An Off-lattice Model for Br Electrodeposition on Au(100): from DFT to Experiment

Since Br adsorption on Au(100) displays an incommensurate ordered phase, a lattice-gas treatment of the adlayer configurations is not reliable. We therefore use density functional theory slab calculations to determine the parameters necessary for the construction of an off-lattice model. We compute and analyze the total energy and electron density as the lateral Br position and coverage are varied. This allows the calculation of the corrugation potential, the short-range lateral interactions, the dipole moment (long-range interactions), and the residence charge. From these parameters, we construct an off-lattice model with no freely adjustable parameters. The simulation results compare remarkably well with experimental results.Comment: 42 pages, 15 embedded figures, submitted to Surface Scienc

Exact and approximate boundary data interpolation in the finite element method

Matching boundary data exactly in an elliptic problem avoids one of Strang's "variational crimes". (Strang and Fix (1973)). Supporting numerical evidence for this procedure is given by Marshall and Mitchell (1973), who considered the solution of Laplace's equation with Dirichlet boundary data by bilinear elements over squares and measured the errors in the L2 norm. Then Marshall and Mitchell (1978) obtained some surprising results: for certain triangular elements, matching the boundary data exactly produced worse results than the usual procedure of interpolating the boundary data

Determination of the basic timescale in kinetic Monte Carlo simulations by comparison with cyclic-voltammetry experiments

While kinetic Monte Carlo simulations can provide long-time simulations of the dynamics of physical and chemical systems, it is not yet possible in general to identify the inverse Monte Carlo attempt frequency with a physical timescale. Here we demonstrate such an identification by comparing simulations with experimental data. Using a dynamic lattice-gas model for the electrosorption of Br on Ag(100), we measure the scan-rate dependence of the separation between positive-and negative-going peaks in cyclic-voltammetry (CV) and compare simulated and experimental peak separations. By adjusting the Monte Carlo attempt frequency, good agreement between simulated and experimental peak separations is achieved. It is also found that the uniqueness of such a determination is dependent on the relative values of the adsorption/desorption and diffusion free-energy barriers.Comment: Accepted for publication in Surface Science Letters,8 pages, 4 figure

Monte Carlo Methods for Equilibrium and Nonequilibrium Problems in Interfacial Electrochemistry

We present a tutorial discussion of Monte Carlo methods for equilibrium and nonequilibrium problems in interfacial electrochemistry. The discussion is illustrated with results from simulations of three specific systems: bromine adsorption on silver (100), underpotential deposition of copper on gold (111), and electrodeposition of urea on platinum (100).Comment: RevTex, 14 pages, 8 figures. To appear in book _Interfacial Electrochemisty

Revitalizing the First-Suburbs: The Importance of the Social Capital-Community Development Link in Suburban Neighborhood Revitalization — A Case Study

This article examines the link between social capital and community development. The purpose is to increase the understanding of social capital and its role and function in the neighborhood revitalization process within first-suburbs (also known as inner-ring suburbs). In doing so, it briefly outlines the challenges of the first-suburbs, in light of suburban decline. It also addresses the role and function of social capital as a community development tool within the first-suburbs. Finally, this piece provides case study examples describing the context in which first-suburban communities mobilize and use their social capital to implement community development initiatives, with the focus on the Greater Cincinnati region

Motivating and Leading Today\u27s Workforce

This thesis will focus on the study of motivation tactics used by American companies in reaching their two most important goals - goals which are one, to grow and expand by increasing profits and two, to stay in business. Organizations are finding that they cannot survive and prosper merely by laying off employees and restructuring . Events are unraveling at a dramatic pace, and businesses are no longer able to compete globally. Companies must begin to think long term if they are to meet their goals. Downsizing and restructuring are resulting in poor employee morale, and reduction of quality in products and services. Competitive businesses realize that their customers are searching for the highest quality products at the best price. Similarly, the best employees will seek a work environment that offers security . Organizations must discard management methods and approaches that do not fit with rapid change and adapt practices that help make the organization and its employees winners . This study will (1), investigate the theories and methods that have been used successfully and (2) provide a manual to assist mangers to utilize the companies human resources, while establishing adequate controls to organizations so that management can be confident that the motivators being used to inspire innovation and creativity are not exposing the business to excessive risks or inviting behavior that could damage the organizations integrity