Simulating nature: From nanomaterials to ants
Prof. Douglas S. Galvao fomr Applied Physics Department in the State University of Campinas, Campinas-SP, Brazil will hive a talk on Thursday 03/11 at Angstrom building 6, ground floor.
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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 bucky papers [1], carbon nanotube-based artificial muscles [2,3], foams [4], auxetic crystals [5], etc. These materials present extremely complex morphologies, which makes it difficult to realistically model their mechanical and structural properties. In this talk, I 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). The new molecular dynamics simulation techniques based on reactive potentials are of particular interest that allows handling multi-million atom systems. These techniques can also be used for non-carbon materials, such as
chalcogenides [6] and other non-van der Waals solids [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] R. Wang et al., Science v366, 216 (2019).
[5] R. H. Baughman and D. S. Galvao, Nature v375, 735 (1993).
[6] S. Lei et al., Nature Nanotech. v11, 465 (2016)
[7] A. P. Balan et al., Nature Nanotech. v13, 602 (2018).