Dissipative particle dynamics(DPD)and Molecular dynamics(MD)and Quantum mechanics(QM)were applied to simulate the asphaltene aggregate structure of heavy oil used MS6.1.The simulations results show that heavy oil is a colloidal structure,there are asphaltenes in the core of the colloidal particles,Colloidal particle were made of components that Polarity from inside to outside were more smaller,the dispersed phase is Colloidal particle and the continuous phase is aturates and mononuclear aromatic.Several asphaltenes molecules that like crystal complex structure are exists.The reason for the similar to the crystal structure is the π electron cloud overlap of Intramolecular or intermolecular of asphaltene.