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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A hybrid robust-stochastic optimization approach for day-ahead scheduling of cascaded hydroelectric system in restructured electricity market

Uncertainties arising from complicated natural and market environments pose great challenges for the efficient operation of cascaded hydroelectric systems. To overcome these challenges, this paper studies the day-ahead scheduling of cascaded hydroelectric systems in a restructured electricity market with the presence of uncertainties in electricity price and natural water inflow. To properly model the uncertainty, we consider the unique characteristics of these two types of uncertainties and capture them via the uncertainty set and stochastic scenarios, respectively. Further, a hybrid robust-stochastic optimization model is developed to simultaneously hedge against these two types of uncertainties, which is formulated as a large-scale non-convex optimization problem with mixed integer recourse. After introducing linearization of nonlinear terms, a tailored hybrid decomposition scheme combining Lagrangian relaxation and Dantzig-Wolfe decomposition is adopted to achieve efficient computation of the proposed model. Two real-world cases are conducted to demonstrate the capability and characteristics of the proposed model and algorithms.

13 HYDRO ENERGY↗
DOE OSTI2022

Insights on sources and formation mechanisms of liquid-bearing clouds over MOSAiC examined from a Lagrangian framework

Understanding Arctic stratiform liquid-bearing cloud life cycles and properly representing these life cycles in models is crucial for evaluations of cloud feedbacks as well as the faithfulness of climate projections for this rapidly warming region. Examination of cloud life cycles typically requires analyses of cloud evolution and origins on short time scales, on the order of hours to several days. Measurements from the recent Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition provide a unique view of the current state of the central Arctic over an annual cycle. Here, we use the MOSAiC radiosonde measurements to detect liquid-bearing cloud layers over full atmospheric columns and to examine the cloud-generating air masses’ properties. We perform 5-day (120 h) back-trajectory calculations for every detected cloud and cluster them using a unique set of variables extracted from these trajectories informed by ERA5 reanalysis data. This clustering method enables us to separate between the air mass source regions such as ice-covered Arctic and midlatitude open water. We find that moisture intrusions into the central Arctic typically result in multilayer liquid-bearing cloud structures and that more than half of multilayer profiles include overlying liquid-bearing clouds originating in different types of air masses. Finally, we conclude that Arctic cloud formation via prolonged radiative cooling of elevated stable subsaturated air masses circulating over the Arctic can occur frequently (up to 20% of detected clouds in the sounding data set) and may lead to a significant impact of ensuing clouds on the surface energy budget, including net surface warming in some cases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

An Optimization-Based Coupling of Reduced Order Models with an Efficient Reduced Adjoint Basis Generation Approach

Optimization-based coupling (OBC) is an attractive alternative to traditional Lagrange multiplier approaches in multiple modeling and simulation contexts. However, application of OBC to time-dependent problems has been hindered by the computational cost of finding the stationary points of the associated Lagrangian, which requires primal and adjoint solves. This issue can be mitigated by using OBC in conjunction with computationally efficient reduced order models (ROMs). To demonstrate the potential of this combination, in this paper, we develop an optimization-based ROM-ROM coupling for a transient advection-diffusion transmission problem. We pursue the “optimize-then-reduce” path toward solving the minimization problem at each time step and solve reduced space adjoint system of equations, where the main challenge in this formulation is the generation of adjoint snapshots and reduced bases for the adjoint systems required by the optimizer. One of the main contributions of the paper is a new technique for an efficient adjoint snapshot collection for gradient-based optimizers in the context of optimization-based ROM-ROM couplings. In conclusion, we present numerical studies demonstrating the accuracy of the approach along with comparison between various approaches for selecting a reduced order basis for the adjoint systems, including decay of snapshot energy, average iteration counts, and timings.

coupled problems↗
DOE OSTI2020

Summertime Post-Cold-Frontal Marine Stratocumulus Transition Processes over the Eastern North Atlantic

