Aggregation Organic Molecule as a Nanocluster in Mixture Solvents

Density functional theory (DFT) has been employed to parameterize the point charge distribution in Organic Molecule in fossil fuel (Asphaltene) structures for studying cluster-cluster aggregation in a mixture of Toluene and Dimethyl sulfoxide (DMSO) solvents. 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. Results of diffusion regime regarding Asphaltene core in mixture mentioned solvents based on DFT potential parametrization and OPLS potential show one subdiffusive motion. 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 findings.