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Carbon Nanostructures: Modeling and Simulations

Abstract

The advancement of experimental techniques is allowing the production and manipulation of different types of materials at the nanoscale with great precision. This motivates the search for new functional materials to fulfill a large number of scientific and technological challenges. In particular, modeling and computer simulations in the reasearch on new materials provide two important contributions: they help to identify details that cannot be "seen" within or by the experiments, so contributing to a better interpretation of the results; and they help to predict new structures and their potential properties. This project consists of studying the structure and physical properties of two classes of nanostructures and nanostructured materials based on carbon: (i) purely organic; and (ii) hybrids/organometallics. The first consists of structures based on carbon as nanocomposites, 2D and 3D carbon nanostructures, carbon nanotube and/or graphene yarns and sheets, elastomers, etc. The second consists of nanostructures containing carbon-metal as graphene/metal substrates or nanoparticles, self-assembly of organic nanostructures in metal surfaces, etc. Mechanical, structural and thermal properties of these materials will be studied. Atomistic simulations by classical molecular dynamics (MD) methods will be used because they present the best cost/benefit to study systems containing many thousands of atoms. Reactive MD potentials known to be the state-of-the-art in classical simulations will be used. Models for the structure-property relationships in nanostructured materials will be used to interpret the results that will be, also, compared to the experiments. (AU)

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Scientific publications (10)
(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)
WANG, RUN; FANG, SHAOLI; XIAO, YICHENG; GAO, ENLAI; JIANG, NAN; LI, YAOWANG; MOU, LINLIN; SHEN, YANAN; ZHAO, WUBIN; LI, SITONG; et al. Torsional refrigeration by twisted, coiled, and supercoiled fibers. Science, v. 366, n. 6462, p. 216+, . (18/02992-4, 13/08293-7)
FONSECA, ALEXANDRE F.; DANTAS, SOCRATES O.; GALVAO, DOUGLAS S.; ZHANG, DIFAN; SINNOTT, SUSAN B.. The structure of graphene on graphene/C-60/Cu interfaces: a molecular dynamics study. Nanotechnology, v. 30, n. 50, . (18/02992-4, 13/08293-7)
DEL GRANDE, R. R.; FONSECA, ALEXANDRE F.; CAPAZ, RODRIGO B.. Energy barriers for collapsing large-diameter carbon nanotubes. Carbon, v. 159, p. 161-165, . (18/02992-4)
FONSECA, ALEXANDRE F.; GALVAO, DOUGLAS S.. Graphene-based nanoscale version of da Vinci's reciprocal structures. COMPUTATIONAL MATERIALS SCIENCE, v. 187, . (13/08293-7, 18/02992-4)
GAAL, VLADIMIR; RODRIGUES, VARLEI; DANTAS, SOCRATES O.; GALVAO, DOUGLAS S.; FONSECA, ALEXANDRE F.. New Zero Poisson's Ratio Structures. PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, v. 14, n. 3, . (18/02992-4, 13/08293-7)
ZHANG, DIFAN; FONSECA, ALEXANDRE F.; LIANG, TAO; PHILLPOT, SIMON R.; SINNOTT, SUSAN B.. Dynamics of graphene/Al interfaces using COMB3 potentials. PHYSICAL REVIEW MATERIALS, v. 3, n. 11, . (18/02992-4)
CANTUARIO, TIAGO E.; FONSECA, ALEXANDRE F.. High Performance of Carbon Nanotube Refrigerators. Annalen der Physik, v. 531, n. 4, . (18/02992-4)
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.; GALVAO, DOUGLAS S.. Self-tearing and self-peeling of folded graphene nanoribbons. Carbon, v. 143, p. 230-239, . (18/02992-4, 13/08293-7)
DE SOUSA, J. M.; AGUIAR, A. L.; GIRAO, E. C.; FONSECA, ALEXANDRE F.; SOUZA FILHO, A. G.; GALVAO, D. S.. Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane. Chemical Physics, v. 542, . (18/02992-4)

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