Abstract Marine boundary layer (MBL) cloud morphology associated with two summertime cold fronts over the eastern North Atlantic (ENA) is investigated using high-resolution simulations from the Weather Research and Forecasting (WRF) Model and observations from the Atmospheric Radiation Measurement (ARM) ENA Climate Research Facility. Lagrangian trajectories are used to study the evolution of post-cold-frontal MBL clouds from solid stratocumulus to broken cumulus. Clouds within specified domains in the vicinity of transitions are classified according to their degree of decoupling, and cloud-base and cloud-top breakup processes are evaluated. The Lagrangian derivative of the surface latent heat flux is found to be strongly correlated with that of the cloud fraction at cloud base in the simulations. Cloud-top entrainment instability (CTEI) is shown to operate only in the decoupled MBL. A new indicator of inversion strength at cloud top that employs the vertical gradients of equivalent potential temperature and saturation equivalent potential temperature, which can be computed directly from soundings, is proposed as an alternative to CTEI. Overall, results suggest that the deepening–warming hypothesis suggested by Bretherton and Wyant explains many of the characteristics of the summertime postfrontal MBL evolution of cloud structure over the ENA, thereby widening the phase space over which the hypothesis may be applied. A subset of the deepening–warming hypothesis involving warming initially dominating over moistening is proposed. It is postulated that changes in climate change–induced modifications in cold-frontal structure over the ENA may be accompanied by coincident changes in the location and timing of MBL cloud transitions in the post-cold-frontal environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Matching the Standard Model to heavy-quark effective theory and nonrelativistic QCD

We find the leading electroweak corrections to the Lagrangians of heavy-quark effective theory and nonrelativistic QCD. These corrections appear in the Wilson coefficients of the two- and four-quark operators and are considered here at one-loop order through $\mathscr{O}(1/m^3)$ and $\mathscr{O}(1/m^2)$, respectively. The two-quark operators through this order include new parity violating terms, which we derive analogously to the parity preserving QCD result at one-loop order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Basis light-front quantization for a chiral nucleon-pion Lagrangian

We present the first application of the basis light-front quantization method to a simple chiral model of the nucleon-pion system as a relativistic bound state for the physical proton. In this work, the light-front mass-squared matrix of the nucleon-pion system is obtained within a truncated basis. The mass and the corresponding light-front wave function (LFWF) of the proton are computed by numerical diagonalization of the resulting mass-squared matrix. With the boost-invariant LFWF, we calculate the probability density distribution of the pion's longitudinal momentum fraction and the Dirac form factor of the proton.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models

Here, a shadow molecular dynamics scheme for flexible charge models is presented where the shadow Born–Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential, including the atomic electronegativities and the charge-independent short-range part of the potential and force terms, is modeled by the linear atomic cluster expansion (ACE), which provides a computationally efficient alternative to many machine learning methods. The shadow molecular dynamics scheme is based on extended Lagrangian (XL) Born–Oppenheimer molecular dynamics (BOMD). XL-BOMD provides stable dynamics while avoiding the costly computational overhead associated with solving an all-to-all system of equations, which normally is required to determine the relaxed electronic ground state prior to each force evaluation. To demonstrate the proposed shadow molecular dynamics scheme for flexible charge models using atomic cluster expansion, we emulate the dynamics generated from self-consistent charge density functional tight-binding (SCC-DFTB) theory using a second-order charge equilibration (QEq) model. The charge-independent potentials and electronegativities of the QEq model are trained for a supercell of uranium oxide (UO 2 ) and a molecular system of liquid water. The combined ACE+XL-QEq molecular dynamics simulations are stable over a wide range of temperatures both for the oxide and for the molecular systems and provide a precise sampling of the Born–Oppenheimer potential energy surfaces. Accurate ground Coulomb energies are produced by the ACE-based electronegativity model during an NVE simulation of UO 2 , predicted to be within 1 meV of those from SCC-DFTB on average during comparable simulations.

