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Science 3 September 1993:
Vol. 261. no. 5126, pp. 1310 - 1312
DOI: 10.1126/science.261.5126.1310
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Articles

Molecular Dynamics of Adsorption and Segregation from an Alkane Mixture

T. K. Xia 1 and Uzi Landman 1

1 School of Physics, Georgia Institute of Technology, Atlanta, GA 30332

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.

Submitted on April 19, 1993
Accepted on July 2, 1993

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Science. ISSN 0036-8075 (print), 1095-9203 (online)