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DY: Fachverband Dynamik und Statistische Physik

DY 41: Poster - Pattern/ Nonlinear Dyn./ Fluids/ Granular/ Critical Phen.

DY 41.15: Poster

Donnerstag, 3. April 2014, 17:00–19:00, P3

Simulating single-molecule pulling experiments: coupling transport and molecular dynamics simulations — •Alessandro Pirrotta¹, Ignacio Franco², and Gemma C. Solomon¹ — ¹Nano-Science Center and Department of Chemistry, University of Copenhagen, 2100, Copenhagen Ø, Denmark — ²Department of Chemistry, University of Rochester, Rochester, NY 14627-0216 USA

We aim to develop a method that would allow us to simulate single-molecule pulling experiments using molecular dynamics (MD) simulations coupled to transport. In order to do this, we have worked to extend the force field employed in the MD simulation to explore a wider range of molecules. The DFTB+ code is employed to compute the transmission function for the system and simulate the electrical properties, in order to investigate correlations between the conformational changes of a molecular system and the conductance. In particular, we apply this to a hydrogen-bonded dimer with a range of bonding motifs as the system is extended.