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Pure Appl. Chem., 2004, Vol. 76, No. 1, pp. 197-202

Structure of the porphyrazine monolayer at the air-water interface: Computer simulation

A. Borodin and M. Kiselev

Institute of Solution Chemistry of Russian Academy of Sciences, Akademicheskaya Str.1, 153045, Ivanovo, Russia

Abstract: Molecular dynamics simulations of porphyrazine monolayers at the air-water interface have been carried out. All possible molecular orientations found by analysis of the π-A isotherms are reproduced by computer simulations. The existence of "guest-water" molecules has been observed in the simulation; this confirms the assumptions of experimentalists concerning this phenomenon.