Direct Dynamics for the Electrode-Electrolyte Interface

9522286 Halley该项目构建计算模型来描述电极-电解质界面，特别强调金属电极和水性电解质的模型。 使用直接动力学方法，这还没有被应用到这些接口由其他人之前，电子结构的组成部分的接口被重新计算在每一步的原子运动的模拟。 由于液体分子的流动性，更传统的方法在定性上是不正确的。 初步工作正在改进后，在几个阶段，开始列入非局部赝势和各种计算的改进，以研究潜在的界面电容的依赖性。 下一阶段研究在电化学环境中在电位控制下贵金属表面的重构。 第三阶段研究沉积和溶解。 在所提出的方向的进展将有助于理解在不同的技术背景下，包括催化，腐蚀，电镀，和微电子加工技术和先进的电池的理解，开发和改进界面的化学反应。 本项目构建计算机模型来描述电极-电解质界面，特别强调金属电极和含水电解质的模型。 这样的界面在电池、燃料电池、腐蚀性环境和电子工业中被发现。 研究人员已经开发出了一种类型的初步计算机代码，其他人从未应用于此类系统。 其他更传统的方法失败了，因为它们不能很好地描述液体。 该项目在三个日益复杂的状态下进行，最终解决了金属表面结构的变化，并向金属表面添加材料或从金属表面去除材料。 所提出的方向的进展将有助于理解不同技术背景下的界面化学反应，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，开发和改进。 ***

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. ***