Author's School

School of Engineering & Applied Science

Author's Department/Program

Energy, Environmental and Chemical Engineering


English (en)

Date of Award

Summer 9-1-2014

Degree Type


Degree Name

Doctor of Philosophy (PhD)

Chair and Committee

Venkat R. Subramanian


Electrochemical power sources, especially lithium ion batteries have become major players in various industrial sectors, with applications ranging from low power/energy demands to high power/energy requirements. But there are some significant issues existing for lithium ion systems which include underutilization, stress-induced material damage, capacity fade, and the potential for thermal runaway. Therefore, better design, operation and control of lithium ion batteries are essential to meet the growing demands of energy storage. Physics based modeling and simulation methods provide the best and most accurate approach for addressing such issues for lithium ion battery systems. This work tries to understand and address some of these issues, by development of physics based models and efficient simulation of such models for battery design and real time control purposes.

This thesis will introduce a model-based procedure for simultaneous optimization of design parameters for porous electrodes that are commonly used in lithium ion systems. The approach simultaneously optimizes the battery design variables of electrode porosities and thickness for maximization of the energy drawn for an applied current, cut-off voltage, and total time of discharge. The results show reasonable improvement in the specific energy drawn from the lithium ion battery when the design parameters are simultaneously optimized.

The second part of this dissertation will develop a 2-dimensional transient numerical model used to simulate the electrochemical lithium insertion in a silicon nanowire (Si NW) electrode. The model geometry is a cylindrical Si NW electrode anchored to a copper current collector (Cu CC) substrate. The model solves for diffusion of lithium in Si NW, stress generation in the Si NW due to chemical and elastic strain, stress generation in the Cu CC due to elastic strain, and volume expansion in the Si NW and Cu CC geometries. The evolution of stress components, i.e., radial, axial and tangential stresses in different regions in the Si NW are studied in details.

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms with an appropriate discretization or approximation for the solid phase diffusion within the electrode particle. One of the major difficulties in simulating Li-ion battery models is the need for simulating solid-phase diffusion in the second radial dimension r within the particle. It increases the complexity of the model as well as the computation time/cost to a great extent. This is particularly true for the inclusion of pressure induced diffusion inside particles experiencing volume change. Therefore, to address such issues, part of the work will involve development of efficient methods for particle/solid phase reformulation - (1) parabolic profile approach and (2) a mixed order finite difference method. These models will be used for approximating/representing solid-phase concentration variations within the active material. Efficiency in simulation of particle level models can be of great advantage when these are coupled with macro-homogenous cell sandwich level battery models.


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