Algorithm development in computational electrochemistry

This thesis presents algorithm development in computational chemistry, and applies new computer science concepts to voltammetric simulation. To begin, this thesis discusses why algorithm development is necessary, and inherent problems found in commercial simulation solvers. As a result of this discussion, this thesis describes the need for simulators to keep abreast of recent computational developments. Algorithm development in this thesis is taken through stages. Chapter 3 applies known theory relating to the stripping voltammetry at a macroelectrode to the diffusional model of a microdisk, using finite difference and alternating direction implicit simulation techniques. Chapter 4 introduces the concept of parallel computing, and how computational hardware has developed recently to take advantage of out-of-order calculations, by processing them in parallel to reduce simulation time. The novel area of graphics card simulation for highly parallel algorithms is also explained in detail. Chapter 5 discusses the adaptation of voltammetric finite difference algorithms to a purely parallel format for simulation by explicit solution. Through explicit solution, finite difference algorithms are applied to electrode geometries which necessitate a three-dimensional solution - elliptical electrodes; square, rectangular, and microband electrodes; and dual microdisk electrodes in collector-generator mode. Chapter 6 introduces 'Random Walk' simulations, whereby individual particles in the simulation are modelled and their trajectories over time are calculated. The random walk technique in this thesis is improved for pure three-dimensional diffusion, and adapted to graphics cards, allowing up to a factor 4000 increase in speed over previous computational methods. This method is adapted to various systems of low concentration confined voltammetry (chapter 6.4) and single molecule detection, ultra low concentration cyclic voltammetry (chapter 6.5), and underpotential deposition of thallium on mobile silver nanoparticles (chapter 6.6). Overall, this thesis presents, and applies, a series of algorithm development concepts in computational electrochemistry.EThOS - Electronic Theses Online ServiceGBUnited Kingdo

A computational model of labor market participation with health shocks and bounded rationality

This paper presents a computational agent-based model of labor market participation, in which a population of agents, affected by adverse health shocks that impact the costs associated with working efforts, decides whether to leave the labor market and retire. This decision is simply taken by looking at the working behaviors of the other agents, comparing the respective levels of well-being and imitating the more advantageous decision of others. The analysis reveals that such mechanism of social learning and imitation suffices to replicate the existing empirical evidence regarding the decline in labor market participation of older people. As a consequence, the paper demonstrates that it is not necessary to assume perfect and unrealistic rationality at the individual level to reproduce a rational behavior in the aggregate

Health Insurance and Worker Retention in the Construction Industry

Health insurance, Job-lock, Construction industry,

Physical inactivity and working hour inflexibility: evidence from a U.S. sample of older men

Physical activity, Time allocation, Working hour restriction, I12, J22,