Dynamics of small cations in condensed matter systems from combined molecular dynamics and Monte Carlo simulations

结合分子动力学和蒙特卡罗模拟的凝聚态系统中小阳离子的动力学

• 批准号: 435886714
• 负责人: Professor Dr. Daniel Sebastiani
• 金额: --
• 依托单位: Arbeitsbereich Physikalische und Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/435886714?language=en
• 关键词: Dynamics; small; cations; condensed; matter

This proposal aims at the simulation of charge carrier transport (protons, Li ions) on mesoscopic time and length scales while still achieving quantum chemical accuracy at an atomistic resolution. On the one hand, local elementary processes shall be modeled with the highest achievable accuracy (electronic structure based), but on the other hand, large-scale phenomena such as structural defects shall be accounted for in the most realistic manner. To this aim, molecular dynamics simulation methods based on quantum chemical and force-field potential energy surfaces will be combined with a Monte-Carlo-approach for covering larger length- and time-scales. We will apply this methodology on timely challenges from the areas electrolysis (KOH solutions), fuel cells (proton conduction in membrane materials), and lithium batteries.

该提案旨在在介观时间和长度尺度上模拟载流子传输（质子、锂离子），同时仍以原子分辨率实现量子化学精度。一方面，应以可达到的最高精度（基于电子结构）对局部基本过程进行建模，但另一方面，应以最现实的方式考虑结构缺陷等大规模现象。为此，基于量子化学和力场势能面的分子动力学模拟方法将与蒙特卡罗方法相结合，以覆盖更大的长度和时间尺度。我们将应用这种方法来应对电解（KOH 溶液）、燃料电池（膜材料中的质子传导）和锂电池领域的及时挑战。