Münster 1997 – wissenschaftliches Programm
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CP: Chemische Physik
CP 8: Simulationen an GrenzflächenOrganisation: P. Reineker
CP 8.4: Fachvortrag
Donnerstag, 20. März 1997, 15:00–15:30, Ger
Computer Simulation of Self-Assembled Monolayers — •Alexander Pertsin1 and Michael Grunze2 — 1Institute of Organo-Element Compounds, Russian Academy of Sciences, 28 Vavilov str., V-334, GSP-1, Moscow 117813, Russia — 2Angewandte Physikalische Chemie am Physikalisch-Chemischen Institut der Universitaet Heidelberg, Im Neuenheimer Feld 253, D-69120, Heidelberg, FRG
The structure and phase behavior of self assembled monolayers (SAMS) formed by long-chain functionalized molecules on the surface of solid substrates are studied by methods of computer simulation, including stochastic global search, static energy minimization, and Monte Carlo (MC) techniques. The abilities of atomistic models in predicting the equilibrium structure and mechanical properties of SAMs are discussed. Two simplified generalized models are also suggested to surmount computational difficulties involved in MC simulations of atomistic systems. One model deals with one-site particles representing molecular headgroups and treats the interaction of the molecular chains in an implicit way, in terms of an effective potential for the headgroup-headgroup interactions. In the other, two-site model the interactions of the chains are described explicitly using an orientation-dependent generalization of the Lennard-Jones potential. Both the models include a surface corrugation potential responsible for the headgroup-substrate interactions. The phase behavior of the model systems is explored using the MC technique as a function of temperature, coverage and the magnitude of surface corrugation.