<p>Two kinds of asphaltene molecular aggregation models (MD1 and MD2) were constructed by molecular dynamics (MD) simulation and evaluated by X-ray scattering simulation. MD1 and MD2 were constructed using model molecules determined by average molecular structure analysis and ultrahigh resolution mass spectrometry,respectively. The results of X-ray scattering simulation corresponded to the chemical structure distribution of model molecules and the aggregation models, which enabled us to directly compare them with experimental X-ray diffraction (XRD) pattern of the real asphaltene.</p>