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

A Multi-physics Computational Investigation of Droplet Pathogen Transport Eminating from Synthetic Coughs and Breathing

In response to the global SARS-CoV-2 transmission pandemic, Sandia National Laboratories Rapid Lab-Directed Research and Development (LDRD) COVID-19 initiative has deployed a multi-physics, droplet-laden, turbulent low-Mach simulation tool to model pathogen-containing water droplets that emanate from synthetic human coughing and breathing. The low-Mach turbulent Eulerian/point-particle Lagrangian methodology directly couples mass, momentum, energy, and species to capture droplet evaporation physics that supports the ability to distinguish between droplets that deposit and those that persist in the environment. Additionally, the cough mechanism is modeled as a pulsed-spray with a prescribed log-normal droplet size distribution. Simulations demonstrate direct droplet deposition lengths in excess of three meters while the persistence of a droplet nuclei entrained within a buoyant plume is noted. Including the effect of protective barriers demonstrates effective mitigation of large-droplet transport. For coughs into a protective barrier, jet impingement and large-scale re-circulation can drive droplets vertically and back towards the subject while supporting persistence of droplet nuclei. Simulations in quiescent conditions demonstrate droplet preferential concentrations due to the coupling between vortex ring shedding and the subsequent advection of a series of three-dimensional rings that tilt and rise vertically due to a misalignment between the initial principle vortex trajectory and gravity. These resolved coughing simulations note vortex ring formation, roll-up and breakdown, while entraining droplet nuclei for large distances and time scales.

42 ENGINEERING↗
DOE OSTI2021

Energy based fracture initiation criterion for strain-crystallizing rubber-like materials with pre-existing cracks

Fracture prediction is indispensable for polymers, like rubbers, which have a broad range of applications mainly due to their high extensibility. The phenomenon known as strain-induced crystallization further contributes to the fracture toughness of certain rubbers. Here in this study, a criterion based on internal bond energy, incorporating the effects of crystallization, is proposed to predict fracture initiation in rubber-like materials with pre-existing cracks. First, a multi-scale mechanical model is developed for characterizing the behavior of rubber when subjected to both uniaxial and biaxial deformation states. At the microscale, both the amorphous and crystalline chain segments are modeled as elastic in order to consider the energy contribution by the molecular bond distortions. This internal energy is considered along with the entropic and crystalline free energy for each chain. In the chain model, the effects of loading condition and the relative orientation of a chain on its crystallinity are taken into account. At the macroscopic scale, an existing crystallinity distribution function is adapted and a mixed finite element formulation with an augmented Lagrangian multiplier is utilized to impose the incompressibility constraint. A non-affine maximal advance path constraint based homogenization model is utilized for bridging the two scales. Its potential to account for anisotropy in the stretched network compels the model to be preferable due to its physical significance, for the purpose of fracture modeling. The rigidity of the crystallites is accounted for by proposing a crystallite distortion energy in addition to the critical bond dissociation energy, for fracture initiation to occur. The model is validated by comparison with existing experimental results for both crystallizing and non-crystallizing rubbers. In addition to its potential to predict the material behavior when subjected to uniaxial and biaxial loading, the capability of the model to quantitatively estimate the effect of crystallization on fracture initiation is also verified.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impacts of stochastic coalescence variability on warm rain initiation using Lagrangian microphysics in box and large-eddy simulations

