1. To apply theoretical and computational methods in the study of structures, energetic and dynamic behavior of water molecules and hydrated protons in the first hydration shells of the side chain ions in the PEM.
2. To investigate the preferential configurations of polymer electrolyte membrane using appropriate computational methods, such as molecular modeling (MM) and ab initio calculations.
3. To study the proton transport process in polymer electrolyte membranes, using MD simulations; by characterization proton transport properties in terms of the activation energies which are obtainable from the average potential energy landscapes.
4. If possible to suggest the way to improve the efficiency of the proton transport in the PEMFC by, for example, modification of the structures of the single and double side chain ions etc.
