Computational Studies of Statistical-Mechanical Models in Electrochemical Materials Science

9981815 Rikvol这笔赠款支持对一类电化学问题的数值研究。选择这些问题是为了解决计算桥梁在广泛的时间尺度上的智力需求，从微观时间尺度上的现象，如吸附、解吸和扩散，到发生在几秒钟或更长时间内的真实催化化学反应。所研究的特殊体系是铜与硫酸盐在金上的共吸附，卤化物在银和金上的吸附，硫化物在贵金属电极上的吸附。这些项目包括对这些系统的特性的具体考虑，以及为广泛的时间范围开发算法。这个问题是以分层的方式解决的，使用几皮秒或纳秒的小连续系统的模拟来确定输入参数，用于利用现代算法达到宏观时间的格子气体系统的蒙特卡罗模拟的输入。预计这项研究将有助于更好地理解电极-电解液界面的非平衡过程，并将导致基于电化学的新产品和新工艺的开发。表面电化学以多种方式为社会做出贡献。有金属生产、电镀、防腐、储能系统和催化等涉及固体催化剂的过程。这笔赠款支持为研究开发工具的研究，并研究在很短(几乎原子尺度的运动)时间尺度上发生的长时间(秒或更长)的现象。整个项目是数值的，在一个尺度上的计算加入到更大时间尺度的计算中，最终导致在宏观时间尺度上描述电化学过程。

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.***