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Modeling of Carbon Nanotubes with Molecular Dynamics and Application of Parallel Processing

Banihashemi, Parsa | 2010

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 40453 (09)
  4. University: Sharif University of Technology
  5. Department: Civil Engineering
  6. Advisor(s): Khoei, Amir Reza
  7. Abstract:
  8. Nanotechnology is the knowledge of future. Some people Compare the initialization of nanotechnology to the beginning of the industrial revolution. Experimental modeling of nano-materials can be so expensive, but, with the aid of computational nanomechanics, we can perform less experiments and more numerical simulation. In the past decades, applications of nanotubes in medicine, electrical engineering, mechanical engineering, building nano sensors, nano engines and etc caused a pervasive study on the mechanics of carbon nanotubes. In this Thesis, the writer has implemented the Tersoff interatomic potential to perform molecular dynamics simulations of carbon nanotubes. In this work, tensile and Torsional properties of carbon nanotubes has been studied and the effect of temperature and length is investigated. In the field of molecular dynamics, computation speed is the greatest obstacle in front of researchers. One way to overcome this obstacle is to generate parallel codes and run them on super-computers to obtain higher computational speed. In this work, methods of parallelization of molecular dynamics codes is mentioned and the spatial decomposition algorithm is used to parallelize the computer code. The code is in FORTRAN and the Message Passing Interface (MPI) is used for passing data messages among the processors. The performance curves of the algorithm on parallel systems with respect to different number of processors on distributed memory systems are also depicted.

  9. Keywords:
  10. Computational Nanomechanics ; Molecular Dynamics ; Carbon Nanotubes ; Parallel Processing ; Message Passing Interface (MPI)

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