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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

3D Simulations Capture the Persistent Low-Mode Asymmetries Evident in Laser-Direct-Drive Implosions on OMEGA

Spherical implosions in Inertial Confinement Fusion (ICF) are inherently sensitive to perturbations that may arise from experimental constraints and errors. Control and mitigation of low-mode (long wavelengths) perturbations is a key milestone to improving implosion performances. Here, we present the first 3-D radiation-hydrodynamic simulations of directly driven ICF implosions with an inline package for polarized Crossed-Beam Energy Transfer (CBET). Simulations match bang times, yields (separately accounting for laser-induced high modes and fuel age), hot spot flow velocities and direction, for which polarized CBET contributes to the systematic flow orientation evident in the OMEGA implosion database. Current levels of beam mispointing, imbalance, target offset and asymmetry from polarized CBET degrade yields by more than 40%. The effectiveness of two mitigation strategies for low-modes is explored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Exploratory Modeling and Simulation of the Evolutionary Dynamics of Single-Stranded RNA Virus Populations

Infection, replication and mutation govern the population dynamics of viruses and are the key mechanisms driving their evolution. In particular, RNA viruses (such as the causative agents of Ebola, Dengue, Zika, West Nile, and SARS) have the highest mutation rates which enable them to form highly diverse populations within a single host, evade immune responses and develop resistances to drugs. Understanding the complexity of virus evolution is crucial for developing reliable countermeasures. We present an exploratory simulation model to study the evolution of heterogeneous virus populations in heterogeneous cell environments. This is a unique model that operates at three scales and captures the core mechanisms of the evolutionary process. To the best of our knowledge, this is the first HPC-based simulation of its kind.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Direct Numerical Simulation of the Flow through a Randomly Packed Pebble Bed

The proposition for molten salt and high-temperature gas-cooled reactors has increased the focus on the dynamics and physics in randomly packed pebble beds. Research is being conducted on the validity of these designs as a possible contestant for the fourth-generation nuclear power systems. A detailed understanding of the coolant flow behavior is required in order to ensure proper cooling of the reactor core during normal and accident conditions. In order to increase the understanding of the flow through these complex geometries and enhance the accuracy of lower-fidelity modeling, high-fidelity approaches such as direct numerical simulation (DNS) can be utilized. Nek5000, a spectral-element computational fluid dynamics (CFD) code, was used to develop DNS fluid flow data. The flow domain consisted of 147 pebbles enclosed by a bounding wall. In the work presented, the Reynolds numbers ranged from 430 to 1050 based on the pebble diameter and inlet velocity. Characteristics of the flow domain such as volume averaged porosity, axial porosity, and radial porosity were studied and compared with correlations available in the literature. Friction factors from the DNS results for all Reynolds numbers were compared with correlations in the literature. The first- and second-order statistics show good agreement with the available experimental data. Turbulence length scales were analyzed in the flow. Reynolds stress anisotropy was characterized by utilizing invariant analysis. Overall, the results of the analysis in this study provide deeper understanding of the flow behavior and the effect of the wall in packed beds.

Yildiz, Mustafa Alper↗
DOE OSTI2017

Local-Scale Simulations of Nucleate Boiling on Micrometer Featured Surfaces: Preprint

A high-fidelity computational fluid dynamics (CFD)-based model for bubble nucleation of the refrigerant HFE7100 on micrometer-featured surfaces is presented in this work. The single-fluid incompressible Navier-Stokes equations, along with energy transport and natural convection effects are solved on a featured surface resolved grid. An a priori cavity detection method is employed to convert raw profilometer data of a surface into well-defined cavities. The cavity information and surface morphology are represented in the CFD model by geometric mesh deformations. Surface morphology is observed to initiate buoyancy-driven convection in the liquid phase, which in turn results in faster nucleation of cavities. Simulations pertaining to a generic rough surface show a trend where smaller size cavities nucleate with higher wall superheat. This local-scale model will serve as a self-consistent connection to larger device scale continuum models where local feature representation is not possible.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A Kinetic Monte Carlo Approach for Simulating Cascading Transmission Line Failure

