title: Offset configurations for single- and double-strand DNA inside single-walled carbon nanotubes.
abstract: Nanotechnology is a rapidly expanding research area, and it is believed that the unique properties of molecules at the nano-scale will prove to be of substantial benefit to mankind, especially so in medicine and electronics. Here we use applied mathematical modelling exploiting the basic principles of mechanics and the 6-12 Lennard-Jones potential function together with the continuum approximation, which assumes that intermolecular interactions can be approximated by average atomic surface densities. We consider the equilibrium offset positions for both single-strand and double-strand DNA molecules inside a single-walled carbon nanotube, and we predict offset positions with reference to the cross-section of the carbon nanotube. For the double-strand DNA, the potential energy is determined for the general case for any helical phase angle ϕ, but we also consider a special case when ϕ = π, which leads to a substantial simplification in the analytical expression for the energy. As might be expected, our results confirm that the global minimum energy positions for a single-strand DNA molecule and a double-strand DNA molecule will lie off axis and they become closer to the tube wall as the radius of the tube increases.
authors.affiliation: School of Mathematical Sciences, The University of Adelaide, Adelaide, SA, 5005, Australia, mansoor.alshehri@adelaide.edu.au.
authors.forename: Mansoor H
authors.initials: MH
authors.lastname: Alshehri
authors.forename: Barry J
authors.initials: BJ
authors.lastname: Cox
authors.forename: James M
authors.initials: JM
authors.lastname: Hill
mesh_terms: D004277:DNA, Single-Stranded / Q000737:chemistry*; D008954:Models, Biological; D037742:Nanotubes, Carbon / Q000737:chemistry*
chemical_list: D004277:DNA, Single-Stranded; D037742:Nanotubes, Carbon