The molecular configuration of a DOPA/ST monolayer at the air-water interface: a molecular dynamics study.

@article{Kong2014TheMC,
  title={The molecular configuration of a DOPA/ST monolayer at the air-water interface: a molecular dynamics study.},
  author={Chui-Peng Kong and Elias A. J. F. Peters and Qing-Chuan Zheng and Gijsbertus de With and Hong-Xing Zhang},
  journal={Physical chemistry chemical physics : PCCP},
  year={2014},
  volume={16 20},
  pages={
          9634-42
        }
}
In this study, surface pressure-area isotherms for N-stearoyldopamine (DOPA) and 4-stearylcatechol (ST) monolayers are obtained by means of molecular dynamics simulations and compared to experimental isotherms. The difference between DOPA and ST is an amide group, which is present in the alkyl tails of DOPA molecules. We find a large difference between the isotherms for DOPA and ST monolayers. Upon using TIP4P/2005 for water and OPLS force fields for the organic material and a relatively large… CONTINUE READING