Adhesion energy of ethane-graphite interface: Atomistic study

ES Iakovlev and PA Zhilyaev and IS Akhatov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012052 (2020).

DOI: 10.1088/1742-6596/1556/1/012052

Adhesion energy is an important characteristic of interfacial interactions. Usually one apply notion of adhesion energy to solid-solid interfaces, but it also could be extended to gas-solid and liquid-solid interfaces. In later case phenomenon of adsorption is closely related to the adhesion energy. In this work we apply molecular dynamics method to calculate the specific adhesion energy for gas and liquid ethane on a graphite substrate. Influence of temperature and density on the value of the specific adhesion energy is investigated. Langmuir adsorption model is applied to interpret results and establish connection between notions of adsorption heat and specific adhesion energy. Appearance of multilayer adsorption is detected for higher densities. Developed model and numerical approach to calculate adhesion energy and surface coverage can be applied for different types of the adsorbate and the substrate.

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