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Molecular dynamics and kinetic Monte Carlo simulations of protonation dynamics in fuel cell membrane materials and membrane proteins

燃料电池膜材料和膜蛋白质子化动力学的分子动力学和动力学蒙特卡罗模拟

基本信息

批准号：
122839674
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
财政年份：
2009
资助国家：
德国
起止时间：
2008-12-31 至 2018-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/122839674?language=en
关键词：
Molecular dynamics kinetic Monte Carlo

项目摘要

In this project, we aim at addressing three main goals which are interconnected and directly linked to the results of the successful first funding period of this project.First, we will develop and implement a scale bridging method for the simulation of proton transport phenomena on extended time- and length-scales. The special feature of our approach is that we are able to keep the most relevant atomistic structural information from force-field and even ab-initio based molecular dynamics simulations (MD) during the upscaling. Specifically, we will use the trajectory data from the MD simulation as basis for the propagation matrix of a kinetic Monte Carlo scheme (kMC).On the application level, we will employ this combined MD/kMC scheme to simulate proton conduction in novel materials for proton exchange membrane fül cells (PEMFC) which withstand high temperatures (above 100 degree Celsius). In this way, we will be able to cross the restrictions regarding the length- and time-scales that we encountered during the first funding period of this project, which are dü to the inherent limits of the force-field and ab-initio molecular dynamics techniqüs.Complementary to this materials science direction, we will use the developments of QM/MM capping potentials from the first project phase to perform QM/MM molecular dynamics simulations of proton transport processes in a biologically very important membrane protein (the inflünza M2 proton channel). In this context, we will equally apply the combined MD/kMC approach to reach extended time and length scales.In summary, this project aims at creating a joint effort using concepts of theoretical chemistry and chemical modeling, in view of understanding ion transport phenomena from both materials science and biochemical systems in complex chemical environments.

在这个项目中，我们的目标是解决三个主要目标，这是相互关联的，并直接联系到该项目的成功的第一个资助期的结果。首先，我们将开发和实施一个扩展的时间和长度尺度上的质子输运现象的模拟规模桥接方法。我们的方法的特点是，我们能够保持最相关的原子结构信息，从力场，甚至从头计算的分子动力学模拟（MD）在升级。具体来说，我们将利用分子动力学模拟得到的轨道数据作为动力学蒙特卡罗方法（kMC）的传播矩阵的基础，在应用层面上，我们将利用MD/kMC方法模拟质子交换膜燃料电池（PEMFC）新型材料中的质子传导。通过这种方式，我们将能够跨越我们在该项目的第一个资助期间遇到的关于长度和时间尺度的限制，这是由于力场和从头算分子动力学技术的固有限制。我们将从项目第一阶段开始，利用QM/MM封顶潜力的发展来执行QM/MM。生物学上非常重要的膜蛋白（inflünza M2质子通道）中质子传输过程的MM分子动力学模拟。在这种情况下，我们将同样适用于组合MD/kMC方法，以达到延长的时间和长度scales.In总结，这个项目的目的是创建一个共同努力，使用理论化学和化学建模的概念，在理解离子传输现象从材料科学和生物化学系统在复杂的化学环境。