Various coalescence methods for Lagrangian microphysics schemes are tested in box and large-eddy simulation (LES) models, including the stochastic all-or-nothing super-droplet method (SDM) and a version of SDM (dSDM) that applies a fractional approach similar to the average impact method. In LES, variabilities driven by microphysics and by flow realizations are separated using the “piggybacking” technique. Rain initiation averaged over many realizations of the box model is delayed and rain variability increases as the number of super-drops per collision volume ( N SD ) is decreased using SDM. In contrast, rain initiation time using SDM in LES is insensitive to N SD for 32 ≤ N SD ≤ 512. This is explained through the interaction between LES grid boxes, each acting as a separate collision volume. Variability across the ensemble of LES collision volumes using SDM results in rain quickly initiating in some of the LES grid cells at low N SD and leading to a similar overall timing of rain initiation from the cloud compared to simulations with high N SD . There is a ~20% decrease in the total rain mass and mean rain flux as N SD is increased from 32 to 256, with little additional change as N SD is increased from 256 to 512. The fractional coalescence approach in dSDM leads to reduced microphysical variability and a 15-18 min delay in rain initiation compared to SDM. Finally, an additional LES ensemble with microphysical variability feeding back to the dynamics shows that flow variability dominates the impact of microphysical variability on rain properties. Thus, flow variability must be constrained to isolate impacts of microphysical variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Sequential flows by irrelevant operators

We explore whether one can T\overline{T} T T ¯ deform a collection of theories that are already T\overline{T} T T ¯ -deformed. This allows us to define classes of irrelevant deformations that know about subsystems. In some basic cases, we explore the spectrum that results from this procedure and we provide numerical evidence in favor of modular invariance. We also study the flow of the classical Lagrangian for free bosons and free fermions under successive deformations. Some of the models found by sequentially flowing are likely to have interesting holographic interpretations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A new woven composite constitutive model validated by shock wave experiments

In this paper, we present results of plate impact simulations of shock compressed woven glass fiber-reinforced plastic (GRP) performed using the Arbitrary Lagrangian–Eulerian three-dimensional finite element code. A hyperelastic large-strain-based empirical Continuum Damage Mechanics (CDM) formulation is employed to describe damage initiation and growth in the shock-compressed GRP. The model parameters calibration scheme utilizes the Velocity Interferometer System for Any Reflector normal particle velocity measurements at the free surface of the GRP target plates. The impact velocity in the experiments ranged from 8.5 to 418 m/s. The finite element model considered planar 0°/90° bidirectional plies with an individual ply thickness of 0.68 mm, stacked to reach a total laminate thickness of 6.8 mm. The anisotropic elastic strains were estimated from the experimentally determined tetragonal symmetry stiffness matrix for the GRP. The strain-based damage model captures several salient features observed in the measured free surface particle wave profiles, including the shock rise time, onset of Elastic—Elastic Cracking, and the shape of the nonlinear portion of the experimental particle velocity profiles. Furthermore, the CDM model predicts the dominant damage mode to be matrix microcracking due to shear and the associated bulk expansion (bulking) under the global compressive loading in the plate impact configuration.

42 ENGINEERING↗
DOE OSTI2021

Simulation of dynamic crystal plasticity with a Lagrangian discontinuous Galerkin hydrodynamic method

Here we present a new Lagrangian modal discontinuous Galerkin (DG) hydrodynamic method that supports a dynamic dislocation based crystal plasticity model for simulating the mechanical behavior of crystallographic materials, both single crystal and polycrystalline, under dynamic conditions. A modal DG approach is used to evolve fields relevant to conservation laws. These fields are approximated by Taylor series polynomials of varying degree. These polynomials describe macro-scale hydrodynamic behavior while their evolution is determined by evaluating the dynamic crystal plasticity model at material points within the element. The dynamic crystal plasticity model is sensitive to the time increment size, with too large of time increments leading to instability in the model. To mitigate this, the temporal evolution of the dynamic crystal plasticity model is achieved with the combination of a sub-incrementing scheme with Heun’s third-order time integration scheme, which is also used to temporally evolve the governing equations. The implementation of the dynamic crystal plasticity model within the DG framework is tested using a 2D approximation of the Taylor impact test with a single crystal material, using quadratic elements that have faces that can bend. In addition to the standard continuous material modeling, we propose a new simulation method that would represent the heterogeneous behavior of polycrystalline microstructures within an element by varying the position and material properties of the material points within the element. This method is demonstrated using random orientation distributions on materials points that are arranged in both structured and random configurations.

