On the behavior of pliable plate dynamics in wind : application to vertical axis wind turbines

Numerous studies have shown that flexible materials improve resilience and durability of a structure. Several studies have investigated the behavior of elastic plates under the influence of a free stream, such as studies of the fluttering flag and others of shape reconfiguration, due to a free stream.

The principle engineering contribution of this thesis is the design and development of a vertical axis wind turbine that features pliable blades which undergo various modes of behavior, ultimately leading to rotational propulsion of the turbine. The wind turbine design was tested in a wind tunnel and at the Caltech Laboratory for Optimized Wind Energy. Ultimately, the flexible blade vertical axis wind turbine proved to be an effective way of harnessing the power of the wind.

In addition, this body of work builds on the current knowledge of elastic cantilever plates in a free stream flow by investigating the inverted flag. While previous studies have focused on the fluid structure interaction of a free stream on elastic cantilever plates, none had studied the plate configuration where the trailing edge was clamped, leaving the leading edge free to move. Furthermore, the studies presented in this thesis establish the geometric boundaries of where the large-amplitude flapping occurs.

Development and Application of Embedding Methods for the Simulation of Large Chemical Systems

The high computational cost of correlated wavefunction theory (WFT) calculations has motivated the development of numerous methods to partition the description of large chemical systems into smaller subsystem calculations. For example, WFT-in-DFT embedding methods facilitate the partitioning of a system into two subsystems: a subsystem A that is treated using an accurate WFT method, and a subsystem B that is treated using a more efficient Kohn-Sham density functional theory (KS-DFT) method. Representation of the interactions between subsystems is non-trivial, and often requires the use of approximate kinetic energy functionals or computationally challenging optimized effective potential calculations; however, it has recently been shown that these challenges can be eliminated through the use of a projection operator. This dissertation describes the development and application of embedding methods that enable accurate and efficient calculation of the properties of large chemical systems.

Chapter 1 introduces a method for efficiently performing projection-based WFT-in-DFT embedding calculations on large systems. This is accomplished by using a truncated basis set representation of the subsystem A wavefunction. We show that naive truncation of the basis set associated with subsystem A can lead to large numerical artifacts, and present an approach for systematically controlling these artifacts.

Chapter 2 describes the application of the projection-based embedding method to investigate the oxidative stability of lithium-ion batteries. We study the oxidation potentials of mixtures of ethylene carbonate (EC) and dimethyl carbonate (DMC) by using the projection-based embedding method to calculate the vertical ionization energy (IE) of individual molecules at the CCSD(T) level of theory, while explicitly accounting for the solvent using DFT. Interestingly, we reveal that large contributions to the solvation properties of DMC originate from quadrupolar interactions, resulting in a much larger solvent reorganization energy than that predicted using simple dielectric continuum models. Demonstration that the solvation properties of EC and DMC are governed by fundamentally different intermolecular interactions provides insight into key aspects of lithium-ion batteries, with relevance to electrolyte decomposition processes, solid-electrolyte interphase formation, and the local solvation environment of lithium cations.