Organic materials for the future

Atomistic MD simulations of polymer- and cellulose-based materials are performed to investigate the impact of ionic liquid on the morphology of systems. We will focus on the dynamics of the capacitive charging, which will provide us with the information of the mechanism of doping/dedopinng on the atomistic scale of the intrinsic capacitance in the presence of ionic liquid. The data from MD simulations of ion diffusions are large ensemble of stochastic trajectories. Naive visualization of all trajectories fills the space almost entirely. Building on the previous Vis-MCP on visualization of charge transport in organic solar cells we will construct abstract morphological networks as a backbone for the visualization of the ion diffusion using topological data analysis. Such a network can be used to aggregate important transport properties that serve as means for interaction on different levels of abstraction. The Vis-MCP research themes are particularly represented is interactive exploration and multi-scale analysis. Impact:The sub-project will be essential to make scientific breakthroughs by providing a visualization platform for complex data coming from MD simulations. It will bridge the gap between different scales (size and time) to disentangle the flow of data and highlight important correlation. It will be useful to help both fundamental research and industry to tackle the societal questions connected to energy and health in an era of environmental changes.

External funding and synergies: The theoretical simulation and modeling will be performed in a tight collaboration with the experimental groups at LOE (Energy Materials group, Printed Electronics group, Bioelectronics group) in Norrköping.