The sp, sp2, and sp3 carbon hybridizations allow an almost infinite number of different structures with tunable mechanical and electronic properties. These structures can exhibit different topologies with different electronic dimensions (0-fullerenes, 1-nanotubes, 2-graphene, 3-diamond). These topologies can be exploited to create a large class of different materials, such as buckypapers [1], carbon nanotube-based artificial muscles [2,3], foams [4], auxetic crystals[5], etc. These materials present extremely complex morphologies, making it difficult to model their mechanical and structural properties realistically. This seminar will present and discuss multi-scale (from fully atomistic to macroscale) approaches to model these materials, including using artificial intelligence methods (such as the bioinspired ANT algorithms). Of particular interest are the new molecular dynamics simulation techniques based on reactive potentials that allow handling multi-million atom systems. These techniques can also be used for non-carbon materials, such as metals [6] and chalcogenides [7].

[1] L. J. Hall, V. R. Coluci, D. S. Galvao, M. E. Kozlov, M. Zhang, S. O.
Dantas, and R. H. Baughman, Science v320, 5875 (2008).
[2] M. D. Lima et al., Science v338, 6109 (2012).
[3] Z. F. Liu et al., Science v349, 400 (2015)
[4] S. Vinod et al., Nature Commun. v5, 4541 (2014).
[5] R. H. Baughman and D. S. Galvao, Nature v375, 735 (1993).
[6] R. Wang et al., Science v366, 216 (2019)
[7] S Lei et al., Nature Nanotech. v11, 465 (2016).