Combining atomistic and coarse-grained models to simulate soft matter

The Institute of Computational Science (ICS) of the Faculty of Informatics (USI) and the LAMFI-Laboratory of Applied Mathematics and Physics are pleased to announce a seminar given by Paola Carbone

DATE: Thursday, April 5th 2012
PLACE: USI Università della Svizzera italiana, room A33, Red building (Via G. Buffi 13)
TIME: 14.00-14.45

ABSTRACT:
The ability to combine a detailed description of the chemistry of a molecular model with an efficient exploration of the conformation space is a key point and a real challenge in material science. This is particularly true in the case of soft materials where phenomena taking place at different length scales (ranging from few picoseconds to microseconds and beyond) are responsible for their global properties. Due to the current computational power, all-atom (AA) simulations, which naturally describes the chemical details, are often constrained in time scale up to 100 ns and limited in the number of atoms. In order to overcome this problem coarse-grained (CG) methods have been developed in the past 10 years to expand at the same time the size and the time scale of the simulations. These reduce the degrees of freedom of the model collecting several atoms in one superatom or bead.
In this talk we will show how systematic CG methods can be a reliable way to investigate both structural and dynamical properties of soft materials.

BIO:
Dr. Paola Carbone is a RCUK fellow in the Molecular Modelling, Simulation and Design within the School of Chemical Engineering and Analytical Science.
Paola obtained her degree in Chemistry at the University of Genoa. Shortly after her MSc in chemistry she was awarded a two-years post-graduate fellowship where she widened her interest in statistical mechanics of polymeric materials. She obtained her PhD in Material Science in Milan in 2004 with a thesis on the prediction and interpretation of 13C NMR spectra of copolymers using a combination of quantum chemical calculations and conformational analysis (RIS theory). In 2004 she moved to the University of Bologna where she was involved in a new research line in the framework of an EU project for the hydrogen storage in dedrimeric materials.
In 2006 Paola was awarded a fellowship from the Humboldt Foundation and joined the group of Prof. Mueller-Plathe in Darmstadt. There she extended her experties toward the multiscale simulations of macromolecules.

From September 2008 she is RCUK fellow in the School of Chemical Engineering and Analytical Science in the University of Manchester.

HOST: Prof. Andrea Danani, LAMFI- Laboratory of Applied Mathematics and Physics