Modeling Sustained Chain Reactions In Carbon Nanotubes

We have developed a computational technique for tracking chain reactions along functionalised one-dimensional lattices, specifically single walled carbon nanotubes (SWNT). A hybrid Molecular Dynamics/Monte Carlo algorithm has been used for a coarse-grained model of a SWNT. The parametric space comprises the activation energies of the functional groups, and the fraction of enthalpy released during the reaction which is converted into translational kinetic energy. With the help of these two handles, we have estimated the stabilities of the proposed nanostructures and explored boundaries within which a reaction that has been initiated at one end of the nanotube will be sustained along its length. Finally, the effect of the density of loading of the functional groups has been studied with respect to the aforementioned details.