Computational Studies of Statistical-Mechanical Models in Electrochemical Materials Science

9981815 Rikvold该基金支持电化学中一类问题的数值研究。 选择的问题，以解决在广泛的时间尺度的计算桥梁的智力需求，从微观时间尺度的现象，如吸附，解吸和扩散的真实的催化化学反应发生在几秒钟或更长的时间。 所研究的具体系统是铜与硫酸盐共吸附在金上，卤化物在银上，金和硫属化物在贵金属电极上。 这些项目包括对这些系统特性的具体考虑，以及为广泛的时间尺度开发算法。 这个问题是解决在一个分层的方式，使用模拟的小连续系统在几个皮科或纳秒，以确定输入参数的Monte Carlo模拟的晶格气系统，可以达到宏观的时间与使用现代算法。 预计这项研究将导致对电极-电解质界面非平衡过程的更好理解，并将导致新的基于电化学的产品和工艺的开发。表面电化学在许多方面有助于社会福利。 有金属生产，电镀，防腐，储能系统和涉及固体催化剂的催化等工艺。 该补助金支持研究开发研究工具，并研究在很短（近原子尺度运动）时间尺度上发生的长时间（秒或更长时间）发生的现象。 整个项目是数值计算的，其中一个尺度的计算输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.***