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

这一建议旨在模拟介观时间和长度尺度上的载流子输运(质子、锂离子)，同时仍能在原子分辨率下获得量子化学精度。一方面，局部基本过程应以可达到的最高精度(基于电子结构)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。我们将把这一方法应用于解决电解(氢氧化钾溶液)、燃料电池(膜材料中的质子传导)和锂电池等领域面临的及时挑战。

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.