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Force Field Development for Formation Asphaltene Nanocluster in Mixture Solvents
  • Farid Taherkhani
Farid Taherkhani

Corresponding Author:[email protected]

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charge distribution in Asphaltene structures for studying cluster-cluster aggregation in a mixture of Toluene and Dimethyl sulfoxide (DMSO) solvents. DFT calculations, utilizing the polarizable continuum model, have been applied to investigate the charge polarization during the Asphaltene aggregation process in DMSO, a highly polarizable solvent. To explore the self-diffusion coefficient of the colloidal Asphaltene aggregates in DMSO and Toluene solvents, molecular dynamics simulations were performed using the DFT-based potential parametrization in conjunction with the OPLS force field. The potential mean force of the colloidal Asphaltene mixture in DMSO and Toluene solvents was also studied. Furthermore, the density of Asphaltene molecules, as determined by molecular dynamics simulations using the DFT-based potential parametrization, is consistent with available experimental data. The results of the molecular dynamics simulations, employing the DFT potential parametrization, indicate that the size of the Asphaltene nanoclusters in the mixture solvent is approximately 2.7 nm, in agreement with experimental finding