Genetic algorithms applied to Li+ ions contained in carbon nanotubes:: An investigation using particle swarm optimization and differential evolution along with molecular dynamics

Empirical potentials based upon two and three body interactions were applied to the Li+ -C system, assuming the Li+ ions to be distributed inside high-symmetry, single walled carbon nanotubes of different chirality. Structural optimizations for various assemblages were conducted using evolutionary and genetic algorithms, where differential evolution and particle swarm optimization techniques worked satisfactorily. The results were compared with the outcome of some rigorous molecular dynamics simulations. The potential for using the carbon nanotubes in the negative electrode of lithium ion batteries was also critically examined.