Molecular dynamics simulation of a Langmuir–Blodgett film

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Abstract
The structure and dynamics of a Langmuir–Blodgett film of stearic acid, physisorbed on graphite, has been examined by a combination of energy minimization and molecular dynamics. The model predicts that the molecules of this system are normal to the surface at head group areas below 21 Å2, but tilted away from the normal at head group areas above 21 Å2, and that this change occurs over a very small range in head group area. The system exhibited cooperative reorientations involving the average tilt and precessional angles. Gauche bond defects tended to appear near the ends of the molecules, and did not open up any significant free volume within the layer.