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A Temperature-Dependent Coarse-Graining Method for Nano Crystalline Materials

Vahed Mohammad Ghasemloo, Zahra | 2017

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  1. Type of Document: M.Sc. Thesis
  2. Language: English
  3. Document No: 50910 (53)
  4. University: Sharif University of Technology, International Campus, Kish Island
  5. Department: Science and Engineering
  6. Advisor(s): Khoie, Amir Reza; Jahanshahi, Mohsen
  7. Abstract:
  8. The molecular dynamic (MD) method was first reported by Alder and Wainwright in the late 1950s to study the interaction of hard spheres. Molecular dynamic (MD) simulation is a technique for computing equilibrium and forwarding properties for classical many-body systems. This is a reasonable and often excellent approximation for a wide range of systems and properties. Although molecular dynamics method provide the kind of detail necessary to resolve molecular structure and localized interaction, this fidelity comes with a price. Namely, both the size and time scales of the model are limited by numerical and computational boundaries.The multi scale approach taken by the computational materials program is a formulation of a set of integrated prognostic models that bridge the time and length scales associated with material treatment from the nano through the meso scale. At the atomistic and molecular level, the reliance is on molecular mechanics, molecular dynamics, and coarse grained simulation. To help overcome these limitation, coarse grained methods are available that represent molecular chains are simpler models. In this study, the coarse graining approach as one of the multi scale approach is employed to analysis FCC crystal. A temperature-dependent formulation specialized for these types of crystals are presented and the results are compared with atomic simulations. Relative entropy methods are used as the main method for deriving the associated potential
  9. Keywords:
  10. Temperature Dependent Properties ; Molecular Dynamics ; Multiscale Hierarchical Analysis ; Relative Entropy ; Mechanical Behavior ; Coarse-grained Model at Base Pair Level

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