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Molecular Dynamics Study of A Model Langmuir-Blodgett Film

  • James P. Bareman (a1), Gianni Cardini (a2) and Michael L. Klein (a1)

Abstract

Molecular dynamics calculations have been carried out on a primitive model of a Langmuir-Blodgett film. The model consists of a patch of 151 molecules, each with a head group and a 19 pseudoatom tail, physisorbed on a planar substrate at room temperature. The aggregated patch is found to be a stable entity for the duration of the calculation (200 ps), with structural features similar to those found in previous calculations on a monolayer system which employed periodic boundary conditions but no explicit headgroup. Results are presented for the density distribution normal to the surface, the average chain tilt angle distribution and for the number of gauche defects.

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