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Teilprojekt D: Prof. Dr. D. Marx

Ruhr-Universität Bochum


Quantum Monte Carlo Simulations of Molecular Aggregates at Finite Temperatures

Based on the progress achieved in the last funding period we will first explore the effects of H/D isotopic substitution on selected HCl(H2O)n aggregates. Of particular interest are qualitative effects, for instance the stabilization of novel structure motifs as a result of such H/D quantum effects.

Dissociation mechanism for the n=4 aggregate as obtained from ab initio metadynamics simulations.

This will be supplemented in cooperation with TP C (Havenith) by a new systems class, amino acids, which might be present either as molecular or zwitterionic species upon microsolvation with water. The influence of the superfluid helium environment on such microsolvation complexes will be investigated using a novel ab initio Monte Carlo / molecular dynamics hybrid method. In particular, the influence of aggregate-helium interactions and, as a result, the impact of superfluidity will be probed by switching-off the helium solvation effects and Bose-Einstein exchange.