Simulation of Graphite Tubules on Parallel Computer Architectures

9310314瓦希塔我们建议用计算机模拟的方法来研究石墨管的结构和动力学性质。将研究的体系包括具有不同手性对称性的石墨管；具有相同或不同螺旋组合的同轴微管；碳笼；洋葱状碳簇；甜甜圈状石墨管环；以及石墨管阵列。紧束缚分子动力学，用于研究结构稳定性、有限温度下的力学性能、在外力作用下的结构变化--压缩、拉伸和扭转；裂纹扩展和断裂的过程。此外，还将开发新的模拟技术和高效的算法，并在并行体系结构上实现。

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.