Recent force microscopy experiments have shed light on new possible molecular structures for asphaltenes, which are key compounds for the oil industry. Using molecular simulation, we parametrize a coarse-grained force field for Asphaltene compounds, corresponding either to the island-type architecture or to the archipelago-type architecture, and predict their thermodynamic properties. To achieve this, we combine a WangâLandau approach with hybrid Monte Carlo simulations in the isothermalâisobaric ensemble to sample extensively the configurations of the system over a wide range of densities. This allows us to shed light on the impact of the alkyl chain on the thermodynamic properties.
