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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Uncoupling Electrokinetic Flow Solutions

The continuum-scale electrokinetic porous-media flow and excess charge redistribution equations are uncoupled using eigenvalue decomposition. The uncoupling results in a pair of independent diffusion equations for “intermediate” potentials subject to modified material properties and boundary conditions. The fluid pressure and electrostatic potential are then found by recombining the solutions to the two intermediate uncoupled problems in a matrix-vector multiplication. Expressions for the material properties or source terms in the intermediate uncoupled problem may require extended precision or careful rewriting to avoid numerical cancellation, but the solutions themselves can typically be computed in double precision. The approach works with analytical or gridded numerical solutions and is illustrated through two examples. The solution for flow to a pumping well is manipulated to predict streaming potential and electroosmosis, and a periodic one-dimensional analytical solution is derived and used to predict electroosmosis and streaming potential in a laboratory flow cell subjected to low frequency alternating current and pressure excitation. The examples illustrate the utility of the eigenvalue decoupling approach, repurposing existing analytical solutions or numerical models and leveraging solutions that are simpler to derive for coupled physics.

58 GEOSCIENCES↗
DOE OSTI2026

Modeling the influence of the solid electrolyte interphase on the sand’s time and dendrite formation on lithium metal electrodes

Lithium metal is a sought after battery material for its high energy density due to the low electrochemical potential and density. However, lithium metal is also highly reactive, which results in a strong propensity for dendrite formation. The Sand’s time has previously been used to predict the time of dendrite initiation on metals that do not form a solid-electrolyte interphase (SEI), but it has been shown that the Sand’s time is not accurate for lithium electrodes when using transport parameters associated with the electrolyte. Thus, we built a numerical model to simulate lithium ion transport through a growing SEI to predict the Sand’s time. The numerical model is shown to be more accurate than previous analytical solutions, especially for low current densities. We then analyze the sensitivity of the Sand’s time to different SEI properties and the chemical potential gradients present in the SEI, driving lithium transport. The results showed that high lithium concentration has a greater impact at high current density, while fast diffusivity is more important at low current density. Lastly, we modeled the influence of surface roughness on the plating evolution and chemical potential gradients when an SEI is present in comparison to the electrolyte. As a result, we demonstrate that the SEI plays a critical role in lithium electrode stability, and that improved characterization techniques are needed to better understand transport through the SEI and increase lithium metal utilization in energy storage devices.

Chemistry↗
DOE OSTI2014

Average structure and local configuration of excess oxygen in UO2+x

Determination of the local configuration of interacting defects in a crystalline, periodic solid is problematic because defects typically do not have a long-range periodicity. Uranium dioxide, the primary fuel for fission reactors, exists in hyperstoichiometric form, UO2+x. Those excess oxygen atoms occur as interstitial defects, and these defects are not random but rather partially ordered. The widely-accepted model to date, the Willis cluster based on neutron diffraction, cannot be reconciled with the first-principles molecular dynamics simulations present here. We demonstrate that the Willis cluster is a fair representation of the numerical ratio of different interstitial O atoms; however, the model does not represent the actual local configuration. The simulations show that the average structure of UO2+x involves a combination of defect structures including split di-interstitial, di-interstitial, mono-interstitial, and the Willis cluster, and the latter is a transition state that provides for the fast diffusion of the defect cluster. The results provide new insights in differentiating the average structure from the local configuration of defects in a solid and the transport properties of UO2+x.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Dynamic colloidal assembly pathways via low dimensional models

Here we construct a low-dimensional Smoluchowski model for electric field mediated colloidal crystallization using Brownian dynamic simulations, which were previously matched to experiments. Diffusion mapping is used to infer dimensionality and confirm the use of two order parameters, one for degree of condensation and one for global crystallinity. Free energy and diffusivity landscapes are obtained as the coefficients of a low-dimensional Smoluchowski equation to capture the thermodynamics and kinetics of microstructure evolution. The resulting low-dimensional model quantitatively captures the dynamics of different assembly pathways between fluid, polycrystal, and single crystals states, in agreement with the full N-dimensional data as characterized by first passage time distributions. Numerical solution of the low-dimensional Smoluchowski equation reveals statistical properties of the dynamic evolution of states vs. applied field amplitude and system size. The low-dimensional Smoluchowski equation and associated landscapes calculated here can serve as models for predictive control of electric field mediated assembly of colloidal ensembles into two-dimensional crystalline objects.

