Structure and properties of carbon nanotube - DNA complexes

• Grant number: 12/19490-5
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: January 01, 2013
• End date: May 31, 2013
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Alexandre Fontes da Fonseca
• Grantee: Débora Silva Santos
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil

Abstract

This project proposes a theoretical investigation, by means of molecular dynamics simulations, of the energy, structure, and mechanical and thermal properties of complexes formed by carbon nanotubes and DNA molecules. We first intend to investigate how a DNA molecule wraps itself around or inside carbon nanotubes of different sizes and quirality, and the effects of thermal fluctuations. We will calculate the elastic modulus of the carbon nanotube in the presence of DNA, and the coefficient of thermal expansion of the complex. The results will be discussed and compared with those present in the literature.(AU)