Axel Drefahl - A Monte Carlo study of bilayer formation in a lattice model

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  Publication Details (including relevant citation   information):

  Thin Solid Films August 1998, Volumes   327-329, pp. 846-849.


  A Monte Carlo technique was applied to simulate a mixture of   water with  three-segment or with bolaform six-segment   amphiphilic molecules in a  coarse-grained lattice model.   The molecular interactions between  hydrophobic and   hydrophilic segments, and between hydrophobic segments  and   water are purely repulsive; no additional attractive   interactions  are included. With a constant water content of   90% in both systems, we  obtained the formation of layer   structures at low temperatures and a  sharp phase transition   to high-temperature phases. The heat capacity has  a   significant peak at the phase transition in both systems.   Structural  and thermodynamic properties of the layers as a   function of temperature  were studied. Typical snapshots and   statistically averaged density  profiles illustrate the   bilayer structure.

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