Molecular Dynamics of Adsorption and Segregation from an Alkane Mixture

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Science  03 Sep 1993:
Vol. 261, Issue 5126, pp. 1310-1312
DOI: 10.1126/science.261.5126.1310


Adsorption and segregation of n-hexadecane molecules from an equal by weight mixture of n-hexadecane and n-hexane to an Au(001) surface at 315 kelvin are studied with the use of molecular dynamics simulations. Preferential adsorption of n-hexadecane at the solid-to-liquid interface together with subsequent layer-by-layer growth of an ordered, wetting interface were observed. The long chains penetrate and adsorb at the interfacial layer by means of a sequential segmental mechanism involving end-segment anchoring and displacive desorption of preadsorbed n-hexane molecules.