Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations

We report classical atomistic molecular dynamics simulations of four structurally diverse model asphaltenes, a model resin , and their respective mixtures in toluene or heptane at ambient conditions. Relatively large systems (~50,000 atoms) and long timescales (> 80 ns) are explored. Where ever poss... View More