In this work, cascading transmission line failures are studied through a dynamical model of the power system operating under fixed conditions. The power grid is modeled as a stochastic dynamical system where first-principles electromechanical dynamics are excited by small Gaussian disturbances in demand and generation around a specified operating point. In this context, a single line failure is interpreted in a large deviation context as a first escape event across a surface in phase space defined by line security constraints. The resulting system of stochastic differential equations admits a transverse decomposition of the drift, which leads to considerable simplification in evaluating the quasipotential (rate function) and, consequently, computation of exit rates. Tractable expressions for the rate of transmission line failure in a restricted network are derived from large deviation theory arguments and validated against numerical simulations. Extensions to realistic settings are considered, and individual line failure models are aggregated into a Markov model of cascading failure inspired by chemical kinetics. Cascades are generated by traversing a graph composed of weighted edges representing transitions to degraded network topologies. Numerical results indicate that the Markov model can produce cascades with qualitative power-law properties similar to those observed in empirical cascades.

Kinetic Monte Carlo, rare events, Cascading Failur↗
DOE OSTI2017

Simulating and Estimating the Behavior of a Neuromorphic Co-Processor

Neuromorphic computing represents one technology likely to be incorporated into future supercomputers. In this work, we present initial results on a potential neuromorphic co-processor, including a preliminary device design that includes memristors, estimates on energy usage for the co-processor, and performance of an on-line learning mechanism. We also present a high-level co-processor simulator used to estimate the performance of the neuromorphic co-processor on real applications. We discuss future use-cases of a potential neuromorphic co-processor in the supercomputing environment, including as an accelerator for supervised learning and for unsupervised, on-line learning tasks. Finally, we discuss plans for future work.

Schuman, Catherine↗
DOE OSTI2015

Thermal Interface Conductance Between Aluminum and Silicon by Molecular Dynamics Simulations

The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The findings demonstrate the size dependence of the interface thermal conductance and the effect of electron–phonon coupling on the interface thermal conductance. To understand the mechanism of interface resistance, the vibration power spectra are calculated. We postulate that the atomic level disorder near the interface is an important aspect of interfacial phonon transport, which leads to a modification of the phonon states near the interface. There, the vibrational spectrum near the interface greatly differs from the bulk. This change in the vibrational spectrum affects the results predicted by AMM and DMM theories and indicates new physics is involved with phonon transport across interfaces.

42 ENGINEERING↗
DOE OSTI2017

Comparison and Assessment of Three Advanced Land Surface Models in Simulating Terrestrial Water Storage Components over the United States

In preparation for next generation North American Land Data Assimilation System (NLDAS), 3 three advanced land surface models (CLM4.0, Noah-MP, and CLSM-F2.5) were run from 1979 4 to 2014 within the NLDAS-based framework. Monthly total water storage anomaly (TWSA) and 5 its individual water storage components were evaluated against satellite-based and in situ 6 observations, and reference reanalysis products at basin-wide and statewide scales. In general, all 7 three models are able to reasonably capture the monthly and interannual variability and 8 magnitudes for TWSA. However, contributions of the anomalies of individual water 9 components to TWSA are very dependent on the model and basin. A major contributor to the 10 TWSA is the anomaly of total column soil moisture content (SMCA) for CLM4.0 and Noah-MP 11 or groundwater storage anomaly (GWSA) for CLSM-F2.5 although other components such as 12 the anomaly of snow water equivalent (SWEA) also play some role. For each individual water 13 storage component, the models are able to capture broad features such as monthly and 14 interannual variability. However, there are large inter-model differences and quantitative 15 uncertainties in this study. Therefore, it should be thought of as a preliminary synthesis and 16 analysis.

