Simulation of Graphite Tubules on Parallel Computer Architectures

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9310314 Vashishta We propose to study the structural and dynamical properties of graphitic tubules by means of computer simulation. The systems to be studied will include graphitic tubules with different chiral symmetry; coaxial microtubes with the same or different helical combinations; carbon cages; onion-like carbon clusters; doughnut-like graphitic tubule ring; and graphitic tubule arrays. Tight-binding molecular dynamics, used to investigate the structural stability, mechanical properties at finite temperature, structural transformations under external stresses-- compressing, stretching and twisting; the process of crack propagation and fragmentation. In addition, new simulation techniques and efficient algorithms will be developed and implemented on parallel architectures.