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|Title:||Computer simulation study of a porphyrazine monolayer at a water-gas interface: Structure and molecular orientation|
G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences
Khon Kaen University
|Keywords:||Physics and Astronomy|
|Citation:||Journal of the Korean Physical Society. Vol.52, No.5 (2008), 1657-1660|
|Abstract:||Molecular dynamics simulations were employed to study a porphyrazine (PzH2) monolayer at a water-gas interface. Five different surface densities, corresponding to a number of PzH2molecules of 10, 15, 20, 25 and 30 per an area of 3.77 × 3.77 nm2, were simulated at a constant volume and temperature (NVT-ensemble). The structure and the molecular orientation of the PzH2monolayer were investigated. The results revealed that increasing number of PzH2molecules affected not only the monolayer structure but also the layered structure of water. The presence of several PzH2orientations indicated that this monolayer was highly inhomogeneous.|
|Appears in Collections:||Scopus 2006-2010|
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