Journal
MATERIALS AND MANUFACTURING PROCESSES
Volume 22, Issue 5-6, Pages 562-569Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/10426910701319605
Keywords
carbon nanotube; clusters; differential evolution; genetic algorithms; lithium carbon system; lithium ion battery; molecular dynamics; particle swarm optimization
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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.
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