|Fall 2010 I: Computer modelling in nanoscience and nanotechnology: an atomic-scale perspective|
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:
Members of the International Advisory Board:
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.
|Une réalisation advisa.fr|