Monte carlo calculations for the mechanical relaxation of a self-assembled monolayer and for the structures of alkane/metal interfaces

Configurational-bias Monte Carlo calculations have been used to study the mechanical relaxation of a monolayer of CH₃(CH₂)₁₅S admolecules on a gold substrate when subjected to indentation by a force-microscope tip. Compression leads to substantial but reversible changes in molecular tilt angle and chain conformations. The same Monte Carlo technique has been used to probe the structural properties of liquid hexadecane films in contact with a flat metal substrate.