Abstract: Heavy oil, constituting a significant portion of global oil reserves, presents unique challenges in extraction and processing due to its high viscosity, largely influenced by asphaltenes and their heteroatom content. This study employs molecular dynamics (MD) simulations to investigate the self-aggregation and adsorption mechanisms of heteroatom/non-heteroatom asphaltenes, comparing linear and island structural configurations. Key findings reveal that linear heteroatom asphaltenes form dense, multi-layered aggregates, while island heteroatom asphaltenes exhibit stronger aggregation energy. On solid surfaces, linear asphaltenes display multi-layered adsorption, whereas island asphaltenes adopt a dispersed structure with higher adsorption energy, making them more resistant to removal. Compared to non-heteroatom asphaltenes, heteroatom asphaltenes significantly enhance the aggregation energy of the asphaltene itself and the interaction energy with light oil components, reducing the diffusion capacity of oil droplets and increasing viscosity. Although the viscosity of island heteroatom asphaltene oil drops is the largest, the role of heteroatom in linear asphaltene is more obvious, and linear heteroatom asphaltene and non-heteroatom show great differences in properties. Additionally, heteroatom-containing oil droplets exhibit stronger interactions with solid surfaces, driven by the influence of heteroatom asphaltenes on lighter oil components. These insights provide a deeper understanding of heavy oil viscosity mechanisms, offering a foundation for developing targeted viscosity-reduction strategies and optimizing heavy oil recovery and processing techniques.