Publication: Effects of surface concentration on the porphine monolayers: Molecular simulations at the nanoscale water-gas interface
Issued Date
2011-05-01
Resource Type
ISSN
01694332
Other identifier(s)
2-s2.0-79953025899
Rights
Mahidol University
Rights Holder(s)
SCOPUS
Bibliographic Citation
Applied Surface Science. Vol.257, No.14 (2011), 6270-6275
Suggested Citation
Sriprajak Krongsuk, Teerakiat Kerdcharoen Effects of surface concentration on the porphine monolayers: Molecular simulations at the nanoscale water-gas interface. Applied Surface Science. Vol.257, No.14 (2011), 6270-6275. doi:10.1016/j.apsusc.2011.02.058 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/12116
Research Projects
Organizational Units
Authors
Journal Issue
Thesis
Title
Effects of surface concentration on the porphine monolayers: Molecular simulations at the nanoscale water-gas interface
Author(s)
Other Contributor(s)
Abstract
The effect of surface concentration on the structure and stability of porphine (PH 2 ) monolayers at the water-gas interface was studied by using molecular dynamics simulation. Five monolayer systems having different surface concentrations were investigated in order to cover a full range of the experimental π-A isotherm. The simulation results show that increment of a number of the PH 2 molecules not only affects the significantly decreasing water density at the interface but also the monolayer surface tensions. The calculated surface tensions of the five systems indicate that the monolayer phase transfer corresponding to gaseous, expanded, condensed, and collapsed phases are observed. The hydrogen bonding between water and the PH 2 molecules at the interface plays an important role on the monolayer film formation, especially at the lower surface concentrations. The PH 2 orientations for all surface concentrations, except the highest one, are favored to be the β-structure as observed in the copper porphyrazine (CuPz) monolayer. © 2011 Elsevier B.V. All rights reserved.