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

Striations in moderate pressure dc driven nitrogen glow discharge

Plasma stratification has been studied for more than a century. Despite the many experimental studies reported on this topic, theoretical analyses and numerical modeling of this phenomenon have been mostly limited to rare gases. In this work, a one-dimensional fluid model with detailed kinetics of electrons and vibrationally excited molecules is employed to simulate moderate-pressure (i.e. a few Torrs) dc discharge in nitrogen in a 15.5 cm long tube of radius 0.55 cm. The model also considers ambipolar diffusion to account for the radial loss of ions and electrons to the wall. The proposed model predicts self-excited standing striations in nitrogen for a range of discharge currents. The impact of electron transport parameters and reaction rates obtained from a solution of local two-term and a multi-term Boltzmann equation on the predictions are assessed. In-depth kinetic analysis indicates that the striations result from the undulations in electron temperature caused due to the interaction between ionization and vibrational reactions. Furthermore, the vibrationally excited molecules associated with the lower energy levels are found to influence nitrogen plasma stratification and the striation pattern strongly. A balance between ionization processes and electron energy transport allows the formation of the observed standing striations. Simulations were conducted for a range of discharge current densities from ~0.018 to 0.080 mA cm –2 , for an operating pressure of 0.7 Torr. Parametric studies show that the striation length decreases with increasing discharge current. Furthermore, the predictions from the model are compared against experimental measurements and are found to agree favorably.

42 ENGINEERING↗
DOE OSTI2019

thornado-transport: IMEX schemes for two-moment neutrino transport respecting Fermi-Dirac statistics

We develop implicit-explicit (IMEX) schemes for neutrino transport in a background material in the context of a two-moment model that evolves the angular moments of a neutrino phase-space distribution function. Considering the upper and lower bounds that are introduced by Pauli's exclusion principle on the moments, an algebraic moment closure based on Fermi-Dirac statistics and a convex-invariant time integrator both are demanded. A finite-volume/first-order discontinuous Galerkin(DG) method is used to illustrate how an algebraic moment closure based on Fermi-Dirac statistics is needed to satisfy the bounds. Several algebraic closures are compared with these bounds in mind, and the Cernohorsky and Bludman closure, which satisfies the bounds, is chosen for our IMEX schemes. For the convex-invariant time integrator, two IMEX schemes named PD-ARS have been proposed. PD-ARS denotes a convex-invariant IMEX Runge-Kutta scheme that is high-order accurate in the streaming limit, and works well in the diffusion limit. Our two PD-ARS schemes use second-and third-order, explicit, strong-stability-preserving Runge-Kutta methods as their explicit part, respectively, and therefore are second-and third-order accurate in the streaming limit, respectively. The accuracy and convex-invariance of our PD-ARS schemes are demonstrated in the numerical tests with a third-order DG method for spatial discretization and a simple Lax-Friedrichs flux. The method has been implemented in our high-order neutrino-radiation hydrodynamics (thornado) toolkit. We show preliminary results employing tabulated neutrino opacities.

Chu, Ran↗
DOE OSTI2016

Numerical investigation of electromagnetic pulse welded interfaces between dissimilar metals

The quality of an electromagnetic pulse weld is strongly affected by a variety of interacting physical phenomena including large plastic deformation, materials mixing, localised heating and rapid cooling, and possible localised melting and interfacial cracks and void. In the present study, a thermomechanically coupled dynamic model has been developed to quantitatively resolve the high speed impact joining interface characteristics as well as the process induced interface temperature evolution, defect formation and possible microstructural composition variations. Reasonably good agreement has been obtained between the predicted results and the experimental measurements in terms of interfacial morphology characteristics. The modelling framework is expected to provide further understanding of the hierarchical interfacial features of the non-equilibrium material joining process and the weld formation mechanisms.

Xu, W.↗
DOE OSTI2018

Numerical study of multiscale compaction-initiated detonation

A multiscale model of heterogeneous condensed-phase explosives is examined computationally to determine the course of transient events following the application of a piston-driven stimulus. The model is a modified version of that introduced by Gonthier (Combust Sci Technol 175(9):1679–1709, 2003. https://doi.org/10.1080/00102200302373) in which the explosive is treated as a porous, compacting medium at the macro-scale and a collection of closely packed spherical grains capable of undergoing reaction and diffusive heat transfer at the meso-scale. A separate continuum description is ascribed to each scale, and the two scales are coupled together in an energetically consistent manner. Following piston-induced compaction, localized energy deposition at the sites of intergranular contact creates hot spots where reaction begins preferentially. Reaction progress at the macro-scale is determined by the spatial average of that at the grain scale. A parametric study shows that combustion at the macro-scale produces an unsteady detonation with a cyclical character, in which the lead shock loses strength and is overtaken by a stronger secondary shock generated in the partially reacted material behind it. Finally, the secondary shock in turn becomes the new lead shock and the process repeats itself.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Numerical Study of PAHs and Soot Emissions from Gasoline–Methanol, Gasoline–Ethanol, and Gasoline– n -Butanol Blend Surrogates

