Asphaltene may be effectively broken into smaller molecules by first elucidating the structure of the asphaltene and then developing a catalyst system based on the elucidated structure. The structure may be determined based on a series of analytical techniques including NMR, FTIR, Raman spectroscopy, XPS, and LDI. The most probable structure is determined using computational methods based on quantum mechanics and classical molecular dynamics and the catalyst system is developed for the most probable structure.