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This paper presents a numerical framework for automating the design of lithium-ion cells to maximize cell energy density while meeting specific power density requirements. The various processes in a battery cell are simulated using a physics-based electrochemistry model. The design is automatically performed by coupling the battery model with a gradient-based optimization algorithm. We demonstrate the potential for gradient-based optimization by applying this framework to optimize the design of a lithium-ion cell with spinel manganese dioxide cathode and meso-carbon micro beads (MCMB) anode for a range of power requirements. Results indicate that variations in the electrode thickness and porosity at optimal cell designs can be quantified via active mass ratios and it is found that the active mass ratios for optimal cell designs are independent of discharge rate. (C) 2013 The Electrochemical Society. All rights reserved.

Successful modeling and/or design of thermo-fluid and energy systems often requires one to address the impact of multiple "design variables" on the prescribed outcome. There are often multiple, competing objectives based on which we assess the outcome of optimization. Since accurate, high fidelity models are typically time consuming and computationally expensive, comprehensive evaluations can be conducted only if an efficient framework is available. Furthermore, informed decisions of model/hardware's overall performance rely on an adequate understanding of the global, not local, sensitivity of the individual design variables on the objectives. The surrogate-based approach, which involves approximating the objectives as continuous functions of design variables from limited data, offers a rational framework to reduce the number of important input variables, i.e., the dimension of a design or modeling space. In this paper, we discuss the fundamental issues that arise in surrogate-based analysis and optimization, highlighting concepts, methods, techniques, as well as practical implications. To aid the discussions of the issues involved, we will summarize recent efforts in investigating cryogenic cavitating flows, active flow control based on dielectric barrier discharge concepts, and Li-ion batteries. Copyright © 2011 by ASME.

Successful modeling and/or design of engineering systems often requires one to address the impact of multiple

The extension of Li-ion batteries, from portable electronics to hybrid and electric vehicles, is significant. Developing a better understanding of the role of material properties and manipulating the morphology of the particle clusters comprising Li-ion electrodes could lead to potential opportunities for attaining higher performance goals, for which the effect of both material properties and morphology needs to be considered in a physics-based model. In this work, different particle packing arrangements are analyzed for the calculation of effective transport properties and reaction density that appear in the porous-electrode formulation due to the volume-averaging process. Surrogate-based analysis is used to systematically construct and validate reduced-order models for species transport at the particle-electrolyte interface. The low effective solid transport predicted through microscale modeling indicates the effect of packing arrangement and tortuosity, an aspect not captured by the Bruggeman's relation. Particle cluster simulations reveal a Li-ion flux quantitatively different than that predicted by the porous-electrode model due to the variation of overpotential at the microscale. The present study offers a first-step towards integration of the effect of microstructure into a macroscale simulation. (C) 2011 The Electrochemical Society. [DOI: 10.1149/1.3560441] All rights reserved.

Intercalation-induced stress and heat generation inside Li-ion battery cathode (LiMn2 O4) particles under potentiodynamic control are simulated in this paper. We combined analyses of transport and kinetics in determining resulting stresses, which arise from concentration gradients in cathode particles, and heat generation. Two peaks in boundary reaction flux, and resulting stresses, were determined from the modeling of electrochemical kinetics and diffusion, using intrinsic material properties (resulting in two plateaus in the open-circuit potential) and the applied potential. Resistive heating was identified as the most important heat generation source. To probe the impact of the particle shape (equivalent radius and aspect ratio of an ellipsoidal particle) and the potential sweep rate on stress and heat generation, a surrogate-based analysis was also conducted. The systematic study showed that both intercalation-induced stress and time-averaged resistive heat generation rate increase with particle radius and potential sweep rate. Intercalation-induced stress increases first, then decreases as the aspect ratio of an ellipsoidal particle increases, whereas time-averaged resistive heat generation rate decreases as aspect ratio increases. This surrogate-based analysis suggests that ellipsoidal particles with larger aspect ratios are preferred over spherical particles, in improving battery performance when stress and heat generation are the only factors considered. © 2008 The Electrochemical Society.

Severe, particle-level strains induced during both production and cycling have been putatively linked to lifetime limiting damage in lithium-ion cells. Because of the presently unknown contributions of manufacturing and intercalation induced stresses in Li cells, this correlation is critical in determining optimal materials and manufacturing methods for these cells. Both global and localized loads must be estimated, in order to select materials able to resist fracture. Here, we select the LiMn2 O4 system for study. We present results of a set of simulation techniques, ranging from one-dimensional finite difference simulations of spherical particles, to fully three-dimensional (3D) simulations of ellipsoidal particles, to systematically study the intercalation-induced stresses developed in particles of various shapes and sizes, with the latter 3D calculations performed using a commercial finite element code. Simulations of spherical particles show that larger particle sizes and larger discharge current densities give larger intercalation-induced stresses. Simulations of ellipsoidal particles show that large aspect ratios are preferred to reduce the intercalation-induced stresses. In total, these results suggest that it is desirable to synthesize electrode particles with smaller sizes and larger aspect ratios to reduce intercalation-induced stress during cycling of lithium-ion batteries. © 2007 The Electrochemical Society.