Dresden 2011 – scientific programme

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O: Fachverband Oberflächenphysik

O 17: Metal substrates: Adsorption of organic / bio molecules III

O 17.3: Talk

Monday, March 14, 2011, 17:45–18:00, TRE Phy

Modeling of the adsorption of bis(terpyridine) molecules at the solid/liquid interface — •Daniela Künzel and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany

Force field and DFT calculations have been quite successful in addressing properties of adsorbed organic molecules [1,2]. However, the calculations are typically performed at the solid/vacuum interface whereas the experiments are often done at the solid/liquid interface. This might be the reason for remaining discrepancies between experimental and theoretical results. Therefore, we attempt to implicitly include the effect of solvents into our force field calculations in order to obtain a better model of the experimental systems.
As a first step, we have determined average energies of solvated systems using molecular dynamics simulations. Calculations of solvent densities and solvation energies of small test molecules serve to validate the applicability of different force fields to the problem. Based on the knowledge gained from these validation steps, the solvation of BTP molecules and the adsorption of dissolved molecules on graphite is analyzed.
[1] C. Meier et al., Angew. Chem. Int. Ed., 2008, 47, 3821.
[2] D. Künzel, Th. Markert, A. Groß, and D. M. Benoit, Phys. Chem. Chem. Phys., 2009, 11, 8867.