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Modeling carbon nanostructured materials

Abstract

It is well known that at nanoscale, materials present very much special physical properties. However, it remains a challenge in Nanoscience and Nanotechnology the development of nanostructured materials possessing the most of the special properties of the individual nanostructures that compose them. In this context, this project aims to investigate mechanical, structural and thermal properties of materials that contain or are formed by nanostructures. Specifically, it will be studied: i) nanostructured materials as carbon nanotube sheets and yarns obtained from pulling fibers out of nanotube forest; and ii) nanocomposite materials formed by mixture of carbon graphitic nanostructures into polymer matrices. Despite the differences among the above systems, common tools of molecular dynamics simulations will be employed to discover and describe their physical properties. The properties of some individual nanostructures will be studied separately to see how they determine the properties and behavior of nanostructured materials. Despite the use of continuum models to describe the general properties of the macroscopic nanostructured materials, as the carbon nanotube sheets and yarns, small but relevant parts of these materials will be defined so that they can be investigated by means of molecular dynamics simulations. Also, the behavior of parts of a recently proposed process of formation of carbon nanotube sheets and yarns will be investigated by means of atomistic simulations. Theoretical predictions will be compared with available experimental results. (AU)

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Scientific publications (5)
(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)
ZHANG, HENGJI; FONSECA, ALEXANDRE F.; CHO, KYEONGJAE. Tailoring Thermal Transport Property of Graphene through Oxygen Functionalization. Journal of Physical Chemistry C, v. 118, n. 3, p. 1436-1442, . (12/10106-8)
MOSTERIO, NEWTON C. B.; FONSECA, ALEXANDRE F.. Thermal expansion behavior of holes in graphene nanomeshes. Physical Review B, v. 89, n. 19, . (12/10106-8)
FONSECA, ALEXANDRE F.; ZHANG, HENGJI; CHO, KYEONGJAE. Formation energy of graphene oxide structures: A molecular dynamics study on distortion and thermal effects. Carbon, v. 84, p. 365-374, . (12/10106-8)
MUNIZ, ANDRE R.; FONSECA, ALEXANDRE F.. Carbon-Based Nanostructures Derived from Bilayer Graphene with Zero Thermal Expansion Behavior. Journal of Physical Chemistry C, v. 119, n. 30, p. 17458-17465, . (12/10106-8, 13/10036-2)
PERIM, E.; FONSECA, A. F.; PUGNO, N. M.; GALVAO, D. S.. Violation of the universal behavior of membranes inside cylindrical tubes at nanoscale. EPL, v. 105, n. 5, . (13/08293-7, 12/10106-8)

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