Computational Studies of Statistical-Mechanical Models in Electrochemical Materials Science

点击翻译按钮获取中文摘要

9981815RikvoldThis grant supports a numerical study of a class of problems in Electrochemistry. The problems are chosen to address the intellectual needs of a computational bridge over a wide range of time scales, from the phenomena at microscopic time scales such as adsorption, desorption and diffusion to the real catalyzed chemical reactions taking place over seconds or longer. The specific systems studied are Copper coadsorbed with sulfates on gold, halides on Silver and Gold and chalcogenides on noble metal electrodes. The projects include the specific considerations of properties of these systems as well as development of algorithms for the vast range of time scales. The problem is addressed in a hierarchical manner, using simulations of small continuum systems over a few pico or nanoseconds to determine parameters for input in Monte Carlo simulations of lattice gas systems that can reach macroscopic times with the use of modern algorithms. It is expected that this research will result in improved understanding of non-equilibrium processes at electrode-electrolyte interface and will lead to the development of new, electrochemistry-based products and processes.%%%There are many ways in which surface electrochemistry contributes to the welfare of the society. There are processes like metal production, electroplating, corrosion protection, energy storage systems and catalysis involving solid catalysts. This grant supports research to develop tools for a study and studies the phenomena which occur at long times (seconds and longer) in terms of what happens at very short (nearly atomic scale motion) time scales. The entire project is numerical where calculations at one scale feed in to calculations at larger time scale in the end leading to a description of electrochemical processes at macroscopic time scales.***