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Computational modeling of rupture mechanisms of graphene oxide

Grant number: 16/01736-9
Support Opportunities:Regular Research Grants
Duration: June 01, 2016 - May 31, 2018
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Vitor Rafael Coluci
Grantee:Vitor Rafael Coluci
Host Institution: Faculdade de Tecnologia (FT). Universidade Estadual de Campinas (UNICAMP). Limeira , SP, Brazil
Associated researchers: Marcos Dionizio Moreira


Graphene oxide (GO) is an important nanomaterial that has been used in various environmental applications due to its versatile chemical composition. Despite the great interest in GO and its properties, there is currently no consensus on its structural form and several models have been proposed. It has recently been proposed a model where the structure would consist of GO sheets and fragments physisorbed on the surface of these sheets (known as two-component model). These fragments would be highly oxidized graphene pieces generated during GO purification processes. However, the presence of these fragments was explained by a mechanism proposed in 2015 that suggested that a disintegration of the GO, caused by a treatment with NaOH under heating, generates these fragments. In this project we intend to study this proposed mechanism using first principles calculations and molecular dynamics simulations in order to contribute to the elucidation of structural GO model. (AU)

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Scientific publications (4)
(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)
COLUCI, V. R.; DANTAS, S. O.; TEWARY, V. K.. Generalized Green's function molecular dynamics for canonical ensemble simulations. Physical Review E, v. 97, n. 5, . (10/50646-6, 16/01736-9)
COLUCI, V. R.; DANTAS, S. O.; TEWARY, V. K.. Generalized Green's function molecular dynamics for canonical ensemble simulations. PHYSICAL REVIEW E, v. 97, n. 5, p. 11-pg., . (10/50646-6, 16/01736-9)
SCHEFFER, V. C.; THEVAMARAN, R.; COLUCI, V. R.. Compressive response and deformation mechanisms of vertically aligned helical carbon nanotube forests. Applied Physics Letters, v. 112, n. 2, . (16/01736-9, 10/50646-6)
DIONIZIO MOREIRA, M.; COLUCI, V. R.. Initial stages of graphene oxide cracking in basic media. Carbon, v. 142, p. 217-223, . (16/01736-9, 10/50646-6)

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