Soot formation is an intricate phenomenon, and soot propensity of a fuel is interwoven with the fuel composition, physical and chemical properties, and combustion environment. Here, the present study examines the hypothesis that in addition to the chemical composition of the fuel, the sooting nature of the fuel is closely coupled with its chemical property known as octane sensitivity (S). With this motivation, the present study numerically investigates the effects of gasoline surrogate composition and its property, octane sensitivity (S), on polycyclic aromatic hydrocarbons (PAHs) and soot emissions. Four-component toluene primary reference fuel (TPRF)–alcohol blends, comprising iso-octane, n-heptane, toluene, and one of the three different alcohols- methanol, ethanol, and n-butanol, are used as gasoline surrogates. A total of 320 TPRF–alcohol mixtures, with S in the range of 1–10, are examined under laminar counterflow diffusion flame conditions. A detailed chemical mechanism coupled with a comprehensive soot model, which includes reactions for soot inception, surface growth, PAH condensation, and oxidation, is adopted. The analysis indicates that the toluene content in the fuel mixture has a prominent effect, while the alcohol content and octane sensitivity of the fuel have a weak correlation with the PAHs and soot. Thus, it is not clear if any of these three variables, namely, toluene content in the fuel, alcohol content in the fuel, and S, are individually sufficient to characterize the PAHs and soot across various blends. For this reason, a new variable (X CHO ) based on the elemental composition of the fuel mixture is identified and it is shown that X CHO along with S of the fuel characterize soot emissions satisfactorily. Further, a reaction path analysis indicates that the efficacy of alcohols in reducing soot emissions follows the order: methanol > ethanol > n-butanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Effects of composition and crystallographic ordering on the ferromagnetic transition in Ni–Co–Mn–In magnetic shape memory alloys

In the present study, the effects of composition and the level of crystallographic ordering were studied in Ni 45 Co 5 Mn 50-X In X magnetic shape memory alloys with X = 13.55, 13.71 and 13.92, in order to reveal the relationship between the Curie temperature (T C ) of the austenite phase and the degree of L2 1 ordering. Various samples were prepared using secondary heat treatments at different temperatures below the order-disorder transition temperature and for different durations, after solution heat treatment, in order to control the degree of ordering. T C s were determined using calorimetric and magnetometry measurements. The relationship between the T C and the degree of order was used to predict the evolution of the order during selected heat treatments. It was shown that the T C of austenite exhibits a monotonous non-linear dependence on the fraction of the L2 1 phase. This relationship was corroborated via ab initio numerical calculations within a mean field approximation. Dependence of the crystallographic order parameter on temperature and duration of secondary heat treatments showed that ordering kinetics is fast, the total degree of order depends only on the annealing temperature and cooling rate for long enough treatments, and maximum achievable degree of order is limited by the low thermal energy available for atomic diffusion at low temperatures. Lastly, small changes in composition were observed to have a significant impact on martensitic transformation temperatures, and a significant but smaller effect on the ferromagnetic transition in these systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Flame acceleration and transition to detonation in a pre-/main-chamber combustion system

