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NASA NTRS1982

On stability of premixed flames in stagnation - Point flow

A quantitative description of flame stabilization in stagnation-point flow is proposed. Asymptotic and stability analyses are made for a flame model where the density of the gas is assumed to be constant and the reaction zone is assumed to be narrow and concentrated over the flame front. It is shown that, if blowing is sufficiently strong, the corrugations disappear and a plane flame results. The phenomena cannot be fully described by means of classical linear stability analysis.

Sivashinsky, G. I.↗

DOE OSTI2017

Study of a Novel Oscillating Surge Wave Energy Converter: Preprint

This study investigates the performance of an oscillating surge wave energy converter (OSWEC) that utilizes adjustable geometry as a means of controlling the hydrodynamic coefficients, a concept originally proposed by [1]. The body of the device consists of a bottom-hinged solid rectangular frame with five horizontal flaps spanning the interior of the frame. The flaps can rotate independently about their center of rotation within the frame like a large window shutter. Changing the orientation of the flaps alters the hydrodynamic coefficients and natural frequency of the device as well as the ability to shed or absorb structural loads accordingly. This ability may allow the device to operate in a wider range of sea states than other current wave energy converter designs. This paper presents and compares the results of numerical simulations and experimental testing of the OSWEC's response to regular waves with all five of the horizontal fin configurations sharing the same orientation of 0 degrees (fully closed interior) and 90 degrees (fully open). The numerical simulations were performed using WAMIT, which calculates hydrodynamic coefficients using a boundary element method code to solve the linear potential flow problem, and WEC-Sim, a MATLAB-based tool that simulates multibody devices in the time domain by solving the governing equations of motion. A 1:14 scale model of the device was built for experimental evaluation in an 8-m-long, 1-m wide wave tank, which supports a water depth of 0.7 m. The OSWEC motion in different wave conditions was measured with displacement sensors while nonlinear wave-structure interaction effects like slamming and overtopping were captured using a high-speed camera and used to understand differences between the simulation and experiments.

13 HYDRO ENERGY↗

DOE OSTI2020

Theory of edge localized mode suppression by static resonant magnetic perturbations in the DIII-D tokamak

According to a recent paper [Hu et al ., Phys. Plasmas 26, 120702 (2019)], mode penetration at the top of the pedestal is a necessary and sufficient condition for the suppression of edge localized modes (ELMs) by a resonant magnetic perturbation (RMPs) in an H-mode tokamak discharge. This paper employs asymptotic matching theory to model a particular DIII-D discharge in which ELMs were suppressed by an externally generated, static, n ¼ 2, RMP whose amplitude was modulated at a frequency of 1 Hz. It is demonstrated that the response of the plasma to the applied RMP, in the immediate vicinities of the rational (i.e., resonant) surfaces, is governed by nonlinear, rather than by linear, physics. This is the case because the magnetic island widths associated with driven reconnection exceed the linear layer widths, even in cases where driven reconnection is strongly suppressed by plasma rotation. The natural frequency at a given rational surface (i.e., the helical frequency at which the locally resonant component of the RMP would need to propagate in order to maximize driven reconnection) is found to be offset from the local E B frame in the ion diamagnetic direction. The size of the offset is mostly determined by neoclassical poloidal rotation. Finally, the predictions of a fully nonlinear plasma response model are found to be broadly consistent with the DIII-D experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Development of a metamodelling framework for building energy models with application to fifth-generation district heating and cooling networks

Fully defined physics-based building energy models can accurately represent building systems; however, generating models based on high-level parameters is time consuming and simulation time of complex models can be slow. This article discusses the development of a Metamodelling Framework to create metamodels from a building energy modelling dataset. The framework generates metamodels using either linear regression, random forests, or support vector regressions. A fifth-generation district heating and cooling system analysis use case was used to motivate the development of the framework. The use case required quick and accurate representations of annual building loads reported hourly. Typical annual building modelling approaches can result in a runtime of 10 min. The metamodels runtime was reduced to less than 10 s to load and run an annual simulation with user-defined covariates. The results of the metamodel performance and an abbreviated topology analysis based on the motivating use case will be presented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Structural Loads Analysis for Wave Energy Converters: Preprint

