Publications

Hydrocarbon and Water Desorption from Iron-Oxide Surfaces using Molecular Dynamics

Koski, Jason K.; Lane, James M.

The high-rate desorption of hydrocarbons, water, and hydrocarbon-water mixtures from a hematite (α-Fe2O3) surface was investigated using classical molecular dynamics. We analyze the desorption as a function of hydrocarbon architecture, coverage, chain length, and the composition of hydrocarbon-water mixtures. We find that for the temperature ramp rates tested, that branched naphthene hydrocarbons exhibit similar desorption trends as linear paraffin hydrocarbons. Furthermore, the hydrocarbon desorption is independent of surface coverage on the substrate. However, the desorption temperature decreases significantly as a function of hydrocarbon chain length. We find that in the case of mixtures, water adsorbs to the substrate and hydrocarbons sit atop the water at 300 K. In mixtures, both the hydrocarbon and water desorption change minimally as a function of composition.