Consideration on the density evaluation of the model of heavy hydrocarbons by computer simulation

Calculation of density of the model structure of oil sand bitumen derived asphaltene by Strausz et al. showed the structure of asphaltene proposed by Strausz et al. The structural features of this model were the presence of porphyrine moiety and a relatively large loop structure with two small loop structures. The loose packing due to the presence of structural portions was the reason for a very low density value. Reasonable value of density was realized by rearranging two molecules from the original structure by cutting two bridge bonds. The resulting structure had still small loop structures in it, but the presence of these loops showed little effect for the reasonable value of the density. A model structure that had loop structure, which was examined in another study, was elucidated.