Transition Mechanisms And Phases Of Hexane Physisorbed On Graphite
Adsorption, Graphite, Hexane, Molecular dynamics, N-alkanes
2005 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2005 Technical Proceedings
We present the results of molecular dynamics (MD) simulations of hexane adsorbed onto graphite at submonolayer (ρ1) coverages. We find the presence of three phases, the low temperature solid herringbone (HB) phase, the inter-mediate-nematic (IN) phase, and the isotropic fluid phase. For submonolayer coverages, we find that the IN phase disappears except for coverages very close to completion, however, for ρ>l we find an augmented IN phase with most molecules rolled normal to the substrate. We also observe for ρtilting, with only a small presence of conformation changes near the melting transition. We conclude that in-plane space plays an important role in the phases and transitions in this system.
Department of Industrial Technology
Original Publication Date
Pint, C. L.; Roth, M. W.; and Wexler, C., "Transition Mechanisms And Phases Of Hexane Physisorbed On Graphite" (2005). Faculty Publications. 2892.