(490d) Coarse-Grained Force Field for Asphaltene Model Compounds: Application to the Prediction of Their Thermodynamic Properties

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 Wang−Landau approach with hybrid Monte Carlo simulations in the isothermal−isobaric 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.