Transportation of large volumes of petroleum products pose a risk to aquatic ecosystems due to the potential for accidental oil spills.  Many variables can affect the spill behavior of crude oils, including diluted bitumen products (DBP), such as adhesion to clay minerals which can hamper clean-up efforts. In this study, we seek to understand spill behavior of DBP by performing computational simulations at the molecular level. Steered molecular dynamics and umbrella sampling approaches are employed to explore the energetics of self-assembly and adhesion of model bitumen compounds to clay mineral surfaces in aqueous and non-aqueous solvents, as well as in mixtures of water and solvents. The investigation examines how supramolecular and molecule-surface interactions are affected by the structure and composition of the model bitumen compounds and the clay minerals. Molecular dynamics and potential of mean forces are used to calculate the free energies of molecule-molecule and molecule-surface interactions. The computational results are aimed to help understand the fate of DBP spilled in aquatic environments and explore  approaches for spill containment and recovery.

Molecular simulations of model bitumen compounds in solution and on clay mineral surfaces

255th National Meeting (2018)

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