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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

An immersed boundary method for fluid–structure interaction with compressible multiphase flows

This paper presents a two-dimensional immersed boundary method for fluid–structure interaction with compressible multiphase flows involving large structure deformations. This method involves three important parts: flow solver, structure solver and fluid–structure interaction coupling. In the flow solver, the compressible multiphase Navier–Stokes equations for ideal gases are solved by a finite difference method based on a staggered Cartesian mesh, where a fifth-order accuracy Weighted Essentially Non-Oscillation (WENO) scheme is used to handle spatial discretization of the convective term, a fourth-order central difference scheme is employed to discretize the viscous term, the third-order TVD Runge–Kutta scheme is used to discretize the temporal term, and the level-set method is adopted to capture the multi-material interface. In this work, the structure considered is a geometrically non-linear beam which is solved by using a finite element method based on the absolute nodal coordinate formulation (ANCF). The fluid dynamics and the structure motion are coupled in a partitioned iterative manner with a feedback penalty immersed boundary method where the flow dynamics is defined on a fixed Lagrangian grid and the structure dynamics is described on a global coordinate. We perform several validation cases (including fluid over a cylinder, structure dynamics, flow induced vibration of a flexible plate, deformation of a flexible panel induced by shock waves in a shock tube, an inclined flexible plate in a hypersonic flow, and shock-induced collapse of a cylindrical helium cavity in the air), and compare the results with experimental and other numerical data. The present results agree well with the published data and the current experiment. Finally, we further demonstrate the versatility of the present method by applying it to a flexible plate interacting with multiphase flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Non-local model for surface tension in fluid-fluid simulations

We propose a non-local model for surface tension obtained in the form of an integral of a molecular-force-like function with support 3.5e added to the Navier-Stokes momentum conservation equation. We demonstrate analytically and numerically that with the non-local model interfaces with a radius of curvature larger than the support length behave macroscopically and microscopically, otherwise. For static droplets, the pressure difference Pe,in - Pe,out satisfies the Young-Laplace law for droplet radius greater than 3.5e and other- wise deviates from the Young-Laplace law. The latter indicates that the surface tension in the proposed model decreases with decreasing radius of curvature, which agrees with molecular dynamics and experimental studies of nanodroplets. Using the non-local model we perform numerical simulations of droplets under dynamic conditions, including a rising droplet, a droplet in shear flow, and two colliding droplets in shear flow, and compare results with a standard Navier-Stokes model subject to the Young-Laplace boundary condition at the fluid-fluid interface implemented via the Conservative Level Set (CLS) method. We find good agreement with existing numerical methods and analytical results for a rising macroscopic droplet and a droplet in a shear flow. For colliding droplets in shear flow, the non- local model converges (with respect to the grid size) to the correct behavior, including sliding, coalescence, and merging and breaking of two droplets depending on the capillary number. In contrast, we find that the results of the CLS model are highly grid-size dependent.

Howard, Amanda A.↗
DOE OSTI2024

A high-order Shifted Interface Method for Lagrangian shock hydrodynamics

Here, we present a new method for two-material Lagrangian hydrodynamics, which combines the Shifted Interface Method (SIM) with a high-order Finite Element Method. Our approach relies on an exact (or sharp) material interface representation, that is, it uses the precise location of the material interface. The interface is represented by the zero level-set of a continuous high-order finite element function that moves with the material velocity. This strategy allows to evolve curved material interfaces inside curved elements. By reformulating the original interface problem over a surrogate (approximate) interface, located in proximity of the true interface, the SIM avoids cut cells and the associated problematic issues regarding implementation, numerical stability, and matrix conditioning. Accuracy is maintained by modifying the original interface conditions using Taylor expansions. We demonstrate the performance of the proposed algorithms on established numerical benchmarks in one, two and three dimensions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Reactor physics characterization of triply periodic minimal surface-based nuclear fuel lattices

