Direct Dynamics for the Electrode-Electrolyte Interface

电极-电解质界面的直接动力学

• 批准号: 9522286
• 负责人: J. Woods Halley
• 金额: $ 27万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-12-01 至 2000-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9522286&HistoricalAwards=false
• 关键词: Direct; Dynamics; Electrode; Electrolyte; Interface

9522286 Halley This project constructs computational models to describe the electrode-electrolyte interface, with particular emphasis on models of metal electrodes and aqueous electrolytes. Using direct dynamics methods, which have not been applied to these interfaces by others before, the electronic structure of the constituents of the interface is recalculated at each step of the simulation of the atomic motion. More traditional methods are qualitatively incorrect because of the mobility of the molecules of the liquid. Preliminary work is being improved upon in several stages, beginning with the inclusion of nonlocal pseudopotentials and various computational improvements to study the potential dependence of the interfacial capacitance. The next stage studies the reconstruction of noble metal surfaces under potential control in electrochemical environments. The third stage investigates deposition and dissolution. Progress in the proposed directions will contribute to understanding chemical reactions at interfaces in diverse technological contexts, including catalysis, corrosion, electroplating, and the understanding, development, and improvement of microelectronic processing techniques and advanced batteries. %%% This project constructs computer models to describe the electrode-electrolyte interface, with particular emphasis on models of metal electrodes and aqueous electrolytes. Such interfaces are found in batteries, fuel cells, corrosive environments, and in the electronics industry. The investigators have developed preliminary computer codes of a type that no other has ever applied to such systems. Other, more conventional approaches fail because they do not do a good job describing the liquid. The project proceeds in three states of increasing complexity, eventually addressing the change in the structure of the metal surface, and adding material to or taking material away from the metal surface. Progress in the proposed directions will contr ibute to understanding chemical reactions at interfaces in diverse technological contexts, including catalysis, corrosion, electroplating, and the understanding, development, and improvement of microelectronic processing techniques and advanced batteries. ***

9522286哈雷这个项目建立了描述电极-电解液界面的计算模型，特别是金属电极和水溶液的模型。在模拟原子运动的每一步，都采用以前没有人应用于这些界面的直接动力学方法来重新计算界面组分的电子结构。由于液体分子的流动性，更传统的方法在性质上是不正确的。初步工作分几个阶段得到改进，首先包括非局部赝势和各种计算改进，以研究界面电容的潜在依赖性。下一阶段研究在电化学环境中在电位控制下重建贵金属表面。第三阶段研究沉积和溶解。建议方向的进展将有助于理解不同技术背景下界面上的化学反应，包括催化、腐蚀、电镀，以及微电子加工技术和先进电池的理解、发展和改进。这个项目构建了描述电极-电解液界面的计算机模型，特别强调了金属电极和水溶液的模型。这种接口可以在电池、燃料电池、腐蚀性环境和电子工业中找到。研究人员已经开发出一种初步的计算机代码，这种代码的类型是其他任何人从未应用过的。其他更传统的方法之所以失败，是因为它们没有很好地描述液体。该项目在三种日益复杂的状态下进行，最终解决金属表面结构的变化，以及向金属表面添加材料或从金属表面移除材料。建议方向的进展将有助于理解不同技术背景下界面上的化学反应，包括催化、腐蚀、电镀，以及微电子加工技术和先进电池的理解、发展和改进。***