated aging test data from four commercial large-format lithium-ion batteries from three manufacturers, with varying design (thickness, casings, ...), chemistry (lithium-iron-phosphate (LFP) or lithium-nickel-manganese-cobalt-oxide positive electrodes (NMC), with graphite (Gr) negative electrodes), and capacity (50 to 250 Amp hours). The tested LFP|Gr cell is found to be relatively insensitive to cycling conditions like temperature or voltage window, while NMC|Gr cells have varying sensitivity. Degradation trends are further investigated by training predictive models: simple polynomial trend lines, a semi-empirical reduced-order model, and an empirical reduced-order model identified using machine-learning based on symbolic regression. Calendar and cycle life are simulated over a variety of conditions to directly compare the various batteries. Cell size and thickness are found to substantially impact sensitivity to temperature during cycle aging, while electrode chemistry impacts depth-of-discharge sensitivity. Real-world battery lifetime is evaluated by simulating residential energy storage and commercial frequency containment reserve systems in several U.S. climate regions. Predicted lifetime across cell types varies from 7 years to 20+ years, though all cells are predicted to have at least 10 year life in certain conditions.

battery lifetime↗
DOE OSTI2026

Parametric reduced order models for graded lattice structures

Graded lattice structures, characterized by smoothly varying mechanical properties, hold significant promise for optimizing material distribution in advanced engineering applications. However, accurately modeling these structures poses substantial computational challenges due to the continuous geometric variations within their unit cells. Here, to address these challenges, this paper introduces a novel Efficient Reduced Order Model (EROM) that integrates the Matrix Discrete Empirical Interpolation Method (MDEIM) and Discrete Empirical Interpolation Method (DEIM) with polynomial regression to efficiently manage geometric parametrization in lattice structures. Unlike traditional reduced order models (ROMs) that require extensive precomputed libraries for each geometric configuration, our approach enables continuous geometric variations through a flexible algebraic formulation, significantly reducing computational costs while preserving high accuracy. The method constructs projection matrices for individual unit cells that can be efficiently assembled into global systems, leveraging the repetitive nature of lattice structures. Numerical studies demonstrate that our EROM achieves displacement errors below 1% and von Mises stress prediction errors below 4%, coupled with computational speedups exceeding two orders of magnitude compared to full-order simulations. The proposed method's modularity and scalability make it particularly suitable for design optimization and real-time simulation of functionally graded lattice structures, with applications spanning aerospace to biomedical engineering.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Stable isotope equilibria in the dihydrogen-water-methane-ethane-propane system. Part 2: Experimental determination of hydrogen isotopic equilibrium for ethane-H2 from 30 to 200 °C and propane-H2 from 75 to 200 °C

The stable isotopic compositions of light n-alkanes, including methane, ethane, and propane, are often used to identify the sources and thermal maturity of natural gas samples. Though stable isotopic compositions of these molecules are commonly assumed to be controlled by kinetic isotope effects, recent studies have proposed both carbon and hydrogen isotopic equilibrium may also occur in some samples. Assessing whether samples are in isotopic equilibrium requires knowledge of light alkane equilibrium fractionation factors over geologically relevant temperatures for formation and storage (up to ∼300 °C). In this study, we report experimental results of hydrogen isotopic equilibrium between ethane and H2 from 30 to 200 °C and propane and H2 from 75 to 200 °C. We compare these results with high-level theoretical calculations and provide a preferred polynomial fit to describe equilibrium fractionation factors. Comparison of these fractionation factors with a compilation of ∼500 compiled environmental gas samples supports the proposal that many (∼50%) of these natural gas samples exhibit hydrogen isotopic compositions consistent with having formed in or attained methane-ethane-propane hydrogen isotopic equilibrium over geologically relevant temperatures for formation and storage (50–300 °C).

