Simulation of Graphite Tubules on Parallel Computer Architectures

我们提出用计算机模拟的方法来研究石墨管的结构和动力学特性。待研究的体系将包括具有不同手性对称性的石墨小管；具有相同或不同螺旋组合的同轴微管；碳笼;洋葱状碳团簇；甜甜圈状石墨管环；石墨管阵列。紧密结合分子动力学，用于研究结构稳定性，有限温度下的机械性能，外部应力下的结构转变-压缩，拉伸和扭转；裂纹扩展和破碎的过程。此外，新的仿真技术和高效算法将在并行架构上开发和实现。

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.