Stressing Molecules in the Virtual Lab Gauss Centre for Supercomputing e.V.

MATERIALS SCIENCE AND CHEMISTRY

Stressing Molecules in the Virtual Lab

Principal Investigator:
Dominik Marx

Affiliation:
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum (Germany)

HPC Platform used:
JUGENE of JSC

Date published:

The development of novel experimental techniques enabling the application of mechanical forces to individual molecules has given rise to the burgeoning field of covalent mechanochemistry. It has been shown that mechanical stress can not only accelerate chemical reactions but also induce novel reaction pathways and possibly novel products. A team of scientists from the Lehrstuhl für Theoretische Chemie at Ruhr-Universität Bochum developed computational machinery to simulate such stressed molecules at the molecular level in the “virtual lab”. The most advanced of these methods require HPC systems such as provided by the GCS. Stressing molecules in the “virtual lab” has already provided surprising insights into a specific problem: the mechanochemical ring-opening of cyclopropanes.

Full article availabe in inSiDE, Vol. 10 No. 2

Scientific Contact:

Prof. Dr. Dominik Marx
Lehrstuhl für Theoretische Chemie - Ruhr-Universität Bochum
Universitätsstraße 150, D-44801 Bochum
e-mail: dominik.marx@rub.de

July 2013

Tags: Materials Science HLRS Ruhr Universität Bochum