Investigation of carbon nanotube networks using computational simulation

• Grant number: 07/03923-1
• Support type: Research Grants - Young Investigators Grants
• Duration: May 01, 2008 - April 30, 2011
• Field of knowledge: Physical Sciences and Mathematics - Physics
• Principal Investigator: Vitor Rafael Coluci
• Grantee: Vitor Rafael Coluci
• Home Institution: Faculdade de Tecnologia (FT). Universidade Estadual de Campinas (UNICAMP). Limeira , SP, Brazil

Abstract

In this proposal, computational simulations will be used to investigate carbon nanotube networks by applying molecular dynamics techniques. These networks are arrangements of carbon nanotubes that can be weakly or strongly connected on regions of two or more crossing nanotubes. Recently, these networks have been used in the development of electronic devices and chemical sensors. The techniques to fabricate these networks usually lead to random arrangements. However, under specific conditions, ordered networks can be formed, as the case of networks produced on crystal surfaces such as silicon carbide (SiC) surfaces. The current investigation will be focused specifically on the mechanical properties of random networks of weakly connected nanotubes and on the formation and ordering processes of networks formed on SiC surfaces. To accomplish that it will be used the molecular dynamics technique based on tight-binding semiempirical and reactive empirical potentials. The simulations will be carried out on a computer cluster which will be requested in this proposal in order to allow the use of serial and parallel codes. (AU)

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)

UMBUZEIRO, G. A.; COLUCI, V. R.; HONORIO, J. G.; GIRO, R.; MORALES, D. A.; LAGE, A. S. G.; MAZZEI, J. L.; FELZENSZWALB, I.; SOUZA FILHO, A. G.; STEFANI, D.; ALVES, O. L. Understanding the interaction of multi-walled carbon nanotubes with mutagenic: organic pollutants using computational modeling and biological experiments. TRAC-TRENDS IN ANALYTICAL CHEMISTRY, v. 30, n. 3, SI, p. 437-446, MAR 2011. Web of Science Citations: 18.

COLUCI, V. R.; DOS SANTOS, R. P. B.; GALVAO, D. S. Topologically Closed Macromolecules Made of Single Walled Carbon Nanotubes-'Super'-Fullerenes. Journal of Nanoscience and Nanotechnology, v. 10, n. 7, p. 4378-4383, JUL 2010. Web of Science Citations: 5.

COLUCI, VITOR R.; PUGNO, NICOLA M. Molecular Dynamics Simulations of Stretching, Twisting and Fracture of Super Carbon Nanotubes with Different Chiralities: Towards Smart Porous and Flexible Scaffolds. JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, v. 7, n. 7, SI, p. 1294-1298, JUL 2010. Web of Science Citations: 8.

COLUCI, V. R.; TIMOTEO, V. S.; GALVAO, D. S. Thermophoretically driven carbon nanotube oscillators. Applied Physics Letters, v. 95, n. 25, p. 253103-253103, 2009. Web of Science Citations: 12.