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都起着重要作用，例如电化学，腐蚀和电催化。这些主题由于其对储能，燃料电池技术和选择性化学反应的重要性，因此近年来已发挥着核心作用。虽然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，计算机模拟可以在原子量表下提供有关基础过程的有价值信息，但是一个严重的问题是缺乏准确的和同时有效的潜力来描述原子相互作用。 该项目的目的是基于使用铜作为模型系统的密度功能理论开发一致的水和水 - 金属界面。电势将应用于没有应用外部偏置的水上旋转界面的结构和动力学特性的大规模分子动力学模拟。了解这些特性是对任何电化学过程的未来研究的重要先决条件。该项目的主要主题是水分子在表面的迁移率，缺陷的作用以及与溶剂接触的表面结构。