2016 FALL MEETING OF THE E-MRS, WARSAW (Poland), 19-22 September 2016

SYMPOSIUM U: Computer modelling in nanoscience and nanotechnology: an atomic-scale perspective IV 

Organised by: F. CLERI (Lille), R. KOZUBSKI (Krakow), E. LEVCHENKO (Newcastle), C. MASSOBRIO (Strasbourg), C. MOLTENI (London) 

SEE IMPORTANT NOTE BELOW ABOUT INVITED SPEAKERS !!!

The main purpose of this symposium series is to provide the material science community (and especially scientists working in the East and South-East Europe, historically less exposed to this kind of events) with a systematic, broad overview of advances, challenges and accomplishment in the area of computational material science at the atomic scale. We will be critically discussing, and reviewing the recent advances in the area of atomic-scale modelling of complex materials. This identifies a broad research field, extending well beyond the traditional domain of application of solid-state physics and chemistry, in which theoretical methodologies and eminently practical applications, based on the calculation of reliable interatomic forces and energy landscapes, do coexist quite effectively. As a second goal, our ambition is to set the scene for individuating better identifying and understanding the possible links between the most detailed scale (where atoms and electrons are the degrees of freedom) and alternative theoretical-computational approaches at intermediate and coarse-grained scales (multi-scale modelling). 

We are interested in both methodology and applications for such classes of systems as cluster-assembled materials, molecular assemblies of technological interest, supramolecular structures interacting with or adsorbed at surfaces, bulk systems for which nanostructural units can be identified, self-assembly of nanostructures, glasses and liquids that cannot be described with phenomenological models because of the variety of bonding features. Organic nanostructures relevant for life science applications will also be considered, as well as heat and mass transport phenomena, coupled gradients, chemistry and physics of multiple interfaces, and multiphase materials. We hope to attract also new interest from emerging research domains such as: energy harvesting and storage, natural and biomimetic materials, geophysics and smart computer architectures targeted to materials properties.

This Symposium will provide state-of-the-art information on the actual predictive power of these approaches. It will be open to significant contributions from the communities of molecular simulations of organic and biological interest, supramolecular systems adsorbed on inorganic substrates, new computational challenges originating from the domains of thermal and thermoelectric materials, non-conventional materials for energy harvesting, conversion and storage, or bio-mimetic and natural materials (wood, paper, bone, silk).

Hot topics to be covered by the symposium:

• Crossroad between material science and chemistry of materials: hybrid organic-inorganic solids, correlation structure-magnetism, hybrid ferroelectrics.
• Nanoparticle and nanostructured materials. Carbon, Graphene, Carbides. Physics at interfaces. Transition-metal and rare-earth oxides. Metal/oxide, polar surfaces and interfaces, charge transfer. Magnetic nanoparticles. Molecules on surfaces, self-organization and self-assembly.
• Nanothermics. Phonons at the nanoscale. Thermal rectification and interface conductance. Thermoelectric materials from first principles.
• Phase change materials featuring fast and reversible crystal-amorphous processes. Disordered ternary materials with interesting infrared properties.
• Biomaterials and biophysics. Protein functions, ligand binding, drug design. DNA, RNA, nucleosomes simulation, all-atom and coarse grained models. Chemistry of electron transfer and free radicals from first principles simulations.
• Molecular simulation of gradient-driven physical chemistry phenomena. Mass transport in nanoporous media. Coupled heat and mass transport, Soret-Dufour effects in molten salts and other materials. Non-equilibrium transport and electrokinetic effects at interfaces.
• Methodological developments: hybrid functionals to overcome the limits of density functional theory and increase the predictive power of molecular dynamics modelling. Theoretical and computational challenges in the high-throughput design of complex materials. Role of such tools as machine learning, big-data mining, high-throughput calculations, linearly scaling methods.

With the aim of stimulating the participation especially from younger and promising scientist, the about 12 Invited Talks of the Symposium will be selected among the best submitted abstracts.