How does ethane wet different substrates?

Ł. Baran; D. Tarasewicz; W. Rżysko

doi:10.5488/CMP.29.13603

Authors

Ł. Baran Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, Lublin, Poland; Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, Madrid 28040, Spain https://orcid.org/0000-0003-1777-1998
D. Tarasewicz Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, Lublin, Poland https://orcid.org/0000-0002-4010-9591
W. Rżysko Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, Lublin, Poland https://orcid.org/0000-0001-9806-6056

DOI:

https://doi.org/10.5488/CMP.29.13603

Keywords:

surface phase transitions, computer simulations, adsorption

Abstract

Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions—from incomplete to complete wetting — can be accessed by tuning the strength of the surface potential. The resulting layering transition temperatures show excellent agreement with experimental measurements of ethane on graphite. By contrast, although all inhomogeneous substrates exhibit a prewetting transition, the adsorption mechanisms are strongly influenced by the stripe width.

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