Alkanes play a central role in a variety of technologically important processes including lubrication, separations and purification, catalysis, and liquid crystals. Moreover, there are a variety of surface-catalyzed chemical reactions that involve the adsorption of light alkanes on a substrate. A comprehensive understanding of underlying phenomena that dictate the behavior of alkanes in the adsorbed phase can be obtained by employing a multi-faceted approach including volumetric adsorption, molecular dynamics simulations, and neutron/x-ray scattering techniques. Recently, a study has been completed which characterized the adsorption properties of n-alkanes (methane – decane) on a variety of substrates. High-resolution volumetric adsorption isotherm measurements were performed over a broad range of temperatures near the bulk triple point for n-alkanes adsorbed on MgO(100), graphite, and boron nitride in order to determine the thermodynamics of adsorption. Results from MD simulations provide a microscopic understanding of the monolayer solid structures and resulting dynamics in the adsorbed phase. Distribution functions and transport properties were calculated from the MD simulations in order to make a comparison to experimental results. The microscopic structural properties were determined for several monolayer solid films using neutron / x-ray diffraction.

Investigating adsorbed films of linear alkanes on solid surfaces: A thermodynamic, modeling, and scattering study

256th National Meeting (2018)

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