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Support Vector Machines for Estimating Decision Boundaries with Numerical Simulations

Walsh, Timothy W.; Aquino, Wilkins A.; Kurzawski, Andrew K.; McCormick, Cameron M.; Sanders, Clay M.; Smith, Chandler B.; Treweek, Benjamin T.

Many engineering design problems can be formulated as decisions between two possible options. This is the case, for example, when a quantity of interest must be maintained below or above some threshold. The threshold thereby determines which input parameters lead to which option, and creates a boundary between the two options known as the decision boundary. This report details a machine learning approach for estimating decision boundaries, based on support vector machines (SVMs), that is amenable to large scale computational simulations. Because it is computationally expensive to evaluate each training sample, the approach iteratively estimates the decision boundary in a manner that requires relatively few training samples to glean useful estimates. The approach is then demonstrated on three example problems from structural mechanics and heat transport.

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Inverse Methods - Users Manual 5.6

Walsh, Timothy W.; Akcelik, Volkan A.; Aquino, Wilkins A.; McCormick, Cameron M.; Sanders, Clay M.; Treweek, Benjamin T.; Kurzawski, Andrew K.; Smith, Chandler B.

The inverse methods team provides a set of tools for solving inverse problems in structural dynamics and thermal physics, and also sensor placement optimization via Optimal Experimental Design (OED). These methods are used for designing experiments, model calibration, and verfication/validation analysis of weapons systems. This document provides a user's guide to the input for the three apps that are supported for these methods. Details of input specifications, output options, and optimization parameters are included.

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Soot Predictions with a Laminar Flamelet Combustion Model in SIERRA/Fuego on a Coflow Scenario

Kurzawski, Andrew K.; Hansen, Michael A.; Hewson, John C.

This report describes an assessment of flamelet based soot models in a laminar ethylene coflow flame with a good selection of measurements suitable for model validation. Overall flow field and temperature predictions were in good agreement with available measurements. Soot profiles were in good agreement within the flame except for near the centerline where imperfections with the acetylene-based soot-production model are expected to be greatest. The model was challenged to predict the transition between non-sooting and sooting conditions with non-negligible soot emissions predicted even down to small flow rates or flame sizes. This suggests some possible deficiency in the soot oxidation models that might alter the amount of smoke emissions from flames, though this study cannot quantify the magnitude of the effect for large fires.

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LIM1TR: Lithium-Ion Modeling with 1-D Thermal Runaway (V.1.0)

Kurzawski, Andrew K.; Shurtz, Randy S.

LIM1TR (Lithium-Ion Modeling with 1-D Thermal Runaway) is an open-source code that uses the finite volume method to simulate heat transfer and chemical kinetics on a quasi 1-D domain. The target application of this software is to simulate thermal runaway in systems of lithium-ion batteries. The source code for LIM1TR can be found at https://github.com/ajkur/lim1tr. This user guide details the steps required to create and run simulations with LIM1TR starting with setting up the Python environment, generating an input file, and running a simulation. Additional details are provided on the output of LIM1TR as well as extending the code with custom reaction models. This user guide concludes with simple example analyses of common battery thermal runaway scenarios. The corresponding input files and processing scripts can be found in the “Examples” folder in the on-line repository, with select input files included in the appendix of this document.

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DNS/LES Study of Representative Wall-Bounded Turbulent Flows using SIERRA/Fuego

Koo, Heeseok K.; Hewson, John C.; Brown, Alexander B.; Knaus, Robert C.; Kurzawski, Andrew K.; Clemenson, Michael D.

This report summarizes a series of SIERRA/Fuego validation efforts of turbulent flow models on canonical wall-bounded configurations. In particular, direct numerical simulations (DNS) and large eddy simulations (LES) turbulence models are tested on a periodic channel, a periodic pipe, and an open jet for which results are compared to the velocity profiles obtained theoretically or experimentally. Velocity inlet conditions for channel and pipe flows are developed for application to practical simulations. To show this capability, LES is performed over complex terrain in the form of two natural hills and the results are compared with other flow solvers. The practical purpose of the report is to document the creation of inflow boundary conditions of fully developed turbulent flows for other LES calculations where the role of inflow turbulence is critical.