This study explores and verifies the generalized body-modes method for evaluating the structural loads on a wave energy converter (WEC). Historically, WEC design methodologies have focused primarily on accurately evaluating hydrodynamic loads, while methodologies for evaluating structural loads have yet to be fully considered and incorporated into the WEC design process. As wave energy technologies continue to advance, however, it has become increasingly evident that an accurate evaluation of the structural loads will enable an optimized structural design, as well as the potential utilization of composites and flexible materials, and hence reduce WEC costs. Although there are many computational fluid dynamics, structural analyses and fluid-structure-interaction (FSI) codes available, the application of these codes is typically too computationally intensive to be practical in the early stages of the WEC design process. The generalized body-modes method, however, is a reduced order, linearized, frequency-domain FSI approach, performed in conjunction with the linear hydrodynamic analysis, with computation times that could realistically be incorporated into the WEC design process. The objective of this study is to verify the generalized body-modes approach in comparison to high-fidelity FSI simulations to accurately predict structural deflections and stress loads in a WEC. Two verification cases are considered, a free-floating barge and a fixed-bottom column. Details for both the generalized body-modes models and FSI models are first provided. Results for each of the models are then compared and discussed. Finally, based on the verification results obtained, future plans for incorporating the generalized body-modes method into the WEC simulation tool, WEC-Sim, and the overall WEC design process are discussed.

17 WIND ENERGY↗

NASA NTRS2021

Modeling the Effects of a Backward-Facing Step on Boundary-Layer Transition

We model transition to turbulence in a two-dimensional boundary layer downstream of a backward-facing step (BFS) along a flat plate. With the goal of evaluating the available engineering models for predicting the effects of step excrescences on the transition characteristics, two separate methodologies are used to monitor the streamwise shift in the transition onset location as the step height and the flow speed are varied across the range of a previously reported experiment involving step-height-to-local-displacement-thickness ratios of 0 < h/δ* < 1.6. Unlike the variable N -factor method from the previous literature, both of these methods are general in scope and do not involve any empirical correlations that are specific to step excrescences. The first of these techniques involves an N -factor method that directly accounts for the change in boundary-layer instability characteristics due to the step. Stability computations using the harmonic linearized Navier-Stokes equations (HLNSE), which fully account for the nonparallel-mean-flow effects close to the BFS, indicate that the measured transition locations at nearly all test conditions ( h/δ* < 1.3) correlate well with a computed N -factor of N tr = 7.6, demonstrating a successful stability-based transition criterion related to step excrescences. Linear stability theory, which does not account for nonparallel effects, demonstrates reasonable agreement with the HLNSE results, yielding good predictions for the overall trends, but predicts a somewhat earlier onset of transition than HLNSE. The other methodology used in this work involves transport-equation-based transition models. We first show that the Langtry-Menter y - Re θt transition model cannot accurately predict the location of transition onset for moderate BFS heights because it is unable to accurately account for the flow history effects. Along with the Langtry-Menter transition model, we also show the amplification factor transport model does not produce accurate transition locations for subsonic flow over steps even though it accounts for some flow history effects.

Transition↗

NASA NTRS2021

Modeling the Effects of a Backward-Facing Step on Boundary-Layer Transition

Transition↗

DOE OSTI2014

Numerical and Experimental Investigation of Turbulent Transport Control via Shaping of Radial Plasma Flow Profiles (Final Technical Report)

The strong coupling between the different physical variables involved in the plasma transport phenomenon and the high complexity of its dynamics call for a model-based, multivariable approach to profile control where those predictive models could be exploited. The overall objective of this project has been to extend the existing body of work by investigating numerically and experimentally active control of unstable fluctuations, including fully developed turbulence and the associated cross-field particle transport, via manipulation of flow profiles in a magnetized laboratory plasma device. Fluctuations and particle transport can be monitored by an array of electrostatic probes, and E x B flow profiles can be controlled via a set of biased concentric ring electrodes that terminate the plasma column. The goals of the proposed research have been threefold: i- to develop a predictive code to simulate plasma transport in the linear HELCAT (HELicon-CAThode) plasma device at the University of New Mexico (UNM), where the experimental component of the proposed research has been carried out; ii- to establish the feasibility of using advanced model-based control algorithms to control cross-field turbulence-driven particle transport through appropriate manipulation of radial plasma flow profiles, iii- to investigate the fundamental nonlinear dynamics of turbulence and transport physics. Lehigh University (LU), including Prof. Eugenio Schuster and one full-time graduate student, has been primarily responsible for control-oriented modeling and model-based control design. Undergraduate students have also participated in this project through the National Science Foundation Research Experience for Undergraduate (REU) program. The main goal of the LU Plasma Control Group has been to study the feasibility of controlling turbulence-driven transport by shaping the radial poloidal flow profile (i.e., by controlling flow shear) via biased concentric ring electrodes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Resilient distributed state estimation with mobile agents: overcoming Byzantine adversaries, communication losses, and intermittent measurements

