Modeling of asphaltenes using quantum mechanical techniques presents many challenges. However, a further fundamental issue of importance is the ability of the modeling methodology to accurately predict non-covalent interactions, particularly dispersion (London) forces. The self-aggregation properties of asphaltenes are primarily driven by such interactions. Therefore, for a modeling approach to be insightful, dispersion must be accounted for. In this presentation, we will outline our recent efforts to develop dispersion-correcting potentials (DCPs), which are designed to correct the inability of conventional density-functional theory methods to predict weak, non-covalent interactions. The importance of non-covalent interactions in determining the strength with which model asphaltene aggregates bind, as well as the structures they adopt, will be demonstrated.

Dispersion-correcting potentials for density-functional theory methods: Application to asphaltenic systems

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.