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Predicting cell-to-cell failure propagation and limits of propagation in lithium-ion cell stacks

Proceedings of the Combustion Institute

Kurzawski, Andrew K.; Torres-Castro, Loraine T.; Shurtz, Randy S.; Lamb, Joshua H.; Hewson, John C.

Thermal runaway of Li-ion batteries is a risk that is magnified when stacks of lithium-ion cells are used for large scale energy storage. When limits of propagation can be identified so that systems can be designed to prevent large scale cascading failure even if a failure does occur, these systems will be safer. The prediction of cell-to-cell failure propagation and the propagation limits in lithium-ion cell stacks were studied to better understand and identify safe designs. A thermal-runaway model was considered based on recent developments in thermochemical source terms. Propagating failure was characterized by temperatures above which calorimetry data is available. Results showed high temperature propagating failure predictions are too rapid unless an intra-particle diffusion limit is included, introducing a Damköhler number limiter into the rate expression. This new model form was evaluated against cell-to-cell failure propagation where the end cell of a stack is forced into thermal runaway through a nail-induced short circuit. Limits of propagation for this configuration are identified. Results showed cell-to-cell propagation predictions are consistent with measurements over a range of cell states of charge and with the introduction of metal plates between cells to add system heat capacity representative of structural members. This consistency extends from scenarios where propagation occurs through scenarios where propagation is prevented.

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Passive Mitigation of Cascading Propagation in Multi-Cell Lithium Ion Batteries

Journal of the Electrochemical Society

Torres-Castro, Loraine T.; Kurzawski, Andrew K.; Hewson, John C.; Lamb, Joshua H.

The heat generated during a single cell failure within a high energy battery system can force adjacent cells into thermal runaway, creating a cascading propagation effect through the entire system. This work examines the response of modules of stacked pouch cells after thermal runaway is induced in a single cell. The prevention of cascading propagation is explored on cells with reduced states of charge and stacks with metal plates between cells. Reduced states of charge and metal plates both reduce the energy stored relative to the heat capacity, and the results show how cascading propagation may be slowed and mitigated as this varies. These propagation limits are correlated with the stored energy density. Results show significant delays between thermal runaway in adjacent cells, which are analyzed to determine intercell contact resistances and to assess how much heat energy is transmitted to cells before they undergo thermal runaway. A propagating failure of even a small pack may stretch over several minutes including delays as each cell is heated to the point of thermal runaway. This delay is described with two new parameters in the form of gap-crossing and cell-crossing time to grade the propensity of propagation from cell to cell.

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Transient and Steady-State Inverse Problems in Sierra/Aria

Wagman, Ellen B.; Kurzawski, Andrew K.; Bunting, Gregory B.; Walsh, Timothy W.; Aquino, Wilkins A.; Brunini, Victor B.

Inverse problems arise in a wide range of applications, whenever unknown model parameters cannot be measured directly. Instead, the unknown parameters are estimated using experimental data and forward simulations. Thermal inverse problems, such as material characterization problems, are often large-scale and transient. Therefore, they require intrusive adjoint-based gradient implementations in order to be solved efficiently. The capability to solve large-scale transient thermal inverse problems using an adjoint-based approach was recently implemented in SNL Sierra Mechanics, a massively parallel capable multiphysics code suite. This report outlines the theory, optimization formulation, and path taken to implement thermal inverse capabilities in Sierra within a unit test framework. The capability utilizes Sierra/Aria and Sierra/Fuego data structures, the Rapid Optimization Library, and an interface to the Sierra/InverseOpt library. The existing Sierra/Aria time integrator is leveraged to implement a time-dependent adjoint solver.

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38 Results
38 Results