Turner, Andrew C↗
DOE OSTI2021

Alluvial fan morphology: A self-similar free boundary problem description

In this work, we examine approximate geometrically self-similar solutions to a parabolic free boundary value problem applied to alluvial fan surface morphology and growth. Alluvial fans are fan- or cone-shaped sedimentary deposits caused by the rapid deposition of sediment from a canyon discharging onto a flatter plain. Longitudinal, topographic profiles of fans can be readily described by a seemingly time independent dimensionless profile (DeChant et al., 1999). However, because an alluvial fan can be expected to grow over time, it is clear that this “steady” profile is certainly time dependent and can be described using a space-time self-similar solution. In an experimental and theory-based study, Guerit et al. (2014) developed a self-similar (or as they describe it a self-affine) linear solution based upon an approximate first order small parameter expansion solution for a 1-d homogeneous nonlinear diffusion equation. Direct substitution of this result into a linear diffusion equation suggests that this first order expression may not fully satisfy the associated governing equation. In contrast, we develop a more complete solution based upon a modeled approximation for the axi-symmetric formulation such that the associated temporal behavior is consistent with a 1/3 time power-law as described by Reitz and Jerolmack (2014). The resulting expression is an exact solution to a linear heat equation. Furthermore, we emphasize that a small parameter is not inherent to the resulting profile result and is not included in our model development. Though developed using rather different approaches, the formal solution developed here is in good agreement with the simple polynomial described by DeChant et al. (1999) suggesting that this self-similar solution is a suitable time dependent representation of alluvial fan longitudinal profile form and improves on earlier work.

58 GEOSCIENCES↗
DOE OSTI2020

Optimized recursion relation for the computation of partition functions in the superconfiguration approach

Partition functions of a canonical ensemble of non-interacting bound electrons are a key ingredient of the super-transition-array approach to the computation of radiative opacity. A few years ago, we published a robust and stable recursion relation for the calculation of such partition functions. In this work, we propose an optimization of the latter method and explain how to implement it in practice. The formalism relies on the evaluation of elementary symmetric polynomials, which opens the way to further improvements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Continuous-time look-ahead flexible ramp scheduling in real-time operation

This paper develops a novel continuous-time look-ahead optimization model for co-optimizing balancing energy and flexible ramp products in real-time power systems operation. In addition, a continuous-time day-ahead operation model is developed to commit and schedule an adequate subset of generating units for providing balancing energy and ramping requirements in real-time operation. The up and down flexible ramp products are defined as continuous-time decision trajectories that continuously supply the real-time up and down ramping requirements of the system. The deliverability of flexible ramp products is secured through reserving the respective power requirements in generation capacity constraints of generating units. A function space solution method is proposed to reduce the dimensionality of day-ahead and real-time models through projecting them into finite-dimensional function spaces spanned by Bernstein polynomials, where the real-time operation decisions are modeled with a higher accuracy level than day-ahead decisions. Simulations are conducted on the IEEE-RTS system using CAISO load data, and the numerical results showcase the effectiveness of the proposed model in supplying the energy and flexible ramp requirements and avoiding ramping scarcity in the system, while reducing the operation costs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

High-Throughput Uniformity and Defect Monitoring in Low-Temperature Electrolysis Porous Transport Layers Using X-Ray Radiography

Effective quality control (QC) for manufacturing proton exchange membrane water electrolysis (PEMWE) components is critical to enabling widespread adoption of the technology for hydrogen generation. This study investigates X-ray radiography as a novel, high-throughput, potentially in-line QC technique for detecting defects and assessing material property distributions in titanium-based porous transport layers (PTLs) which constitute a crucial component of low temperature PEMWE stacks. We obtain radiographs of a set of fifteen PTLs and model their absorbance of the broadband radiation as a second-order polynomial to account for the non-monoenergetic radiation source used in this study. The resulting model serves as a basis for predicting the areal density and porosity distributions of the PTLs. We find radiography successful in detecting multiple instances of defects, including holes/depressions, cracks, and excess material on the surface or in the pores of the material, demonstrating its potential as a robust in-line QC tool for PTL manufacturing.