Triply periodic minimal surface (TPMS) lattices are receiving substantial attention in numerous engineering fields due to their impressive topology-driven physical characteristics. TPMS lattices are periodic structures of two distinct intertwined volume domains separated by an area-minimizing surface or wall. TPMS lattices have been observed in nature, such as biological membranes, skeletons, block copolymers, sea urchins, butterfly wings, and equipotential surfaces in crystals. Intriguingly, the topology of TPMS lattices can be easily parametrized via level-set equations and thus are heavily numerically and experimentally studied. Here, a significant research effort is currently applying TPMS lattices for heat exchangers and sinks. This paper extends TPMS lattice applications to nuclear reactor fuel designs, with a focus on identifying relevant TPMS geometric parameters controlling neutronics characteristics, such as reactivity, neutron spectrum, and heat removal properties. We found that fuel surface-area-to-volume ratios for TPMS lattices can be two orders of magnitude larger than current cylindrical fuel rods. Further, the selected TPMS lattice and its implicit equation, the unit cell pitch, wall thickness, and structure porosity are design parameters enabling neutronics optimization for both thermal and fast spectrum configurations, paving the way for exceptionally compact and dense nuclear core concepts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Effects of detailed geometry and real fluid thermodynamics on Spray G atomization

We present recent results toward the quantification of spray characteristics at engine conditions for an eight-hole counter-bored (stepped) GDI injector-Spray G in the ECN denomination. This computational study is characterized by two novel features: the detailed description of a real injector's internal surfaces via tomographic reconstruction; and a general equation of state that represents the thermodynamic properties of homogeneous liquid-vapor mixtures. The combined level-set moment-of-fluid approach, coupled to an embedded boundary formulation for moving solid walls, makes it possible to seamlessly connect the injector's internal flow to the spray. The Large Eddy Simulation (LES) discussed here presents evidence of partial hydraulic flipping and, during the closing transient, string cavitation. Results are validated by measurements of spray density profiles and droplet size distribution.

42 ENGINEERING↗
DOE OSTI2022

Calculating the grain boundary inclination of voxelated grain structures using a smoothing algorithm

We have developed a flexible method for calculating the grain boundary (GB) inclinations of voxelated grain structure data using smoothing algorithms. We compared the performance of four algorithms: the linear interpolation, Allen–Cahn, level-set, and vertex algorithms. We assessed their accuracy using 2D and 3D cases with known inclinations. The vertex algorithm provided the best balance between accuracy and efficiency for 2D structures while the linear interpolation algorithm provided the best balance for 3D structures. We compared the GB inclinations calculated using our smoothing method on a 3D high energy X-ray diffraction microscopy (HEDM) dataset to those determined by meshing the GBs. The two approaches determined similar GB plane distributions, though they varied significantly at triple junctions. In conclusion, the smoothing method was demonstrated for two sources of 3D voxelated grain structures: HEDM data and results from Monte Carlo Potts grain growth simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Twofold van Hove singularity and origin of charge order in topological kagome superconductor CsV 3 Sb 5

The layered vanadium antimonides AV 3 Sb 5 (A = K, Rb, Cs) are a recently discovered family of topological kagome metals that exhibit a range of strongly correlated electronic phases including charge order and superconductivity. However, it is not yet understood how the distinctive electronic structure of the kagome lattice is linked to the observed many-body phenomena. Here we combine angle-resolved photoemission spectroscopy and density functional theory to reveal multiple kagome-derived van Hove singularities (vHS) coexisting near the Fermi level of CsV 3 Sb 5 and analyse their contribution to electronic symmetry breaking. The vHS are characterized by two distinct sublattice flavours (p-type and m-type), which originate, respectively, from their pure and mixed sublattice characters. These twofold vHS flavours of the kagome lattice critically determine the pairing symmetry and unconventional ground states emerging in the AV 3 Sb 5 series. We establish that, among the multiple vHS in CsV 3 Sb 5 , the m-type vHS of the d xz /d yz kagome band and the p-type vHS of the d xy /d x2–y2 kagome band are located very close to the Fermi level, setting the stage for electronic symmetry breaking. The former band is characterized by pronounced Fermi surface nesting, while the latter exhibits a higher-order vHS. Furthermore, our work reveals the essential role of kagome-derived vHS for the collective phenomena realized in the AV 3 Sb 5 family.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Development and validation of a mathematical model of heart rate response to fluid perturbation

