Nanoscale materials with tailored properties
Nanomaterials have structures on the scale of atoms and molecules, giving them novel functionalities not seen in bulk form of the same constituents. The need to describe various length scales, behaviours, and classical and quantum effects makes modelling a great challenge. The EU-funded project 'Modeling of nano-scaled advanced materials intelligently' (MONAMI) rose to the challenge, developing multi-scale models accounting for electronic, atomistic, mesoscopic and macroscopic behaviours. They used them to investigate and predict behaviours related to, amongst others, nanomagnetism, correlated electron structure and non-equilibrium phenomena. At the electronic scale, quantum mechanical methods describe the behaviours of electrons and their relationship to structure and function of a material. Molecules, small particles or quantum dots are modelled as a collection of a few interacting electrons. For hundreds to thousands of atoms as in large molecular structures or nanotubes, scientists combine the best of electron structure theories and many-body physics in an integrated dynamical mean field theory (DMFT). In order to describe nanosystems behaviour at the atomistic level, a variety of classical mechanics and molecular mechanics tools simulate the behaviour of materials over scales from nanometres to microns independent of quantum electronic behaviours. At the mesoscopic scale, fast details of atomic motions give way to coarse-grained models of essential motions and large-scale structures. However, the developed coarse grain model is constructed from atomistic simulation data such that the important structure information at the atomic level is propagated through the model into the corresponding coarse grain representation. Finally, since 1 000 atoms are only about 2 nanometres in length and most transport phenomena of interest cover much longer lengths, scientists used a novel method of studying transport at longer length scales. This method was developed within the scope of the project for macroscopic-scale models describing bulk behaviours of manufactured materials. MONAMI delivered complex and integrated multi-scale models of nanomaterials and nanosystems and applied them to a number of materials likely to have important impact on future products and devices. Providing a comprehensive picture of materials properties from the bulk down to the electron level will be indispensable to design for novel functionalities.