42 ENGINEERING↗
DOE OSTI2020

Simulations and symmetries

ABSTRACT We investigate the range of applicability of a model for the real-space power spectrum based on N-body dynamics and a (quadratic) Lagrangian bias expansion. This combination uses the highly accurate particle displacements that can be efficiently achieved by modern N-body methods with a symmetries-based bias expansion which describes the clustering of any tracer on large scales. We show that at low redshifts, and for moderately biased tracers, the substitution of N-body-determined dynamics improves over an equivalent model using perturbation theory by more than a factor of two in scale, while at high redshifts and for highly biased tracers the gains are more modest. This hybrid approach lends itself well to emulation. By removing the need to identify haloes and subhaloes, and by not requiring any galaxy-formation-related parameters to be included, the emulation task is significantly simplified at the cost of modelling a more limited range in scale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Calculation of the detonation state of HN 3 with quantum accuracy

HN 3 is a unique liquid energetic material that exhibits ultrafast detonation chemistry and a transition to metallic states during detonation. We combine the Chebyshev interaction model for efficient simulation (ChIMES) many-body reactive force field and the extended-Lagrangian multiscale shock technique molecular dynamics method to calculate the detonation properties of HN 3 with the accuracy of Kohn–Sham density-functional theory. ChIMES is based on a Chebyshev polynomial expansion and can accurately reproduce density-functional theory molecular dynamics (DFT-MD) simulations for a wide range of unreactive and decomposition conditions of liquid HN 3 . We show that addition of random displacement configurations and the energies of gas-phase equilibrium products in the training set allows ChIMES to efficiently explore the complex potential energy surface. Schemes for selecting force field parameters and the inclusion of stress tensor and energy data in the training set are examined. Structural and dynamical properties and chemistry predictions for the resulting models are benchmarked against DFT-MD. We demonstrate that the inclusion of explicit four-body energy terms is necessary to capture the potential energy surface across a wide range of conditions. Our results generally retain the accuracy of DFT-MD while yielding a high degree of computational efficiency, allowing simulations to approach orders of magnitude larger time and spatial scales. The techniques and recipes for MD model creation we present allow for direct simulation of nanosecond shock compression experiments and calculation of the detonation properties of materials with the accuracy of Kohn–Sham density-functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Computation of conventional and alternative jet fuel sensitivity to lean blowout

Large Eddy Simulations (LES) are performed to compute the sensitivity of a conventional (A-2) and an alternate bio-jet (C-1) fuel to Lean Blowout (LBO). A realistic aviation gas turbine engine combustor configuration is considered. Reliable experimental LBO data and OH* chemiluminescence data for the conventional and alternate jet fuel in the combustor configuration have recently become available. The present work utilizes a highly automated, on-the-fly meshing strategy, along with adaptive mesh refinement, to demonstrate the feasibility of capturing the realistic combustion processes. A Lagrangian framework, with initial conditions specified using measurements of spray statistics, is used to model the fuel spray. Newly developed compact reaction mechanisms based on fuel surrogates are validated for the A-2 and the C-1 fuels. The compact reaction mechanisms are implemented using a detailed finite rate chemistry solver. Spray statistics computed by the present LES simulations compare well with available measurements at stable flame conditions near the lean blowout limit. The computed shape of the stable flame as represented by line integrated OH concentrations compares well with the experimental OH* chemiluminescence data. Lean blowout is reached by gradually decreasing the fuel flow rate in the computations, similar to that in the experiments. The results of the LES simulations effectively capture the fuel composition effects and estimate the sensitivity of the LBO limits to the fuel type. The computed trends in LBO limits agree within engineering accuracy with the experimental results for conventional and alternative aviation fuels. The methodology for predicting the fuel composition effects on the lean blowout limits in a fully resolved realistic, complex combustor is established for the first time.