58 GEOSCIENCES↗
DOE OSTI2018

Development of a Kalman filter estimator for simulation and control of particulate matter distribution of a diesel catalyzed particulate filter

The knowledge of the temperature and particulate matter mass distribution is essential for monitoring the performance and durability of a catalyzed particulate filter. A catalyzed particulate filter model was developed, and it showed capability to accurately predict temperature and particulate matter mass distribution and pressure drop across the catalyzed particulate filter. However, the high-fidelity model is computationally demanding. Therefore, a reduced order multi-zone particulate filter model was developed to reduce computational complexity with an acceptable level of accuracy. In order to develop a reduced order model, a parametric study was carried out to determine the number of zones necessary for aftertreatment control applications. The catalyzed particulate filter model was further reduced by carrying out a sensitivity study of the selected model assumptions. The reduced order multi-zone particulate filter model with 5 × 5 zones was selected to develop a catalyzed particulate filter state estimator considering its computational time and accuracy. Next, a Kalman filter–based catalyzed particulate filter estimator was developed to estimate unknown states of the catalyzed particulate filter such as temperature and particulate matter mass distribution and pressure drop (Δ P) using the sensor inputs to the engine electronic control unit and the reduced order multi-zone particulate filter model. A diesel oxidation catalyst estimator was also integrated with the catalyzed particulate filter estimator in order to provide estimates of diesel oxidation catalyst outlet concentrations of NO 2 and hydrocarbons and inlet temperature for the catalyzed particulate filter estimator. The combined diesel oxidation catalyst–catalyzed particulate filter estimator was validated for an active regeneration experiment. The validation results for catalyzed particulate filter temperature distribution showed that the root mean square temperature error by using the diesel oxidation catalyst–catalyzed particulate filter estimator is within 3.2 °C compared to the experimental data. Similarly, the Δ P estimator closely simulated the measured total Δ P and the estimated cake pressure drop error is within 0.2 kPa compared to the high-fidelity catalyzed particulate filter model.

Engineering↗
DOE OSTI2021

Novel Geochemistry Determined from High Pressure, High Temperature Simulation Experiments of Hydraulic Fracture Test Site 2

A standard method in unconventional oil and gas production is the process of hydraulic fracturing followed by a shut-in period, during which the fracture fluid remains pressurized in the reservoir for up to three weeks before production begins. Despite this widely used process, very little is known about what occurs in the reservoir during this shut-in process. In order to properly delineate potential reservoir reactions that may occur during shut-in that would lead to corrosion and scaling events, experiments were conducted in high pressure, high temperature reactors to simulate conditions of the Wolfcamp Formation in the Delaware Basin. Experimental design allowed the assessment of the effect of proppant, microbiology, and time on the mineralogy and fluid chemistry in the reservoir. Results suggest the biggest impact on fluid chemistry and shale mineralogy during shut-in is time. Analyses demonstrate dissolution of the shale material, with maximum dissolved ions occurring after 7 days of the shut-in period. After 21 days, results suggest precipitation occurs. The Delaware Basin is demonstrated to be high in sulfate content, which further increases in the fluid due to dissolution reactions during shut-in. The pressure vessel experiments suggest there was no significant contribution to reactions from microbiology during the shut-in period. Furthermore, early production samples demonstrate a significant selection of the microorganism Caminicella, a genus of which has previously been correlated to corrosion and sulfide production. Results suggest shut-in conditions may provide high sulfate concentrations that could later be utilized by a shifted microbial community to drive potential well infrastructure failure. This is the first study to incorporate microbiology, mineralogy, and fluid chemistry to investigate the fundamental geochemical reactions that occur during shut-in and early phase production of the Delaware Downloaded from http://onepetro.org/URTECONF/proceedings-pdf/21URTC/2-21URTC/D021S032R001/2477425/urtec-2021-5219-ms.pdf/1 by Carol Worster on 28 February 2022 Basin. Results from this study can complement observations from the Hydraulic Fracture Test Site 2 observations

58 GEOSCIENCES↗
DOE OSTI2017

Molecular Dynamics Simulation of Fission Fragment Damage in Nuclear Fuel and Surrogate Material

We have performed classical molecular dynamics simulations of swift heavy ion damage, typical of fission fragments, in nuclear fuel (UO2) for energy deposition per unit length of 3.9 keV/nm. We did not observe amorphization. The damage mainly consisted of isolated point defects. Only about 1% of the displacements occur on the uranium sublattice. Oxygen Frenkel pairs are an order of magnitude more numerous than uranium Frenkel pairs in the primary damage state. In contrast, previous results show that the ratio of Frenkel pairs on the two sublattices is close to the stoichiometric ratio in ceria. These differences in the primary damage state may lead to differences in radiation response of UO2 and CeO2.

