CMSL seminar: Simulation of molecules, clusters and liquids with QM and MD
On Thursday the 12th of December of 2013 there will be a CMSL seminar given by Alexander Kaiser, Insitute for Ionphysics and Applied Physics, University of Innsbruck.
The seminar is entitled:
“Simulation of molecules, clusters and liquids with QM and MD”
Abstract: In this talk a review on our computer simulation work on molecular clusters in vacuum and liquids will be given. The first part will be devoted on the MD-simulation and visualization of hydrogen-bonded clusters in liquid ethylene-glycol and its mixtures with water. In the second part the adsorption of small hydrogen-rich molecules on aggregates of fullerenes will be discussed. Here we could contribute towards understanding recent results of mass-spectrometric experiments that were done in the Institute for Ion Physics and Applied Physics in Innsbruck. Different adsorption sites were identified in grooves, dimples and the first adsorption shell as well as their adsorption energies for the adsorbent species H2, CH4 and C2H4 with ab initio methods and MD simulations. Current challenges in the simulation of CO2 and H2O adsorption on (C60)m will be addressed and an overview of our other research projects will be given.
The seminar will be held in the Sala d’Actes in the department of Quimica Fisica at 12:00.