Adaptive mesh refinement↗
DOE OSTI2021

Turbulence theories and statistical closure approaches

When discussing research in physics and in science more generally, it is common to ascribe equal importance to the three components of the scientific trinity: theoretical, experimental, and computational studies. This review will explore the future of modern turbulence theory by tracing its history, which began in earnest with Kolmogorov’s 1941 analysis of turbulence cascade and inertial range [A.N. Kolmogorov, Dokl. Akad. Nauk SSSR, 30, 299, (1941); 32, 19, (1941)]. The 80th Anniversary of Kolmogorov’s landmark study is a welcome opportunity to survey the achievements and evaluate the future of the theoretical approach of turbulence research. Over the years, turbulence theories have been critically important in laying the foundation of our understanding of the nature of turbulent flows. In particular, the Direct Interaction Approximation (DIA) [R.H. Kraichnan, J. Fluid Mech., 5, 497 (1959)] and its subsequent development, known as the statistical closure approach, can be identified as perhaps the most profound single advancement. The remarkable success of the statistical closure has furnished a platform to study such essential concepts as the energy transfer process and interacting scales, and the roles of the straining and sweeping motions. More recently, the quasi-Lagrangian formulation of V. L’vov & I. Procaccia and Kraichnan’s solvable passive scalar model provided powerful ways to explore another fundamental aspect of turbulent flows, the phenomena of intermittency, and the associated anomalous scaling exponents. In the meantime, the theory of fluid equilibria has been developed to describe the large-scale structures that can emerge from turbulent cascades of two-dimensional and geophysical flows at a later time. And yet, despite all these successes, analytical treatments suffer from mathematical complexities. As a result, the utility of theoretical approaches has been limited to relatively idealized flows. On the other hand, in recent decades, computational abilities and experimental facilities have reached an unprecedented scale. Looking beyond the horizon, the imminent deployment of exascale supercomputers will generate complete datasets of the entire flow field of key benchmark flows, allowing researchers to extract additional measurements concerning fully developed, complex turbulent flow fields far beyond those available from the statistical closure theories. Some other developments that could potentially influence the future course of turbulence theories include the advancement of machine learning, artificial intelligence, and data science; likely disruptions arising from the advent of quantum computation; and the increasingly prominent role of turbulence research in providing more accurate climate scientific data. Finally, turbulence theorists can leverage these developments by asking the right questions and developing advanced, sophisticated frameworks that will be able to predict and correlate vast amounts of data from the other two components of the trinity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

An Eulerian crystal plasticity framework for modeling large anisotropic deformations in energetic materials under shocks

Here, this paper demonstrates a novel Eulerian computational framework for modeling anisotropic elastoplastic deformations of organic crystalline energetic materials (EM) under shocks. While Eulerian formulations are advantageous for handling large deformations, constitutive laws in such formulations have been limited to isotropic elastoplastic models, which may not fully capture the shock response of crystalline EM. The present Eulerian framework for high-strain rates, large deformation material dynamics of EM incorporates anisotropic isochoric elasticity via a hypo-elastic constitutive law and visco-plastic single-crystal models. The calculations are validated against atomistic calculations and experimental data and benchmarked against Lagrangian (finite element) crystal plasticity computations for shock-propagation in a monoclinic organic crystal, octahydro-1,3,5,7-tetranitro-1,3,5,7 tetrazocine (β-HMX). The Cauchy stress components and the resolved shear stresses calculated using the present Eulerian approach are shown to be in good agreement with the Lagrangian computations for different crystal orientations. The Eulerian framework is then used for computations of shock-induced inert void collapse in β-HMX to study the effects of crystal orientations on hotspot formation under different loading intensities. The computations show that the hotspot temperature distributions and the collapse profiles are sensitive to the crystal orientations at lower impact velocities (viz., 500 m/s); when the impact velocity is increased to 1000 m/s, the collapse is predominantly hydrodynamic and the role of anisotropy is modest. The present methodology will be useful to simulate energy localization in shocked porous energetic material microstructures and other situations where large deformations of single and polycrystals govern the thermomechanical response.

42 ENGINEERING↗