MOLECULAR ARRANGEMENT SIMULATION OF PENTACOSADIYNOIC ACID LANGMUIR-BLODGETT-FILMS

A simulation of the molecular arrangement of 10,12-pentacosadiynoic ac id (PDA) Langmuir-Blodgett (LB) films has been carried out. The PDA mo lecules were optimized to local minimum energy structures by the molec ular mechanics technique using Allinger's MM2 force field. The optimiz ed molecules were arranged in the close-packed structures in a two-dim ensional area where the closest atomic distances of the contacting mol ecules were restricted by the Van der Waals radii. The simulation resu lts showed successful agreement with the reported experimental data.