Characterization of a Langmuir-Blodgett monolayer using molecular dynamics calculations

✍ Scribed by Gianni Cardini; James P. Bareman; Michael L. Klein

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 642 KB
• Volume: 145
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)87408-6

✦ Synopsis

Molecular dynamics calculations have been used to explore the structure and dynamics of a monolayer of long-chain molecules supported on a planar substrate. The simulation system consisted of a periodically replicated array of 90 flexible-chain molecules, each with 20 pseudo-atoms, interacting with each other via potentials appropriate to the liquid alkanes and with the substrate via a 9-3 potential. At room temperature and a surface density of 20.8 A2/chain, the system consists of highly ordered all-tram chains, with few conformational defects, canted at = 40' with respect to the surface normal. Results are presented for the pseudo-atom density distribution of the film normal to the surface, the structure factor parallel to the surface, and the density of states for the low-frequency lattice vibrations. The effect of heating the system is also discussed.