Physiological closed-loop controlled (PCLC) medical devices monitor and automatically adjust the patient’s condition by using physiological variables as feedback, ideally with minimal human intervention to achieve the target levels set by a clinician. PCLC devices present a challenge when it comes to evaluating their performance, where conducting large clinical trials can be expensive. Virtual physiological patients simulated by validated mathematical models can be utilized to obtain preclinical evidence of safety and assess the performance of the PCLC medical device during normal and worst-case conditions that are unlikely to happen in a limited clinical trial. A physiological variable that plays a major role during fluid resuscitation is heart rate (HR). For in silico assessment of PCLC medical devices regarding fluid perturbation, there is currently no mathematical model of HR validated in terms of its predictive capability performance. This paper develops and validates a mathematical model of HR response using data collected from sheep subjects undergoing hemorrhage and fluid infusion. The model proved to be accurate in estimating the HR response to fluid perturbation, where averaged between 21 calibration datasets, the fitting performance showed a normalized root mean square error (NRMSE) of 7.41 ± 2.8%. The model was also evaluated in terms of model predictive capability performance via a leave-one-out procedure (21 subjects) and an independent validation dataset (6 subjects). Two different virtual cohort generation tools were used in each validation analysis. The generated envelope of virtual subjects robustly met the defined acceptance criteria, in which 95% of the testing datasets presented simulated HR patterns that were within a deviation of 50% from the observed data. In addition, out of 16000 and 18522 simulated subjects for the leave one-out and independent datasets, the model was able to generate at least one virtual subject that was close to the real subject within an error margin of 9.56 ± 3.15% and 11.1 ± 1.22% NRMSE, respectively. In conclusion, the model can generate valid virtual HR physiological responses to fluid perturbation and be incorporated into future non-clinical simulated testing setups for assessing PCLC devices intended for fluid resuscitation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

On the relationship between the classical Dicke-Jaynes-Cummings-Gaudin model and the nonlinear Schroedinger equation

In this paper, the relationship between the classical Dicke-Jaynes-Cummings-Gaudin (DJCG) model and the nonlinear Schroedinger (NLS) equation is studied. It is shown that the classical DJCG model is equivalent to a stationary NLS equation. Moreover, the standard NLS equation can be solved by the classical DJCG model and a suitably chosen higher order flow. Further, it is also shown that classical DJCG model can be transformed into the classical Gaudin spin model in an external magnetic field through a deformation of Lax matrix. Finally, the separated variables are constructed on the common level sets of Casimir functions and the generalized action-angle coordinates are introduced via the Hamilton-Jacobi equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

The backward phase flow method for the Eulerian finite time Lyapunov exponent computations

We propose a simple Eulerian approach to compute the moderate to long time flow map for approximating the Lyapunov exponent of a (periodic or aperiodic) dynamical system. The idea is to generalize a recently proposed backward phase flow method which is specially designed for long time level set propagation. Unlike the original phase flow method or the backward phase flow method, which is applicable only to autonomous systems, the current approach can also be applied to any time-dependent (periodic or aperiodic) flow. We will discuss the stability of the proposed method. Numerical examples will be given to demonstrate the effectiveness of the algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-“coupled”- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz–Kalos–Lebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB source code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Generalized conditional symmetries and related solutions of the Grad-Shafranov equation

The generalized conditional symmetry (GCS) method is applied to a specific case of the Grad–Shafranov (GS) equation, in cylindrical geometry assuming the existence of an axial symmetry. We investigate the conditions that yield the GS equation admitting a special class of second-order GCSs. The determining system for the unknown arbitrary functions is solved in several special cases and new exact solutions, including solitary waves, different in form and structure from the ones obtained using other nonclassical symmetry methods, are pointed out. Several plots of the level sets or flux surfaces of the new solutions as well as surfaces with vanishing flow are displayed. The obtained solutions can be useful for studying plasma equilibrium, transport phenomena, and magnetohydrodynamic stability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Maximum probability domains for the analysis of the microscopic structure of liquids

We introduce the concept of maximum probability domains (MPDs), developed in the context of the analysis of electronic densities, in the study of the microscopic spatial structures of liquids. The idea of locating a particle in a three dimensional region, by determining the domain where the probability of finding that, and only that, particle is maximum, gives an interesting characterization of the local structure of the liquid. The optimization procedure, required for the search of the domain of maximum probability, is carried out by the implementation of the level set method. Results for a couple of case studies are presented, to illustrate the structure of liquid water at ambient conditions and upon increasing pressure from the point of view of MPDs and to compare the information encoded in the solvation shells of sodium in water with, once again, that extracted from the MPDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Analysis on shock attenuation in gap test configuration for characterizing energetic materials

