Thermodynamics and Transport Properties of Heavy Aromatics in a Mixture of DMSO and Toluene Solvents

To investigate the self-diffusion coefficient of colloidal heavy aromatic aggregates in DMSO and toluene, molecular dynamics simulations were carried out using both the newly developed potential model and the Optimized Potentials for Liquid Simulations force field. The diffusion behavior of the heavy aromatic core in these mixed solvents, as predicted by both models, exhibits a subdiffusive regime. Moreover, the density of heavy aromatic molecules obtained from simulations with the new potential model agrees well with available experimental data. The simulations further indicate that the size of heavy aromatic aggregation nanoclusters in the mixed solvent is approximately 2.7 nm, consistent with experimental observations.