Integration of rotational algorithms into dissipative particle dynamics: modeling polyaromatic hydrocarbons on the meso-scale

Abstract

Heavy crude oil consists of thousands of compounds, a significant fraction of which have fairly large molecular weights and complex structures. Our work aims at constructing a meso-scale platform to explore this complex fluid in terms of microstructure, phase behavior, stability and rheology. In the present study, we focus on the treatment of the structures of fused aromatic rings as rigid body fragments in fractions such as asphaltenes and resins. To derive the rotational motion of rigid bodies in a non-conservative force field, we conduct a comparison of three rigid body rotational algorithms integrated into a standard dissipative particle dynamics (DPD) simulation. The simulation results confirm the superiority of the Quaternion method. To ease any doubt concerning the introduction of rigid bodies into DPD, the performance of the Quaternion method was tested carefully. Finally, the aggregation dynamics of asphaltene in very diluted toluene was investigated. The nanoaggregates are found to experience forming, breaking up and reforming. The sizes of the asphaltene monomer and nanoaggregate are identified. The diffusion coefficient of diluted asphaltene in toluene is similar to that found experimentally. All these results verify the rotational algorithm and encourage us to extend this platform to study the rheological and colloidal characteristics of heavy crude oils in the future.