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

• Applicant: Professor Dr. Daniel Sebastiani
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2009 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 122839674

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.

• DFG Programme: Research Grants