Solid polymer electrolytes (SPEs) are promising materials for next-generation batteries. These electrolytes are promising alternatives to conventional liquid counterparts, but the low ionic conductivity at ambient temperatures is one of the main drawbacks. A better understanding of Li-ion conduction and ion-pairing and their interplay between polymer dynamics and coordination chemistry in SPEs could provide an insight to improve the ionic conductivity. These properties are very difficult to assess using experimental methodology, as they need atomistic scale and fast time scales. Therefore, molecular dynamics (MD) simulations plays a key role to understand the transport mechanism and to provide a rational design. As part of my PhD studies, I will thus focus on different tasks within the polymer electrolyte area, where the results from the MD studies could benefit the novel and highly promising experimental work. The computational resources will be used to store the data from following studies: (1) To study the effect of solvent polarity on the Li+ transportation in PEO-LiTFSI systems. The scaling of the solvent polarity of the system will be a key issue for understanding how Li+ transport is correlated to salt aggregation, ion pairing, ion-ion correlations and ionic conductivity. (2) To investigate the ionic transport and coordination mechanisms in polycarbonate and polyester electrolytes. These polymer electrolytes have cationic transference numbers much higher (>0.5) than conventional polyethers (0.1-0.2). Understanding these materials, will help us to explore how salt concentration, macromolecular organization and polymer functionalization influence the total ionic transport. (3) The self-healing is a much desired property to integrate into energy storage devices to improve the battery lifetimes that are limited by the mechanical fractures. I aim to use MD simulations with general or reactive force fields to understand how the self-healing chemistry enhance the mechanical property of polymer electrolytes and what critical roles it plays in ion coordination/transport. All the projects with SPEs require large MD trajectories (>10G for each) at different temperatures, concentrations, molecular weights, end/side chain functionalities and many more parameters to study. I would like to use these computational resources to store these large data sets.