Molecular dynamics, radiation damage in materials,↗
DOE OSTI2016

Simulating Fragmentation and Fluid-Induced Fracture in Disordered Media Using Random Finite-Element Meshes

Fracture and fragmentation are extremely nonlinear multiscale processes in which microscale damage mechanisms emerge at the macroscale as new fracture surfaces. Numerous numerical methods have been developed for simulating fracture initiation, propagation, and coalescence. In this paper, we present a computational approach for modeling pervasive fracture in quasi-brittle materials based on random close-packed Voronoi tessellations. Each Voronoi cell is formulated as a polyhedral finite element containing an arbitrary number of vertices and faces. Fracture surfaces are allowed to nucleate only at the intercell faces. Cohesive softening tractions are applied to new fracture surfaces in order to model the energy dissipated during fracture growth. The randomly seeded Voronoi cells provide a regularized discrete random network for representing fracture surfaces. The potential crack paths within the random network are viewed as instances of realizable crack paths within the continuum material. Mesh convergence of fracture simulations is viewed in a weak, or distributional, sense. The explicit facet representation of fractures within this approach is advantageous for modeling contact on new fracture surfaces and fluid flow within the evolving fracture network. Finally, applications of interest include fracture and fragmentation in quasi-brittle materials and geomechanical applications such as hydraulic fracturing, engineered geothermal systems, compressed-air energy storage, and carbon sequestration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

A Finite Element Model for Simulation of Carbon Dioxide Sequestration

We present a hydro-mechanical model, followed by stress, deformation, and shear-slip failure analysis for geological sequestration of carbon dioxide (CO2). The model considers the poroelastic effects by taking into account of the two-way coupling between the geomechanical response and the fluid flow process. Analytical solutions for pressure and deformation fields were derived for a typical geological sequestration scenario in our previous work. A finite element approach is introduced here for numerically solving the hydro-mechanical model with arbitrary boundary conditions. The numerical approach was built on an open-source finite element code Elmer, and results were compared to the analytical solutions. The shear-slip failure analysis was presented based on the numerical results, where the potential failure zone is identified. Information is relevant to the prediction of the maximum sustainable injection rate or pressure. The effects of caprock permeability on the fluid pressure, deformation, stress, and the shear-slip failure zone were also quantitatively studied. It was shown that a larger permeability in caprock and base rock leads to a larger uplift but a smaller shear-slip failure zone.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Whitepaper prepared for DOE Workshop on Integrated Simulations for Magnetic Fusion Energy Sciences: Topic E: Beyond interpretive simulations

Predictive simulations of magnetic confinement fusion and burning plasmas will require the quantification of all uncertainties and errors relating to the simulation capabilities. These include: discretization error (temporal and spatial); incomplete convergence error (nonlinear, linear, etc.); uncertainties in input data (initial conditions, boundary conditions, coefficients, thermo-physical properties, source terms, etc.); and uncertainties in the component models (the specific form and parameter values).13 Typically, there is a focus on model parameter uncertainties but uncertainties about which model to use and about the bias or discrepancy of a particular model (sometimes called model form error) often dominate parameter uncertainty. This whitepaper addresses the challenges of performing uncertainty quantification (UQ) for expensive computational models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Converting DYNAMO simulations to Powersim Studio simulations

DYNAMO is a computer program for building and running 'continuous' simulation models. It was developed by the Industrial Dynamics Group at the Massachusetts Institute of Technology for simulating dynamic feedback models of business, economic, and social systems. The history of the system dynamics method since 1957 includes many classic models built in DYANMO. It was not until the late 1980s that software was built to take advantage of the rise of personal computers and graphical user interfaces that DYNAMO was supplanted. There is much learning and insight to be gained from examining the DYANMO models and their accompanying research papers. We believe that it is a worthwhile exercise to convert DYNAMO models to more recent software packages. We have made an attempt to make it easier to turn these models into a more current system dynamics software language, Powersim © Studio produced by Powersim AS 2 of Bergen, Norway. This guide shows how to convert DYNAMO syntax into Studio syntax.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

