If I want to do research on PCM using Molecular Dynamics can you give suggestion which alkane is the best one to find out mass and thermal transport properties and why?
Methane is undoubtably the best understood of the alkanes due to its wide use and relatively simple molecular structure. However, it is not a typical alkane, having a very low boiling point. Are you looking to examine gaseous or liquid alkanes? Octane is the best understood of the liquid alkanes for obvious reasons.