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 p-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.
*Lecture presented at the European Molecular Liquids Group (EMLG) Annual Meeting on the Physical Chemistry of Liquids:
Novel Approaches to the Structure, Dynamics of Liquids: Experiments, Theories, and Simulation,Rhodes, Greece, 7-15 September 2002. Other presentations are published in this issue, pp. 1-261.
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