Monomers, nanoaggregates and clusters were observed from the simulations at different concentrations. At last, the aggregation behavior of asphaltenes in heptane was investigated, and the simulation results agreed with the modified Yen model. The determined diffusion coefficients of asphaltenes are similar to that in experimental studies. By using large systems, simulations of the asphaltene–toluene system at extremely dilute concentrations can be performed. Using multiple GPUs can provide faster computation speed and more storage space for simulations of significant large systems. Compared with the serial program, tens of times speedup can be achieved when simulations performed on a single GPU. In this work, DPD integrated with the quaternion method is implemented on graphics processing units (GPUs). In previous studies, the fused aromatic rings were treated as rigid bodies so that dissipative particle dynamics (DPD) integrated with the quaternion method can be used to study asphaltene systems. Studying the aggregation and diffusion behavior of asphaltenes can facilitate the understanding of the heavy crude oil. The heavy crude oil consists of thousands of compounds and much of them have large molecular weights and complex structures.
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