Applications in environmental monitoring, surveillance and patrolling typically require a network of mobile agents to collectively gain information regarding the state of a static or dynamical process evolving over a region. However, these networks of mobile agents also introduce various challenges, including intermittent observations of the dynamical process, loss of communication links due to mobility and packet drops, and the potential for malicious or faulty behavior by some of the agents. The main contribution of this paper is the development of resilient, fully-distributed, and provably correct state estimation algorithms that simultaneously account for each of the above considerations, and in turn, offer a general framework for reasoning about state estimation problems in dynamic, failure-prone and adversarial environments. Specifically, we develop a simple switched linear observer for dealing with the issue of time-varying measurement models, and resilient filtering techniques for dealing with worst-case adversarial behavior subject to time-varying communication patterns among the agents. Here, our approach considers both communication patterns that recur in a deterministic manner, and patterns that are induced by random packet drops. For each scenario, we identify conditions on the dynamical system, the patrols, the nominal communication network topology, and the failure models that guarantee applicability of our proposed techniques. Finally, we complement our theoretical results with detailed simulations that illustrate the efficacy of our algorithms in the presence of the technical challenges described above.

42 ENGINEERING↗

DOE OSTI2025

Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts

Ammonia (NH 3 ) is one of the most important industrial chemicals. The conventional NH 3 synthesis method-the Haber–Bosch process-converts atmospheric nitrogen (N 2 ) into NH 3 using H 2 with an iron (Fe) catalyst. However, this process requires high pressures (100–200 atm) and temperatures (700–800 K) near thermal equilibrium. Recently, Fe-based nanocatalysts have been reported to produce promising NH 3 yields under atmospheric pressures and temperature-modulated nonequilibrium conditions. Understanding the mechanism of nonequilibrium catalysis with programmed temperature variation could help to optimize this fully electrified and less energy-intensive process. Although reactive molecular dynamics (RMD) simulations can be a useful tool to model nonequilibrium catalytic processes, they require the development of accurate force fields (i.e., interatomic potentials). Here, we present a machine-learned (ML) force field within the Deep Potential MD (DPMD) framework, trained using periodic density functional theory (DFT) calculations, to model NH 3 synthesis on Fe catalysts with various surface adsorbates such as *N, *H, *N 2 , *H 2 , *NH, *NH 2 , and *NH 3 . Here, we generated the DFT data from static models of elementary reactions on the most stable (110) surface of body-centered cubic Fe, which then were augmented by data from constant number of particles–volume–temperature (NVT) DFT-MD trajectories at various temperatures. Finally, we utilized the fully optimized ML force field to investigate reaction dynamics at an Fe(110) surface at linearly increasing temperatures using NVT-DPMD simulations. Our simulations indicate that pulsed temperature ramping could prove favorable for NH3 synthesis. For example, we conducted ramping under multiple sets of conditions: (i) from 900 to 1200 K over periods of 0.1–0.3 ns for Fe surfaces precovered with N or NH along with H; and (ii) from 300 to 600 K over 0.1–0.3 ns for Fe surfaces precovered with NH 3 . While our simulations so far are limited to short time scales (very rapid heating), these observations shed light on the mechanism of the high NH 3 synthesis rate achieved in a novel temperature-modulated nonequilibrium catalytic reactor using pulsed heating and cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Gravity at the horizon: on relativistic effects, CMB-LSS correlations and ultra-large scales in Horndeski's theory

We address the impact of consistent modifications of gravity on the largest observable scales, focusing on relativistic effects in galaxy number counts and the cross-correlation between the matter large scale structure (LSS) distribution and the cosmic microwave background (CMB). Our analysis applies to a very broad class of general scalar-tensor theories encoded in the Horndeski Lagrangian and is fully consistent on linear scales, retaining the full dynamics of the scalar field and not assuming quasi-static evolution. As particular examples we consider self-accelerating Covariant Galileons, Brans-Dicke theory and parameterizations based on the effective field theory of dark energy, using the hi class code to address the impact of these models on relativistic corrections to LSS observables. We find that especially effects which involve integrals along the line of sight (lensing convergence, time delay and the integrated Sachs-Wolfe effect—ISW) can be considerably modified, and even lead to O(1000%) deviations from General Relativity in the case of the ISW effect for Galileon models, for which standard probes such as the growth function only vary by O(10%). These effects become dominant when correlating galaxy number counts at different redshifts and can lead to ∼ 50% deviations in the total signal that might be observable by future LSS surveys. Because of their integrated nature, these deep-redshift cross-correlations are sensitive to modifications of gravity even when probing eras much before dark energy domination. We further isolate the ISW effect using the cross-correlation between LSS and CMB temperature anisotropies and use current data to further constrain Horndeski models. Forthcoming large-volume galaxy surveys using multiple-tracers will search for all these effects, opening a new window to probe gravity and cosmic acceleration at the largest scales available in our universe.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Sparse measurement medical CT reconstruction using multi-fused block matching denoising priors