NEK5000 Assessment Milestone Report: Single-Phase Natural Circulation using Direct Numerical Simulation (DNS) & Large Eddy Simulation (LES) Methods

This study evaluates the capabilities of the NEK5000 open-source code as an alternative to the commercially available software that is currently heavily relied upon. The first three case studies initiated the author with (1) the syntax and flow of the program, (2) varying initial and boundary conditions and (3) geometries of greater complexity & dimension. Case 1 studies transient conjugate heat transfer in the entry region of a pipe. Cases 2 & 3 simulate the natural convection flow in an enclosed differentially heated cavity (DHC) of two and three dimensions, respectively. The final case study, Case 4, produces three-dimensional single-phase natural convective flow using the Boussinesq approximation within a simplified representation of an aqueous homogeneous reactor system. The Boussinesq flow in Case 4 clearly depicts both Rayleigh-Taylor and Kelvin-Helmholtz instabilities qualitatively during post-processing analysis. Further analysis of Case 4, up to the point of a quasi-steady state (i.e. thermal-equilibrium condition), is done using the LES solver method in NEK5000. The volume-averaged solution temperatures, when compared between solvers, showed no significant difference. Due to its minimal compromise in fidelity of solution resolution and inexpensive computing cost, compared to the DNS solver, the LES solver is recommended for the current application. Methodology development for the four case studies are reported and a preliminary optimization study with different polynomial resolutions for Case 4 is addressed as a resource when performing future simulations using NEK5000. Hence, this report can be used as a reference starting point to the end user of NEK5000 for natural circulation phenomena in nuclear reactor safety applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

An Approach for Simulating Transport of Nonspherical, Sublimating Particles in Rarefied Gas Flows via the Direct Simulation Monte Carlo Method

This paper extends the particle Green’s function approach of Gallis et al. [Phys. Fluids 13, 3482–3492 (2001)] to compute the force and heat transfer on nonspherical, sublimating particles in rarefied gas flows. Green’s functions are derived for rods and plates, which are representative of ice particle shapes, and a numerical procedure is developed for computing the Green’s functions for a general discretized convex shape. Additionally, a sublimation model is developed to simulate the evolution of ice particles in rarefied gas flows. These models are implemented in a direct simulation Monte Carlo code and demonstrated for the case of ice-particle-laden hypersonic flow over a ramp.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Simulation of Wingtip Vortex Flows with Reynolds-Averaged Navier–Stokes and Scale-Resolving Simulation Methods

The simulation of wingtip vortex flows is reported on with Reynolds-averaged Navier–Stokes (RANS) equations and scale-resolving simulation (SRS) models. These range from turbulent viscosity and Reynolds-stress model (RSM) RANS closures, to hybrid and bridging SRS methods. The aim of the study was threefold: assess the relevance of replicating the experimental flow conditions, evaluate the numerical requisites of each mathematical model, and determine their modeling accuracy in prediction of a representative wingtip vortex flow. The selected problem is the flow around a NACA 0012 wing at 10 deg of angle of attack and Reynolds number of 4.60×10 6 . The results confirm the relevance of reproducing the experimental flow conditions, in particular at the inlet boundary where the flow is not uniform. For this reason, the evaluation of modeling errors using the available measurements requires the specification of the experimental inlet conditions. On the other hand, the quantification of the modeling error indicates that solely RANS–RSM can achieve an accurate representation of the flow dynamics. Whereas the well-recognized limitations of turbulent viscosity RANS closures to deal with solid-body rotation lead to the overprediction of turbulence and consequent rapid diffusion of the wingtip vortex, the predictive use of SRS methods may reveal excessively complex and demanding.

42 ENGINEERING↗