08 HYDROGEN↗
DOE OSTI2022

Large-eddy simulation of non-vaporizing sprays using the spectral-element method

Predictive simulations of high-pressure sprays require accurate representation of the turbulent gaseous flow field generated by liquid jet. Typically, the accuracy that can be obtained with low-order numerical methods (e.g. finite volume, finite element) is limited by stability issues in fine grids and the order of convergence of the method. In this work, we resolve the turbulent flow field in an Eulerian manner using the high-order spectral element method, coupled with a Lagrangian parcels approach to model the atomizing liquid jet. Large eddy simulations of single-hole sprays under non-evaporative conditions were conducted and compared against experimental data from Margot et al. (2008) and Spray A data from the Engine Combustion Network. The sensitivity of liquid penetration and droplet sizes to different breakup model parameters was studied. The effect of different numerical parameters, such as polynomial order of the solution (grid resolution), on liquid penetration was also analyzed. The method achieved grid-independent results using p-refinement, achieving finer resolution (by a factor of x 1.7 - x 3.5) in the gas-phase solution than in state-of-the-art simulations using the finite-volume method. Here the results showed good agreement with experimental data, demonstrating the ability of the current method to accurately capture liquid penetration and the shape of the spray.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Exact solutions of burst pressure for thick-walled cylinders in power-law strain hardening steels

Exact solutions of burst pressure for defect-free, thick-walled cylindrical pressure vessels with capped ends are developed using the flow theory of plasticity in terms of the Tresca, von Mises, and Zhu-Leis yield criteria. The material is assumed to obey a power-law strain hardening rule, and the finite strain theory is adopted to describe large plastic deformation. On this basis, internal pressure is obtained as a complex polynomial function of effective strains on the inside and outside surfaces of the pressure vessel with the use of the Bernoulli numbers. At burst failure, the effective strains and stresses on the inside and outside surfaces are first determined, and then three flow solutions of burst pressure are obtained as a power series function of the diameter ratio (D o /D i ), strain hardening exponent (n), and ultimate tensile strength (UTS). The power series solution is confirmed to agree well with the exact flow solution of burst pressure in a closed-form for each yield criterion, and the results show that the von Mises flow solution is an upper bound prediction, the Tresca flow solution is a lower bound prediction, and the Zhu-Leis flow solution is an intermediate prediction of burst pressure. In conclusion, two sets of full-scale burst test data are then utilized to evaluate and validate the proposed flow solutions of burst pressure for both thin-walled pipes and thick-walled cylindrical pressure vessels.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-temperature stability and thermal expansion behavior of equi-atomic refractory multi-principal element alloys based on MoNbTi system for Gen IV reactor applications

The present study investigates the thermal stability and thermal expansion behavior of seven equi-atomic refractory multi-principal element alloys (MPEAs) based on the MoNbTi ternary system composed of low neutron absorption cross section elements. Through an integrated approach utilizing in-situ high-temperature X-ray diffraction (HT-XRD) in conjunction with differential scanning calorimetry (DSC), dilatometry and ageing heat treatment, the thermal stability of the MPEAs was comprehensively analyzed. In-situ HT-XRD experiment confirmed the stability of the room temperature phases up to 1000 °C with no peaks observed corresponding to additional phases in the HT-XRD patterns at 500, 800 and 1100 °C. DSC thermograms showed the absence of peaks up to 1000 °C, while peaks and valleys corresponding to exothermic and endothermic events were observed above 1000 °C. Coefficient of thermal expansion (CTE) derived from second order polynomial fitting of linear thermal expansion data from the dilatometry experiment showed linear increment up to 1000 °C for all the alloys except those containing Zr. The Cr containing alloys exhibited notably higher CTE values, particularly the Al containing alloy exhibited the highest value. Ageing heat treatment at 800 and 1000 °C for 96 h and subsequent microstructural analysis revealed significant precipitation of secondary phases in MoNbTiZr, MoNbTiZrV and MoNbTiCrAl. In conclusion, a substantial increase in hardness was observed in MoNbTiZr and MoNbTiCrAl due to secondary phase precipitation, while the other alloys maintained hardness values comparable to their as-cast and homogenized states.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Peridynamics and surrogate modeling of pressure-driven well stimulation

In this work we use the peridynamics theory of solid mechanics to simulate fracture in an annular rock domain subject to an in-situ stress and create surrogate models that predict the area of the resulting cracks. Peridynamics is a non-local formulation of continuum mechanics that naturally accommodates material discontinuities. Furthermore, unlike other fracture modeling techniques there is no need to provide information about the crack path. We utilize the peridynamics code Peridigm and take a two-stage approach to fracture modeling. First an implicit solve is performed to compute the in-situ stress state. We then execute an explicit solve where a pressure loading designed to emulate fluid-driven hydraulic fracture is applied at the borehole and transmitted to the pre-stressed rock. We present results from polynomial and single and multi-level Gaussian process surrogate models constructed from a sampling study of the peridynamics model. The surrogates predict crack area given a measure of the in-situ stress anisotropy and rise time and amplitude of the pressure loading. These surrogates take a minuscule fraction of peridynamics model's running time to evaluate and are a step towards enabling advanced optimization and uncertainty quantification workflows that require many model evaluations.

