The ability for creating stable dispersions of nanocolloidal particles is important for large scale production of nanoparticle (e.g., graphene) based commercial products. The behavior of these nanocolloidal systems is governed by molecular scale phenomena, simulations offer the unique ability to investigate the relationship between structure, interactions, and end-use properties of these systems. Particle-based simulation techniques for nanocolloidal systems are reviewed with special focus on treatment of the solvent. Recent applications of simulations for studying the thermodynamic and transport properties of nanocolloidal dispersions are summarized. Promising directions for future research – at both fundamental and applied levels – are identified.