Loading...

Investigation on Coupling of Molecular Dynamics Method and Temperature Related Cauchy Born Methods

Farsadnia, Saeed | 2014

525 Viewed
  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 46155 (09)
  4. University: Sharif University of Technology
  5. Department: Civil Engineering
  6. Advisor(s): Kazemi, Mohammad Taghi
  7. Abstract:
  8. Computational Nano Mechanics growth has led researchers towards the development of new multi-scale models. Accordingly, in this dissertation, a step was taken towards introduction, presentation and creation of a new concurrent multi-scale by studying the feasibility of coupling of molecular dynamics methods and temperature related Cauchy-born.To do so, firstly, the above mentioned methods have been studied and then in order to perform molecular dynamics simulations, a program written in C++ language has been used. The accuracy of the written code has been confirmed through studying intuitive phenomenon of gas perfect particle exit from cylinder with an open end. The interpretation of out put simulation results and computation of large quantities of scale range are performed using statistical thermodynamics and mechanics. Temperature quantity indicating turbulence and fluctuation of system particles, has been selected in the model as connecting link. In order to indicate the distribution trend of the source, turbulence created in the mid-range and proportional to the progress of time steps, a network of interconnected cells has been created. At the predetermined time steps, the temperature is computed in cellular network. Such, the process of temperature distribution, being the agent of turbulence distribution, has been modeled. At the next step, the basic relationship of Cauchy –born related to the temperature will be written based on the molecular dynamic model output of the cells in network border. To do so, the two parameters of temperature and entropy are required. The computation of entropy quantity won’t be possible directly using molecular dynamics output results. In order to overcome this challenge, a suggestion was made by the author and its complete resolution will be left for later
  9. Keywords:
  10. Nanotechnology ; Molecular Dynamics ; Entropy ; Cauchy-Born Rule ; Temperature Related Cauchy ; Temperature Distribution

 Digital Object List

 Bookmark