42 ENGINEERING↗
DOE OSTI2020

Time-step dependent force interpolation scheme for suppressing numerical Cherenkov instability in relativistic particle-in-cell simulations

The WT scheme, a piecewise polynomial force interpolation scheme with time-step dependency, is proposed in this paper for relativistic particle-in-cell (PIC) simulations. The WT scheme removes the lowest order numerical Cherenkov instability (NCI) growth rate for arbitrary time steps allowed by the Courant condition. While NCI from higher order resonances is still present, the numerical tests show that for smaller time steps, the numerical instability grows much slower than using the optimal time step found in previous studies. The WT scheme is efficient for improving the quality and flexibility of relativistic PIC simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Estimation of distributions via multilevel Monte Carlo with stratified sampling

We design and implement a novel algorithm for computing a multilevel Monte Carlo (MLMC) estimator of the joint cumulative distribution function (CDF) of a vector-valued quantity of interest in problems with random input parameters and initial conditions. Our approach combines MLMC with stratified sampling of the input sample space by replacing standard Monte Carlo at each level with stratified Monte Carlo initialized with proportionally allocated samples. We show that the resulting stratified MLMC (sMLMC) algorithm is more efficient than its standard MLMC counterpart due to the additional variance reduction provided by the stratification of the random parameter's domain, especially at the coarsest levels. Additional computational cost savings are obtained by smoothing the indicator function with a Gaussian kernel, which proves to be an efficient and robust alternative to recently developed polynomial-based techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Flow-driven spectral chaos (FSC) method for simulating long-time dynamics of arbitrary-order non-linear stochastic dynamical systems

Uncertainty quantification techniques such as the time-dependent generalized polynomial chaos (TD-gPC) use an adaptive orthogonal basis to better represent the stochastic part of the solution space (aka random function space) in time. However, because the random function space is constructed using tensor products, TD-gPC-based methods are known to suffer from the curse of dimensionality. Here, we introduce a new numerical method called the flow-driven spectral chaos (FSC) which overcomes this curse of dimensionality at the random-function-space level. The proposed method is not only computationally more efficient than existing TD-gPC-based methods but is also far more accurate. The FSC method uses the concept of enriched stochastic flow maps to track the evolution of a finite-dimensional random function space efficiently in time. To transfer the probability information from one random function space to another, two approaches are developed and studied herein. In the first approach, the probability information is transferred in the mean-square sense, whereas in the second approach the transfer is done exactly using a new theorem that was developed for this purpose. The FSC method can quantify uncertainties with high fidelity, especially for the long-time response of stochastic dynamical systems governed by ODEs of arbitrary order. Six representative numerical examples, including a nonlinear problem (the Van-der-Pol oscillator), are presented to demonstrate the performance of the FSC method and corroborate the claims of its superior numerical properties. Finally, a parametric, high-dimensional stochastic problem is used to demonstrate that when the FSC method is used in conjunction with Monte Carlo integration, the curse of dimensionality can be overcome altogether.

(nonlinear) stochastic dynamical systems↗
DOE OSTI2021

A Feynman-Kac based numerical method for the exit time probability of a class of transport problems

