Introduction and scope:

This symposium will be a forum of interaction and exchanges among scientists involved in the atomic-scale, computer based modeling of nanostructures. These will include large molecules of technological interest, supramolecular structures in interaction, or adsorbed at surfaces, and bulk systems for which nanostructural units can be clearly identified. Organic structures relevant for life science applications will also be considered. Modern approaches of atomic-scale computer modeling can be applied to these systems on the same footing, providing an accurate characterization of their structures and interaction mechanisms is carried out. A special focus of this symposium will be also on the self-assembly and self-recognition of nanoscale objects (clusters, macromolecules, micelles, proteins, etc) interacting via long-range forces. To ensure adequate exposure and interaction with the experimental counterpart, two leading scientists (out of a total of 12 invited speakers) reporting on experimental open issues and recent achievements in these areas will be invited.

The knowledge of structural conformation and evolution of atomic-scale objects with temperature and external constraints (such as pressure, stress, external fields, etc.) is a necessary prerequisite to understand and characterize the behavior of nanostructures. These have to be intended as systems bearing peculiar properties at the nanometer scale compared to their bulk counterparts. With the advent of nanoscience and nanotechnology, the need for a detailed, atomic-level understanding of the interactions governing the synthesis, aggregation, self-assembly, surface deposition, recognition of nanoscale objects, becomes crucial. In 2008, we have organized an EMRS Fall Meeting Symposium on the subject of “Morphology and dynamics of nanostructures and disordered materials via atomic-scale modelling “. As a natural extension of the ideas developed and exploited in 2008, we have reoriented our goals by concentrating in this proposal on the characterization of nanosystems at the atomic scale by computer simulation. Two concomitant factors are the leading motivations in the construction of the present proposal: a) the increasing availability of atomic-scale methods to describe materials on a computer with no sacrifice in terms of chemical bonding and interatomic forces accuracy and b) the rapid growth of computational resources allowing performances more and more adapted to realistic systems sizes and time intervals for essentially any kind of condensed matter system. From the atomic-scale point of view, the unifying approach among the different areas covering nanoscience applications is the use of computer simulation at the atomic-scale (molecular dynamics techniques as a main tool, complemented if needed by tools like Monte Carlo or ad-hoc statistical mechanics schemes).

The symposium will provide a state-of-the-art information on the predictive power of these approaches. In particular, we shall infer the capabilities of the numerical tools (ab-initio and empirical molecular dynamics, Monte Carlo and coarse-grained dynamics simulations) to address issues such as structure determination, interplay between electronic and geometrical shell closing effects, migration mechanism for nano-objects in their isolated or adsorbed form, as well as the study of their interactions driven by long-range forces. The symposium will be also open to significant contributions from the field of large molecules of organic or biological interest, especially when adsorbed on inorganic substrates. This will be done by stressing the methodological advances that have made feasible simulations combining different level of accuracy in the calculation of properties in different regions of space. Issues related to ordering of magnetic nanostructures are very 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.

Hot topics to be covered by the symposium:

• Methodological advances in the area of molecular dynamics simulations, including first-principles techniques well adapted to go beyond current system size limitations.
• Defining a computational route (complementary to experimental studies) to the design of atomic clusters and molecular superstructure possessing properties tailored to well specific electronic and structural properties, and/or expected to interact in pre-assigned manners with inorganic surfaces.
• Identification of mechanism for diffusion and growth of nanostructures, in combination with the synthesis of nanoelectronics devices
• Fundamental approaches to the atomistic study of Van der Waals, hydrogen and electrostatic interactions in the aggregation, recognition, assembly and growth of nanostructures.
• Coarse-graining methods at the atomic and molecular-scale, for the study of longer time- and length-scales in the dynamical processes involving nanostructures, surfaces, molecular and supramolecular aggregates.
• Overall, our main scope is to fully exploit the high level of reliability of atomic-scale modeling to address the issue of structural determination, both in the quasi-stationary and dynamic regime, and provide convincing evidence on its role as a key, irrefutable link toward improved understanding of material properties.

Invited speakers:

• M. Boero (IPCMS, Strasbourg, France)
• P. Bolhuis (University of Amsterdam, The Netherlands)
• F. Della Sala (Nanoscience Institute, CNR, Lecce, Italy)
• J. Doye (Physical and Theoretical Chemistry, Oxford, UK)
• E. Levchenko (University of Newcastle, Australia)
• T. Mallah (Université Paris Sud, Orsay, France)
• C. Molteni (King's College, London, UK)
• T. Oda (Institute of Science and Engineering, Kanazawa University, Japan)
• A. Seitsonen (University of Zuerch, Switzerland)
• P. Silvestrelli (Università di Padova, Italy)
• T. J. H. Vlugt (Delft University of Technology, The Netherlands)
• D. Vuillaume (IEMN, Lille, France)
• T. A. Wesolowski (University of Geneva, Switzerland)

Members of the International Advisory Board:

• W. Andreoni (IBM Research Zuerich and CECAM, Lausanne, Switzerland)
• L. Colombo (Università di Cagliari, Italy)
• C. Delerue (IEMN, Lille, France)
• J. Hutter (University of Zurich, Switzerland)
• R. Nieminen (Helsinki University of Technology, Finland)
• P. Rabu (IPCMS, Strasbourg, France)
• D. Wales (University of Cambridge, UK)

Publication of contributions related to the Symposium:

The European Physics Journal B welcomes the publication of a restricted selection of papers from the Symposium I for a "special topical issue", to be edited by the Symposium organizers. The special topical issue will share the same title as the Symposium. However, manuscripts must not make any explicit reference to the conference (to be explicit, nothing like "This paper was presented at the symposium etc etc"). All the manuscripts will undergo the standard refereeing procedure of the EPJB journal, with the only difference that the Symposium organizers will assign the referees to each paper.

Symposium organizers:

Carlo Massobrio
Institut de Physique et de Chimie des Matériaux, IPCMS
23, rue du Loess
BP.43
F-67034 Strasbourg Cedex 2
France
Phone: +33388107040
Fax: +33388107249
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Fabrizio Cleri
Institut d'Electronique, Microelectronique et Nanotechnologie
Université de Lille I
F-59652 Villeneuve d'Ascq
France
Phone: +33 320 197928
Fax: +33 320 197884
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Rafal Kozubski
Institute of Physics Jagellonian University
Reymonta 4
30-059 Krakow
Poland
Phone: +48 12 663 57 16
Fax: +48 12 633 70 86
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Christoph Dellago
Faculty of Physics
University of Vienna
Boltzmanngasse 5
1090 Wien
Austria
Phone: +43 1 4277 51260
Fax: +43 1 4277 9511
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