A major challenge for medical X-ray CT imaging is reducing the number of X-ray projections to lower radiation dosage and reduce scan times without compromising image quality. However these under-determined inverse imaging problems rely on the formulation of an expressive prior model to constrain the solution space while remaining computationally tractable. Traditional analytical reconstruction methods like Filtered Back Projection (FBP) often fail with sparse measurements, producing artifacts due to their reliance on the Shannon-Nyquist Sampling Theorem. Consensus Equilibrium, which is a generalization of Plug and Play, is a recent advancement in Model-Based Iterative Reconstruction (MBIR), has facilitated the use of multiple denoisers are prior models in an optimization free framework to capture complex, non-linear prior information. However, 3D prior modelling in a Plug and Play approach for volumetric image reconstruction requires long processing time due to high computing requirement. Instead of directly using a 3D prior, this work proposes a BM3D Multi Slice Fusion (BM3D-MSF) prior that uses multiple 2D image denoisers fused to act as a fully 3D prior model in Plug and Play reconstruction approach. Our approach does not require training and are thus able to circumvent ethical issues related with patient training data and are readily deployable in varying noise and measurement sparsity levels. In addition, reconstruction with the BM3D-MSF prior achieves similar reconstruction image quality as fully 3D image priors, but with significantly reduced computational complexity. We test our method on clinical CT data and demonstrate that our approach improves reconstructed image quality.

Hossain, Maliha [ORNL]↗

DOE OSTI2015

Thermoelectric properties of fully hydrogenated graphene: Semi-classical Boltzmann theory

Based on the calculated band structure, the electronic transport coefficients of chair-/boat-like graphane were evaluated by using the semi-classical Boltzmann theory and rigid band model. The maximum value of electrical conductivity for chair (boat)-like graphane of about 1.4 (0.6) × 10{sup 19} (Ωms){sup −1} is achieved at 600 K. The charge carrier concentration and the electrical conductivity linearly increase with increasing the temperature in agreement with the experimental work for graphene. The investigated materials exhibit the highest value of Seebeck coefficient at 300 K. We should emphasize that in the chemical potential between ∓0.125 μ(eV) the investigated materials exhibit minimum value of electronic thermal conductivity, therefore, maximum efficiency. As the temperature increases, the electronic thermal conductivity increases exponentially, in agreement with the experimental data of graphene. We also calculated the power factor of chair-/boat-like graphane at 300 and 600 K as a function of chemical potential between ∓0.25 μ(eV)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

On the statistical theory of self-gravitating collisionless dark matter flow: Scale and redshift variation of velocity and density distributions

The statistics of velocity and density fields are crucial for cosmic structure formation and evolution. Here, this paper extends our previous work on the two-point second-order statistics for the velocity field [Phys. Fluids 35, 077105 (2023)] to one-point probability distributions for both density and velocity fields. The scale and redshift variation of density and velocity distributions are studied by a halo-based non-projection approach. First, all particles are divided into halo and out-of-halo particles so that the redshift variation can be studied via generalized kurtosis of distributions for halo and out-of-halo particles, respectively. Second, without projecting particle fields onto a structured grid, the scale variation is analyzed by identifying all particle pairs on different scales $r$. We demonstrate that: (i) Delaunay tessellation can be used to reconstruct the density field. The density correlation, spectrum, and dispersion functions were obtained, modeled, and compared with the N-body simulation; (ii) the velocity distributions are symmetric on both small and large scales and are non-symmetric with a negative skewness on intermediate scales due to the inverse energy cascade on small scales with a constant rate $\varepsilon_u$; (iii) On small scales, the even order moments of pairwise velocity $\Delta u_L$ follow a two-thirds law $\propto{(-\varepsilon_ur)}^{2/3}$, while the odd order moments follow a linear scaling $\langle(\Delta u_L)^{2n+1}\rangle=(2n+1)\langle(\Delta u_L)^{2n}\rangle\langle\Delta u_L\rangle\propto{r}$; (iv) The scale variation of the velocity distributions was studied for longitudinal velocities $u_L$ or $u_L^{'}$, pairwise velocity (velocity difference) $\Delta u_L$=$u_L^{'}$-$u_L$ and velocity sum $\Sigma u_L$=$u^{'}_L$+$u_L$. Fully developed velocity fields are never Gaussian on any scale, despite that they can initially be Gaussian; (v) On small scales, $u_L$ and $\Sigma u_L$ can be modeled by a $X$ distribution to maximize the entropy of the system. The distribution of $\Delta u_L$ can be different; (vi) On large scales, $\Delta u_L$ and $\Sigma u_L$ can be modeled by a logistic or a $X$ distribution, while $u_L$ has a different distribution; (vii) the redshift variation of the velocity distributions follows the evolution of the $X$ distribution involving a shape parameter $\alpha(z)$ decreasing with time.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Electronic density response of warm dense matter

