Organisers

• Fabrizio Cleri (IEMN University of Lille 1)
• Carlo Massobrio (Institut de Physique et de Chimie des Materiaux, Strasbourg)
• Rafal KOZUBSKI (Institute of Physics, Jagellonian University)

Supports

 SimBioMa

 ESF

IEMN-CNRS, University of Lille, France

IPCMS-CNRS Strasbourg, France

French Embassy of Poland

Description

This CECAM Special Event is a Symposium of the 2008 Fall Meeting of the European Materials Research Society.

The Symposium will be a forum of interaction and exchanges among scientists involved in the atomic-scale, computer based modeling of nanostructures. The systems of interest will encompass: clusters, isolated or supported on substrates; complex molecules and supra-molecular structures adsorbed at surfaces; bulk systems for which nanostructural units can be clearly identified; and disordered systems, in particular those based on collections of constitutive units, such as network-forming glasses and liquids.

It appears that modern approaches of atomic-scale computer modeling are applied to these two classes of systems on the basis of identical methodological requirements. These are targeted to provide the most accurate characterization of structures and migration mechanism. Therefore, a scientific meeting rooted on the consideration of nanostructures and disordered systems on the same theoretical footing is fully legitimate. To ensure adequate exposure and interaction with the experimental counterpart, leading scientists reporting on experimental open issues and recent achievements in the area of nanostructures and disordered materials will be involved.

Scientific Objectives

The knowledge about the structural conformation and evolution of atomic-scale objects subject to temperature and external constraints (such as pressure, stress, external fields, etc.) is a necessary prerequisite to understand and characterize the behavior of nanostructures, to be intended as systems bearing peculiar properties at the nanometer scale compared to their bulk counterparts. This same requirement also applies to disordered systems , for which the input from atomistic modeling has proved to be determinant in elucidating experimental findings, such as total and partial structure factors.

Today atomic-scale methods are available to describe materials on a computer with no sacrifice in terms of chemical bonding and interatomic forces accuracy. Moreover, the rapid growth of computational resources allows to obtain performances more and more adapted to study realistic systems sizes and time intervals, for essentially any kind of condensed matter system. From the atomic-scale point of view, the common denominator acting as a unifying factor between nanostructures and disordered matter communities is the use of molecular dynamics techniques.

By focusing on specific applications of this and related approaches, the Symposium will provide state-of-the-art information on their predictive power, when applied to non-homogeneous and non-ordered materials. In particular, we shall infer the capabilities of molecular dynamics to address issues such as: structural determination, interplay between electronic and geometrical shell closing effects, migration mechanism for on-surface phenomenon (for nano-objects in their isolated or adsorbed form ), as well as identification of constitutive structural units, microscopic nature of glassy formation and origin of measured features (for disordered materials). The methodological advances that have made feasible simulations combining different level of accuracy in the calculation of properties in different regions of space will be a special focus of th Symposium. Also, issues related to magnetic nanostructures will be much welcome in this context, with specific interest for self-organization and the related migration phenomena, as well as the correlation between structural and magnetic properties. The Symposium will be also open to significant contributions in the field of structural studies of large molecules of organic or biological interest, especially when adsorbed on inorganic substrates.

INVITED SPEAKERS

Hervé Bulou (Strasbourg), nanostructures on surface
Carme Rovira (Barcelona), biological nanostructures
Mark Wilson (Oxford), disordered systems
Jean-Yves Raty (Liège), disordered systems
Carla Molteni (London), nanosystems, liquids and biomolecules
Alessandro Mattoni (Cagliari), nanocrystals in amorphous systems
Christoph Dellago (Wien), methodology, transition path sampling approaches
Annick P. Dejaegere (Strasbourg), bio-computing
Phil Salmon (Bath) experiments on glasses
Karina Morgenstern (Hannover), experiments on nanostructures
Simona Ispas (Montpellier) simulation of glasses
Dariusz Chrobak (Katowice) simulation of nanophases

SCIENTIFIC COMMITTEE

Luciano Colombo (Cagliari, Italy)
Paul Madden (Edinburgh, UK)
J.-P. Bucher (Strasbourg, France)
Alfredo Pasquarello (Lausanne, Switzerland)
Alain Pasturel (Grenoble, France)
Xavier Gonze (Louvain, Belgium)
Walter Kob (Montpellier, France)
Juerg Hutter (Zuerich, Switzerland)

References