Numerical simulations are performed to study the mechanism of deflagration to detonation transition (DDT) in a pre-/main-chamber combustion system with a stoichiometric ethylene–oxygen mixture. A Godunov algorithm, fifth-order in space, and third-order in time, is used to solve the fully compressible Navier–Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The two-dimensional simulation shows that a laminar flame grows in the pre-chamber and then develops into a jet flame as it passes through the orifice. A strong shock forms immediately ahead of the flame, reflecting off the walls and interacting with the flame front. The shock–flame interactions are crucial for the development of flame instabilities, which trigger the subsequent flame development. The DDT arises due to a shock-focusing mechanism, where multiple shocks collide at the flame front. A chemical explosive mode analysis (CEMA) criterion is developed to study the DDT ignition mode. Preliminary one-dimensional computations for a laminar propagating flame, a fast flame deflagration, and a Chapman–Jouguet detonation are conducted to demonstrate the validity of CEMA on the chemical-diffusive model, as well as to determine the proper conditioning value for CEMA diagnostic. The two-dimensional analysis with CEMA indicates that the DDT initiated by the shock-focusing mechanism can form a strong thermal expansion region at the flame front that features large positive eigenvalues for the chemical explosive mode and dominance of the local autoignition mode. Thus, the CEMA criterion proposed in this study provides a robust diagnostic for identifying autoignition-supported DDT, of which the emergence of excessive local autoignition mode is found to be a precursor. The effect of grid size, initial temperature, and orifice size are then evaluated, and results show that although the close-chamber DDT is highly stochastic, the detonation initiation mechanism remains robust.

42 ENGINEERING↗
DOE OSTI2025

Single-Crystal Diffuse Neutron Scattering Study of the Dipole-Octupole Quantum Spin-Ice Candidate Ce 2⁢ Zr 2 ⁢O 7 : No Apparent Octupolar Correlations Above 𝑇 = 0.05 K

The insulating magnetic pyrochlore Ce 2 ⁢Zr 2 ⁢O 7 has gained attention as a quantum spin-ice candidate with dipole-octupole character that arises from the crystal-electric-field ground-state doublet for the Ce 3+ Kramers ion. This dipole-octupole character permits both spin-ice phases based on magnetic dipoles and those based on more-exotic octupoles. This work reports low-temperature neutron diffraction measurements on single-crystal Ce 2 ⁢Zr 2⁢ O 7 with 𝑄 coverage both at low 𝑄, where the magnetic form factor for dipoles is near maximal, and at high 𝑄, covering the region where the magnetic form factor for Ce 3+ octupoles is near maximal. This study was motivated by recent powder neutron diffraction studies of other Ce-based dipole-octupole pyrochlores, Ce 2 ⁢Sn 2 ⁢O 7 and Ce 2 ⁢Hf 2 ⁢O 7 , which each showed temperature-dependent diffuse diffraction at high 𝑄, interpreted as arising from octupolar correlations. Our measurements use an optimized single-crystal diffuse scattering instrument that allows us to screen against strong Bragg scattering from Ce 2 ⁢Zr 2 ⁢O 7 . The temperature-difference neutron diffraction reveals a low-𝑄 peak consistent with dipolar spin-ice correlations reported in previous work, and an alternation between positive and negative net intensity at higher 𝑄. These features are consistent with our numerical-linked-cluster calculations using pseudospin interaction parameters previously reported for Ce 2 ⁢Zr 2⁢ O 7 , Ce 2 ⁢Sn 2 ⁢O 7 , and Ce 2 ⁢Hf 2 ⁢O 7 . Importantly, neither the measured data nor any of the NLC calculations show evidence for increased scattering at high 𝑄 resulting from octupolar correlations. We conclude that at the lowest attainable temperature for our measurements (𝑇 = 0.05 K), scattering from octupolar correlations in Ce 2 ⁢Zr 2 ⁢O 7 is not present in the neutron diffraction signal on the level of our observation threshold of around 0.1% of the low-𝑄 dipole scattering. We compare these results to those obtained earlier on powder Ce 2 ⁢Sn 2 ⁢O 7 and Ce 2⁢ Hf 2⁢ O 7 , and to low-energy inelastic neutron scattering from single-crystal Ce 2 ⁢Zr 2 ⁢O 7 .

36 MATERIALS SCIENCE↗
DOE OSTI2016

HEATING OF THE PARTIALLY IONIZED SOLAR CHROMOSPHERE BY WAVES IN MAGNETIC STRUCTURES

In this paper, we show a “proof of concept” of the heating mechanism of the solar chromosphere due to wave dissipation caused by the effects of partial ionization. Numerical modeling of non-linear wave propagation in a magnetic flux tube, embedded in the solar atmosphere, is performed by solving a system of single-fluid quasi-MHD equations, which take into account the ambipolar term from the generalized Ohm’s law. It is shown that perturbations caused by magnetic waves can be effectively dissipated due to ambipolar diffusion. The energy input by this mechanism is continuous and shown to be more efficient than dissipation of static currents, ultimately leading to chromospheric temperature increase in magnetic structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

This article addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) A Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Numerical prediction of fiber orientation in injection-molded short-fiber/thermoplastic composite parts with experimental validation