A pyrotechnic system consisting of donor/acceptor pair separated by a gap relies on shock attenuation characteristics of the gap material and shock sensitivity of the donor and the acceptor charges. Despite of its common use, a numerical study of such a pyrotechnic train configuration is seldom reported because proper modeling of the full process requires precise capturing of the shock wave attenuation in the gap prior to triggering a full detonation of a high explosive and accurate description of the high strain rate dynamics of the explosively loaded inert confinements. We apply a hybrid particle level-set based multimaterial hydrocode with reactive flow models for pentolite donor and heavily aluminized cyclotrimethylene-trinitramine as the acceptor charge. The complex shock interaction, a critical gap thickness, an acoustic impedance, and go/no-go characteristics of the pyrotechnic system are quantitatively investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Deformation of contact surfaces in a vacuum interrupter after high-current interruptions

In a high-current interruption, the contact surface in a vacuum interrupter might be severely damaged by constricted vacuum arcs causing a molten area on it. As a result, a protrusion will be initiated by a transient recovery voltage after current zero, enhancing the local electric field and making breakdowns occur easier. The objective of this paper is to simulate the deformation process on the molten area under a high electric field by adopting the finite element method. A time-dependent Electrohydrodynamic model was established, and the liquid-gas interface was tracked by the level-set method. From the results, the liquid metal can be deformed to a Taylor cone if the applied electric field is above a critical value. This value is correlated to the initial geometry of the liquid metal, which increases as the size of the liquid metal decreases. Moreover, the buildup time of a Taylor cone obeys the power law t = k × E{sup −3}, where E is the initial electric field and k is a coefficient related to the material property, indicating a temporal self-similar characteristic. In addition, the influence of temperature has little impact on the deformation but has great impact on electron emission. Finally, the possible reason to initiate a delayed breakdown is associated with the deformation. The breakdown does not occur immediately when the voltage is just applied upon the gap but is postponed to several milliseconds later when the tip is formed on the liquid metal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantifying and Visualizing Uncertainty for Source Localisation in Electrocardiographic Imaging

Electrocardiographic imaging (ECGI) presents a clinical opportunity to noninvasively understand the sources of arrhythmias for individual patients. To help increase the effectiveness of ECGI, we provide new ways to visualise associated measurement and modelling errors. Here, we study source localisation uncertainty in two steps: First, we perform Monte Carlo simulations of a simple inverse ECGI source localisation model with error sampling to understand the variations in ECGI solutions. Second, we present multiple visualisation techniques, including confidence maps, level-sets, and topology-based visualisations, to better understand uncertainty in source localization. Our approach offers a new way to study uncertainty in the ECGI pipeline.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Fe I OSCILLATOR STRENGTHS FOR TRANSITIONS FROM HIGH-LYING EVEN-PARITY LEVELS

New radiative lifetimes, measured to ±5% accuracy, are reported for 31 even-parity levels of Fe I ranging from 45061 cm{sup –1} to 56842 cm{sup –1}. These lifetimes have been measured using single-step and two-step time-resolved laser-induced fluorescence on a slow atomic beam of iron atoms. Branching fractions have been attempted for all of these levels, and completed for 20 levels. This set of levels represents an extension of the collaborative work reported in Ruffoni et al. The radiative lifetimes combined with the branching fractions yields new oscillator strengths for 203 lines of Fe I. Utilizing a 1D-LTE model of the solar photosphere, spectral syntheses for a subset of these lines which are unblended in the solar spectrum yields a mean iron abundance of (log[ε(Fe)]) = 7.45 ± 0.06.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Relaxation algorithms for matrix completion, with applications to seismic travel-time data interpolation

Travel time tomography is used to infer the underlying three-dimensional wavespeed structure of the Earth by fitting seismic travel time data collected at surface stations. Data interpolation and denoising techniques are important pre-processing steps that use prior knowledge about the data, including parsimony in the frequency and wavelet domains, low-rank structure of matricizations, and local smoothness. In this work, we show how local smoothness structure can be combined with low rank constraints using level-set optimization formulations, and develop a new relaxation algorithm that can efficiently solve these joint problems. In the seismology setting, we use the approach to interpolate missing stations and de-noise observed stations. The new approach is competitive with alternative algorithms, and offers new functionality to interpolate observed data using both smoothness and low rank structure in the presence of data fitting constraints.

constrained optimization↗