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.
News published in Agência FAPESP Newsletter about the scholarship: