Molecular Dynamics Studies of the Water-Copper Interface Using Neural Network Potentials

使用神经网络势的水-铜界面的分子动力学研究

• 批准号: 225657524
• 负责人: Professor Dr. Jörg Behler
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Chemie II
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/225657524?language=en
• 关键词: Molecular; Dynamics; Studies; Water; Copper

The water-metal interface plays an important role in many fields of research like, e.g., electrochemistry, corrosion and electrocatalysis. These topics have gained a central role in recent years due to their importance for energy storage, fuel cell technology and selective chemical reactions. While a large number of experimental studies has been carried out to date, a theoretical description of these systems is still hampered by the high level of complexity. In principle, computer simulations could provide valuable information about the underlying processes at the atomic scale, but a serious problem is the lack of accurate and at the same time efficient potentials to describe the atomic interactions. The goal of this project is the development of consistent neural network potentials for water and the water-metal interface based on density-functional theory using copper as model system. The potential will be applied to large-scale molecular dynamics simulations of the structural and dynamical properties of the water-copper interface without an applied external bias. Understanding these properties is an important prerequisite for future studies of any electrochemical process. Central topics of the project are the mobility of the water molecules at the surface, the role of defects, and the structure of the surface in contact with the solvent.

水-金属界面在许多研究领域中起着重要作用，例如，电化学、腐蚀和电催化。近年来，这些主题由于其对能量存储，燃料电池技术和选择性化学反应的重要性而获得了核心作用。虽然迄今为止已经进行了大量的实验研究，但这些系统的理论描述仍然受到高度复杂性的阻碍。原则上，计算机模拟可以提供有关原子尺度下的潜在过程的有价值的信息，但一个严重的问题是缺乏准确且同时有效的势来描述原子相互作用。 本计画的目标是以密度泛函理论为基础，以铜为模型系统，发展水及水-金属界面的一致性神经网路电位。的潜力将被应用到大规模的分子动力学模拟的结构和动力学性质的水-铜界面，而不施加外部偏压。了解这些性质是未来研究任何电化学过程的重要先决条件。该项目的中心主题是水分子在表面的流动性，缺陷的作用，以及与溶剂接触的表面结构。