Matter at extreme temperatures and pressures—commonly known as warm dense matter (WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as giant planet interiors and brown dwarfs. Moreover, WDM is very important for technological applications such as inertial confinement fusion and is realized in the laboratory using different techniques. A particularly important property for the understanding of WDM is given by its electronic density response to an external perturbation. Such response properties are probed in x-ray Thomson scattering (XRTS) experiments and are central for the theoretical description of WDM. In this work, we give an overview of a number of recent developments in this field. To this end, we summarize the relevant theoretical background, covering the regime of linear response theory and nonlinear effects, the fully dynamic response and its static, time-independent limit, and the connection between density response properties and imaginary-time correlation functions (ITCF). In addition, we introduce the most important numerical simulation techniques, including path-integral Monte Carlo simulations and different thermal density functional theory (DFT) approaches. From a practical perspective, we present a variety of simulation results for different density response properties, covering the archetypal model of the uniform electron gas and realistic WDM systems such as hydrogen. Moreover, we show how the concept of ITCFs can be used to infer the temperature from XRTS measurements of arbitrary complex systems without the need for any models or approximations. Finally, we outline a strategy for future developments based on the close interplay between simulations and experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

A hybrid incremental projection method for thermal-hydraulics applications

In this paper, a new second-order accurate, hybrid, incremental projection method for time-dependent incompressible viscous flow is introduced in this paper. The hybrid finite-element/finite-volume discretization circumvents the well-known Ladyzhenskaya–Babuška–Brezzi conditions for stability, and does not require special treatment to filter pressure modes by either Rhie–Chow interpolation or by using a Petrov–Galerkin finite element formulation. The use of a co-velocity with a high-resolution advection method and a linearly consistent edge-based treatment of viscous/diffusive terms yields a robust algorithm for a broad spectrum of incompressible flows. The high-resolution advection method is shown to deliver second-order spatial convergence on mixed element topology meshes, and the implicit advective treatment significantly increases the stable time-step size. The algorithm is robust and extensible, permitting the incorporation of features such as porous media flow, RANS and LES turbulence models, and semi-/fully-implicit time stepping. A series of verification and validation problems are used to illustrate the convergence properties of the algorithm. The temporal stability properties are demonstrated on a range of problems with 2 ≤ CFL ≤ 100. The new flow solver is built using the Hydra multiphysics toolkit. The Hydra toolkit is written in C++ and provides a rich suite of extensible and fully-parallel components that permit rapid application development, supports multiple discretization techniques, provides I/O interfaces, dynamic run-time load balancing and data migration, and interfaces to scalable popular linear solvers, e.g., in open-source packages such as HYPRE, PETSc, and Trilinos.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Structure and computation of two-dimensional incompressible extended MHD

A comprehensive study of the extended magnetohydrodynamic model obtained from the two-fluid theory for electrons and ions with the enforcement of quasineutrality is given. Starting from the Hamiltonian structure of the fully three-dimensional theory, a Hamiltonian two-dimensional incompressible four-field model is derived. In this way, the energy conservation along with four families of Casimir invariants is naturally obtained. The construction facilitates various limits leading to the Hamiltonian forms of Hall, inertial, and ideal MHD, with their conserved energies and Casimir invariants. Basic linear theory of the four-field model is treated, and the growth rate for collisionless reconnection is obtained. Finally, results from nonlinear simulations of collisionless tearing are presented and interpreted using, in particular, normal fields, a product of the Hamiltonian theory that gives rise to simplified equations of motion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Urban-Scale Control of School Bus Fleet Charging and Discharging Strategies Using Single and Multi-Stage Optimization

This paper presents a dual-strategy approach to optimizing charging and discharging schedules for school bus fleets, using the limited charging infrastructure effectively. We aim to ensure that each bus is fully charged for daily operations and aids in grid stability during peak demand. The first strategy utilizes linear programming to schedule overnight charging at available station sockets and strategic discharging during peak periods, efficiently coordinating limited resources. The second strategy employs metaheuristic techniques for continuous optimization, focusing on precise power requirements and offering greater flexibility than the linear model.

Selim, Alaa↗