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Molecular Dynamic Simulation of the Straining of Nano Cluster Aggregate

Nayebzadeh, Payam | 2013

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  1. Type of Document: M.Sc. Thesis
  2. Language: English
  3. Document No: 46686 (53)
  4. University: Sharif University of Technology, International Campus, Kish Island
  5. Department: Science and Engineering
  6. Advisor(s): Khoei, Amir Reza
  7. Abstract:
  8. We carry out computer simulations in the hope of understanding the properties of assemblies of molecules in terms of their structure and the microscopic interactions between them. This serves as a complement to conventional experiments, enabling us to learn something new, something that cannot be found out in other ways. One of the main families of simulation technique are molecular dynamics (MD). Over the last decade , nanoscience and nanotechnology have emerged as two of the pillars of the research that will lead us to the next industrial revolution. The fundamental entities of interest to nanoscience and nanotechnology are the isolated individual nanostructures and their assemblies. Nano structures are constructed from a countable (limited) number of atoms or molecules. One of this nanostructures is nanocluster and Nanocluster aggregates are blended with polymers to increase the Young modulus and ultimate properties of the resulting composite material. Properties of interest include the tensile strength, tear strength ,and wear resistance .The purpose of the current work is to obtain atomic scale understanding of straining a nanocluster aggregate to its breaking point. Copper is selected as a test material because of reliable interatomic potentials such as the ones based on the embedded atom method (EAM).Within the time and length scales attainable by molecular dynamics(MD) and energy minimization simulations .This is attempt to explore computationally nanocluster chain aggregate straining experiments[9-11]. Nevertheless ,there are differences between the experimental and simulation aggregates
  9. Keywords:
  10. Computer Simulation ; Molecular Dynamics ; Embedded Atomic Method (EAM)Potential ; Straining Nanocluster

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