The exit time probability, which gives the likelihood that an initial condition leaves a prescribed region of the phase space of a dynamical system at, or before, a given time, is arguably one of the most natural and important transport problems. In this work, we present an accurate and efficient numerical method for computing this probability for systems described by non-autonomous (time-dependent) stochastic differential equations (SDEs) or their equivalent Fokker-Planck partial differential equations. The method is based on the direct approximation of the Feynman-Kac formula that establishes a link between the adjoint Fokker-Planck equation and the forward SDE. The Feynman-Kac formula is approximated using the Gauss-Hermite quadrature rules and piecewise cubic Hermite interpolating polynomials, and a GPU accelerated matrix representation is used to compute the entire time evolution of the exit time probability using a single pass of the algorithm. The method is unconditionally stable, exhibits second order convergence in space, first order convergence in time, and it is straightforward to parallelize. Applications are presented to the advection diffusion of a passive tracer in a fluid flow exhibiting chaotic advection, and to the runaway acceleration of electrons in a plasma in the presence of an electric field, collisions, and radiation damping. Benchmarks against analytical solutions as well as comparisons with explicit and implicit finite difference standard methods for the adjoint Fokker-Planck equation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Accurate numerical, integral methods for computing drift-kinetic Trubnikov-Rosenbluth potentials

A novel numerical method is employed to compute the integral form of the axi-symmetric Trubnikov-Rosenbluth potentials. Two methods for quadrature in pitch-angle are described and their convergence properties are studied. Careful attention is given to quadrature over a singular Green's function. Here it is shown that an infinite series representation of the Green's function can be used more efficiently than its closed form involving complete elliptic integrals. Then a collocation method in speed, with its associated quadrature scheme, is laid out and its convergence properties are studied. Using the proposed scheme, accurate low-order moments of the field collision operator are obtained using relatively few velocity space degrees of freedom. The scheme is showcased by solving for the equilibrium, axi-symmetric bootstrap current in tokamaks. A C 0 Gauss-Lobatto-Legendre finite element pitch-angle basis with vertex nodes at the trapped/passing boundary is shown, in the context of the integral methods used, to be much more efficient than the more common Legendre polynomial expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

An adaptive scalable fully implicit algorithm based on stabilized finite element for reduced visco-resistive MHD

The magnetohydrodynamics (MHD) equations are continuum models used in the study of a wide range of plasma physics systems, including the evolution of complex plasma dynamics in tokamak disruptions. However, efficient numerical solution methods for MHD are extremely challenging due to disparate time and length scales, strong hyperbolic phenomena, and nonlinearity. Additionally, therefore the development of scalable, implicit MHD algorithms and high-resolution adaptive mesh refinement strategies is of considerable importance. In this work, we develop a high-order stabilized finite-element algorithm for the reduced visco-resistive MHD equations based on the MFEM finite element library (mfem.org). The scheme is fully implicit, solved with the Jacobian-free Newton-Krylov (JFNK) method with a physics-based preconditioning strategy. Our preconditioning strategy is a generalization of the physics-based preconditioning methods in Chacón et al. (2002) to adaptive, stabilized finite elements. Algebraic multigrid methods are used to invert sub-block operators to achieve scalability. A parallel adaptive mesh refinement scheme with dynamic load-balancing is implemented to efficiently resolve the multi-scale spatial features of the system. Our implementation uses the MFEM framework, which provides arbitrary-order polynomials and flexible adaptive conforming and non-conforming meshes capabilities. Results demonstrate the accuracy, efficiency, and scalability of the implicit scheme in the presence of large scale disparity. The potential of the AMR approach is demonstrated on an island coalescence problem in the high Lundquist-number regime (≥ 10 7 ) with the successful resolution of plasmoid instabilities and thin current sheets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Spectral quadrature for the first principles study of crystal defects: Application to magnesium

In this work, we present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing non-local pseudopotentials, local reformulation of electrostatics, and truncation of the spatial Kohn-Sham Hamiltonian, and the Linear Scaling Spectral Quadrature method to solve for the pointwise electronic fields in real-space and the non-local component of the atomic force, we develop a parallel finite difference framework suitable for distributed memory computing architectures to simulate non-periodic systems embedded in a bulk environment. Choosing examples from magnesium-aluminum alloys, we first demonstrate the convergence of energies and forces with respect to spectral quadrature polynomial order, and the width of the spatially truncated Hamiltonian. Next, we demonstrate the parallel scaling of our framework, and show that the computation time and memory scale linearly with respect to the number of atoms. Next, we use the developed framework to simulate isolated point defects and their interactions in magnesium-aluminum alloys. Our findings conclude that the binding energies of divacancies, Al solute-vacancy and two Al solute atoms are anisotropic and are dependent on cell size. Furthermore, the binding is favorable in all three cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