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Modeling and simulation of physical properties of materials


Some materials are special because of their special, different, not intuitive, unexpected, exceptional, surprising properties. Graphene is a known example due to its combination of very spcial physical properties. Auxectic materials that expand (contract) when stretched (compressed) are also examples of special materials. Not only the graphene, which reminds us about the interesting properties of the materials at nano scale, but also the auxectic materials demonstrate the relevant role of the knowledge of the structure-property relationships of materials. In this project, we propose the study of four main research topics. They consist of the continuation of promising research topics that I have started before, and new ones. In short, the main subjects to be studied here are: i) simulation of nanostructures and hybrid carbon-metal materials; ii) simulation and modeling of structures with special mechanical properties; iii) computational study of thermal transport in hybrid nanostructures; and iv) electronic properties of nanostructures. While the simulations and numerical calculations will be performed using state-of-the-art computational packages, the modeling of some special properties of materials will be performed based on known models for porous materials and various structures. The results will be, whenever possible, compared to the experimental ones and/or those present in the literature. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DE SOUSA, J. M.; AGUIAR, A. L.; GIRAO, E. C.; FONSECA, ALEXANDRE F.; COLUCI, V. R.; GALVAO, D. S.. Mechanical properties of single-walled penta-graphene-based nanotubes: A DFT and Classical molecular dynamics study. Chemical Physics, v. 547, . (20/02044-9, 18/02992-4)
FONSECA, ALEXANDRE F.. Twisting or untwisting graphene twisted nanoribbons without rotation. Physical Review B, v. 104, n. 4, . (20/02044-9)

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