Journal of the Korean Physical Society. Vol.52, No.5 (2008), 1657-1660
Suggested Citation
Sriprajak Krongsuk, Teerakiat Kerdcharoen, Alexander Borodin, Michael Kiselev Computer simulation study of a porphyrazine monolayer at a water-gas interface: Structure and molecular orientation. Journal of the Korean Physical Society. Vol.52, No.5 (2008), 1657-1660. doi:10.3938/jkps.52.1657 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/19901
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Computer simulation study of a porphyrazine monolayer at a water-gas interface: Structure and molecular orientation
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.
