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Journal Article

Two simple models for computer simulation of self-assembled monolayers


Grunze,  M.
Cellular Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Grunze, M., & Pertsin, A. (1997). Two simple models for computer simulation of self-assembled monolayers. Journal of Molecular Catalysis A, 119(1-3), 113-123. doi:10.1016/S1381-1169(96)00475-X.

Cite as: https://hdl.handle.net/21.11116/0000-0001-B24C-1
To avoid computational difficulties involved in atomistic simulations of self-assembled monolayers (SAMs), two simple generalized models are suggested. One model deals with one-center particles representing headgroups and treats the interaction of the molecular tails in an implicit way, in terms of an effective one-center potential for the headgroup-headgroup interactions. In the other model, the interaction of the molecular tails is described explicitly using an orientation-dependent anisotropic potential function. Both the models include a surface corrugation potential responsible for the headgroup-substrate interactions. The form and parameters of the model potentials are chosen so as to mimic the interactions in alkanethiol/Au(l111) SAMs. The phase and structural behavior of the model systems is studied as a function of temperature and coverage.