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

## TL;DR

This paper studies how heavy aromatic molecules move and behave in a mixture of DMSO and toluene using simulations.

## Contribution

A new potential model is developed and validated for simulating heavy aromatics in mixed solvents.

## Key findings

- Both models show subdiffusive behavior of heavy aromatic aggregates in the mixed solvents.
- The new potential model accurately predicts the density of heavy aromatic molecules.
- Simulations confirm the size of aromatic nanoclusters as approximately 2.7 nm.

## Abstract

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.