Numerical prediction of the fiber orientation in the short-glass fiber (GF) reinforced polyamide 6 (PA6) composites with the fiber weight concentration of 30%, 50%, and 70% manufactured by the injection molding process is presented. And the fiber orientation was also directly observed and measured through X-ray computed tomography. During the injection molding process of the short-fiber/thermoplastic composite, the fiber orientation is produced by the flow states and the fiber-fiber interaction. Folgar and Tucker equation is the well known for modeling the fiber orientation in a concentrated suspension. They included into Jeffrey’s equation a diffusive type of term by introducing a phenomenological coefficient to account for the fiber-fiber interaction. Our developed model for the fiber-fiber interaction was proposed by modifying the rotary diffusion term of the Folgar-Tucker equation. This model was presented in a conference paper of the 29{sup th} International Conference of the Polymer Processing Society published by AIP conference proceeding. For modeling fiber interaction, the fiber dynamic simulation was introduced in order to obtain a global fiber interaction coefficient, which is sum function of the fiber concentration, aspect ratio, and angular velocity. The fiber orientation is predicted by using the proposed fiber interaction model incorporated into a computer aided engineering simulation package C-Mold. An experimental program has been carried out in which the fiber orientation distribution has been measured in 100 x 100 x 2 mm injection-molded plate and 100 x 80 x 2 mm injection-molded weld by analyzed with a high resolution 3D X-ray computed tomography system XVA-160α, and calculated by X-ray computed tomography imaging. The numerical prediction shows a good agreement with experimental validation. And the complex fiber orientation in the injection-molded weld was investigated.

42 ENGINEERING↗
DOE OSTI2026

Deep learning for time series forecasting: a survey of recent advances

Time series forecasting plays a critical role in numerous real-world applications, such as finance, healthcare, transportation, and scientific computing. In recent years, deep learning has become a powerful tool for modeling complex temporal patterns and improving forecasting accuracy. This survey provides an overview of recent deep learning approaches for time series forecasting, involving various architectures including RNNs, CNNs, GNNs, transformers, large language models, MLP-based models, and diffusion models. We first identify key challenges in the field, such as temporal dependency, efficiency, and cross-variable dependency, which drive the development of forecasting techniques. Then, the general advantages and limitations of each architecture are discussed to contextualize their adaptation in time series forecasting. Furthermore, we highlight promising design trends like multi-scale modeling, decomposition, and frequency-domain techniques, which are shaping the future of the field. This paper serves as a compact reference for researchers and practitioners seeking to understand the current landscape and future trajectory of deep learning in time series forecasting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Parallelized POD-based suboptimal economic model predictive control of a state-constrained Boussinesq approximation

Motivated by an energy efficient building application, we want to optimize a quadratic cost functional subject to the Boussinesq approximation of the Navier-Stokes equations and to bilateral state and control constraints. Since the computation of such an optimal solution is numerically costly, we design an efficient strategy to compute a sub-optimal (but applicationally acceptable) solution with significantly reduced computational effort. We employ an economic Model Predictive Control (MPC) strategy to obtain a feedback control. The MPC sub-problems are based on a linear-quadratic optimal control problem subjected to mixed control and state constraints and a convection-diffusion equation, reduced with proper orthogonal decomposition. Finally, to solve each sub-problem, we apply a primal-dual active set strategy. The method can be fully parallelized, which enables the solution of large problems with real-world parameters.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Partitioned coupling strategies for multi-physically coupled radiative heat transfer problems

This article aims to propose new aspects concerning a partitioned solution strategy for multi-physically coupled fields including the physics of thermal radiation. Particularly, we focus on the partitioned treatment of electro–thermo-mechanical problems with an additional fourth thermal radiation field. One of the main goals is to take advantage of the flexibility of the partitioned approach to enable combinations of different simulation software and solvers. Within the frame of this article, we limit ourselves to the case of nonlinear thermoelasticity at finite strains, using temperature-dependent material parameters. For the thermal radiation field, diffuse radiating surfaces and gray participating media are assumed. Moreover, we present a robust and fast partitioned coupling strategy for the fourth field problem. Stability and efficiency of the implicit coupling algorithm are improved drawing on several methods to stabilize and to accelerate the convergence. To conclude and to review the effectiveness and the advantages of the additional thermal radiation field several numerical examples are considered to study the proposed algorithm. In particular we focus on an industrial application, namely the electro–thermo-mechanical modeling of the field-assisted sintering technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