|Fall 12 I: Computer modelling in nanoscience and nanotechnology: an atomic-scale perspective II|
The main purpose of this symposium is to provide the European materials science community with a broad overview of advances, challenges and accomplishments in the area of computational materials science. In particular, we are interested in atomic-scale studies based on the calculation of forces and the resulting dynamics. These studies are intended to give an accurate account of both the binding properties and the atomic structure. We are interested in both methodologies and applications for a range of systems including isolated clusters, 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 to life science applications will also be considered.
A large share of systems of interest in materials science and, more generally, in condensed matter physics and chemistry, are not firmly characterized experimentally from the structural point of view. Even though atomic-scale resolution is currently attainable in modern nanoscience experiments, it remains difficult to associate an unambiguous set of coordinates to many systems otherwise fully described in terms of measurable macroscopic physical and chemical properties. In addition, the structural evolution with temperature and the relevant underlying microscopic mechanisms are often not accessible to experimental observation, the inevitable output being the thermodynamic description that results from long time averages. These considerations also apply to many biological systems. In this case, structural determination is not only extremely challenging but it can be considered the ultimate goal following synthesis and characterization through spectroscopy techniques. Atomic-scale simulation methods are becoming increasingly important to circumvent the above difficulties, obtain reliable predictions and complement qualitative experimental analyses.
The main scope of our meeting is to monitor, critically discuss and review the latest advances of atomic-scale modeling in the area of nanoscience. The following considerations have been taken into account 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 simulations of more and more realistic system 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 molecular dynamics techniques as a main tool, complemented if needed by techniques like Monte Carlo or ad-hoc statistical mechanics schemes. The symposium will provide state-of-the-art information on the predictive power of these approaches, based on first principles and/or empirical description of interatomic interactions. The symposium will also be open to significant contributions from simulation of complex molecules of organic or biological interest, in particular when adsorbed on inorganic substrates. Specifically we will review the methodological advances that make such complex simulations feasible, in particular those which combine different levels of accuracy in the calculation of properties in different regions of space.
Hot topics to be covered by the symposium:
List of invited speakers:
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