Bologna (UNIBO)

Universita di Bologna

Universita di BolognaThe Bologna unit is based at the Dipartimento di Chimica Fisica ed Inorganica of Bologna University, Bologna. The Unit is coordinated by Prof. C. Zannoni, Professor of Physical Chemistry of Materials and Director of the Department as well as of the Modelling and Computational Section of INSTM, the Italian National Consortium for Science and Technology of Materials. The group has a well established international position in the Modelling and Computer Simulations of bulk and nanoconfined liquid crystals and in the investigation of their molecular organization and dynamics with theoretical and experimental techniques (Fluorescence Depolarization, ESR, NMR).

Facilities: Computer equipment: 3 racks with a total of 210 processors (cores) Significant resources (order of 150,000 processor hours/year) on the CINECA National Supercomputer Centre (based near Bologna) . ESR spectrometer (Bruker ESP300E) for the characterization of molecular order and dynamics of spin probes in the bulk or in confined liquid crystal systems.

Role in the project: Modelling biaxial liquid crystals and polymers by means of ab-initio calculations followed by Monte Carlo (MC) and molecular dynamics (MD) simulations as well as of simulating selected experiments. Conduction of atomistic and coarse grained computer simulations (Monte Carlo and molecular dynamics) and molecular modelling (DFT calculations) of specific biaxial mesogens; developing the necessary Force Fields.

External Links: Dipartimento di Chimica Fisica ed Inorganica.