Caterina Arcangeli and I will present our work in the Design & Modelling at the Nanoscale section.
Here are title, authors and abstract.
Application-oriented atomistic design of nanomaterials: key cases and examples
Caterina Arcangeli, Francesco Buonocore, Massimo Celino, Simone Giusepponi
ENEA, C.R. Casaccia, Via Anguillarese 301, 00123 Rome, Italy
The availability in the ENEA-GRID/CRESCO infrastructure of novel powerful supercomputers and the porting of optimized numerical codes for the atomic scale simulations in the field of molecular modelling, has opened the way to an effective computer-aided design of nanomaterials. The design of new materials is thus becoming an affordable step in the whole process of new materials. Simulations can now provide essential information to understand how to improve mechanical, chemical and physical properties before the costly experimental testing and characterization activities.
In this background, the Virtual Lab CMAST (Computational MAterials Science and Technology) integrated in the ENEA-GRID infrastructure, is a common environment where scientists and researchers from universities and industries can work together by sharing competences, software and specialized services. The concerted efforts of the participants to the Lab can create and accelerate scientific activities with major benefits for all the virtual community.
In this contribution, some practical examples will be reported to demonstrate the actual possibility to catch, via atomic-scale molecular modelling, the essential features of model materials that could determine their macroscopic properties. Once designed a novel material several properties can be computed and explained microscopically: electronic properties, surface effects, chemical functionalizations, formation energies, surface adhesion energies, structure factors, pair correlation functions, and so on. For instance, to enhance the production process of graphene, new techniques have been developed. Experimentally graphene can be grown on a metallic substrate in a furnace by chemical vapour deposition. Molecular modelling simulations are used to optimize the process parameters and estimate the energies involved in the growth. Specific bio-derived nanomaterials are playing a crucial role in applications as long as the right functionalization is found for specific applications. For example, virus-like empty cages have promising novel applications in the field of nanomedicine and nanoelectronics. However each virus cage has a specific thermodynamics work-conditions and optimal functionalization to be determined for the specific application. Molecular modelling studies are able to find and optimize these functionalization processes.
In conclusion the Virtual Lab CMAST is the place where academic and industrial partners can collaborate and exchange best practices to find the best route to innovative applications.