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

Chakraborti, N.
Das, S.
Jayakanth, R.
Pekoz, R.
Erkoç, Şakir
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.


Plastic deformation induced microstructure evolution through gradient enhanced crystal plasticity based on a non-convex Helmholtz energy
Klusemann, Benjamin; Yalçınkaya, Tuncay (Elsevier BV, 2013-09-01)
A gradient crystal plasticity model in the framework of continuum thermodynamics and rate variational formulation is presented for the description of plastic deformation patterning in a system with non-convex energetic hardening. The paper focuses on the extension of the 1D deformation patterning analysis of Yalcinkaya et al. (2011) to 2D for monotonic loading histories. Solution algorithm is based on the simultaneous solution of displacement and plastic slip fields, which have been considered as primary va...
DAG, O; KUPERMAN, A; OZIN, GA (Wiley, 1994-02-01)
Uniform arrays of intrazeolite germanium nanoclusters have been produced by the topotactic chemical vapor deposition of digermane within the diamond network of alpha-cages of acid zeolite Y and the main channel of mordenite. The conditions within the zeolite hosts ensure that the Ge2H2 CVD-type anchored precursors self-assemble to produce the anchored (Ge8)n+ nanoclusters shown in the Figure.
Genetic Algorithm Application to the Structural Properties of Si-Ge Mixed Clusters
Dugan, Nazim; Erkoç, Şakir (Informa UK Limited, 2009-01-01)
Optimum geometries of silicon-germanium (Si-Ge) clusters are found using a single parent genetic algorithm. 100 atom and 150 atom clusters are studied with some variety of compositions and initial geometries. Total interaction energies, distances of Si and Ge atoms to the cluster centers, and average bond lengths are calculated. Si-core Ge-shell geometry is found to be favorable compared to other geometries.
FeCrC, FeW, and NiAl Modified Iron-Based Alloy Coating Deposited by Plasma Transferred Arc Process
Yilmaz, Serdar Osman; Özenbaş, Ahmet Macit; Yaz, Mehmet (Informa UK Limited, 2011-01-01)
The technique of alloying X120Mn12 steel substrate by plasma transferred arc process was used for development of a surface having high wear resistance. High carbon ferrochromium, ferrotungsten, and nickel-aluminum intermetallic powders were combined to form M7C3 carbides inside Fe-based composite surface coating. The phase transformations on these coated surfaces were comprehensively examined by using a combination of scanning electron microscopy (SEM) with energy dispersive spectrometry microanalysis, diff...
Quantum-chemical treatment of the linoleic acid molecule and two of its conjugated isomers
Kurban, Sevil; ERKOÇ, Figen; Erkoç, Şakir (Wiley, 2009-10-01)
The structural, vibrational and electronic properties of die linoleic acid molecule and two of its conjugated isomers were investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (PM3), and the density functional theory (B3LYP) calculations. The geometries of the considered molecules were optimized; the vibrational dynamics and the electronic properties were calculated in their ground states in the gas phase. It was found...
Citation Formats
N. Chakraborti, S. Das, R. Jayakanth, R. Pekoz, and Ş. Erkoç, “Genetic algorithms applied to Li+ ions contained in carbon nanotubes: An investigation using particle swarm optimization and differential evolution along with molecular dynamics,” MATERIALS AND MANUFACTURING PROCESSES, pp. 562–569, 2007, Accessed: 00, 2020. [Online]. Available: