Multi Scale Modeling of Carbon Nano Structures Using Brenner Potential Function

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Ziapour, Rouzbeh | 2013

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Type of Document: M.Sc. Thesis
Language: English
Document No: 46929 (53)
University: Sharif University of Technology, International Campus, Kish Island
Department: Science and Engineering
Advisor(s): Khoei, Amir Reza
Abstract:
Due to high cost and ineffectiveness of molecular models a new method for coupling continuum models with molecular models is used. In this method, the continuum and molecular domains are overlapped. Comparing the results obtained from the concurrent simulations and molecular dynamic simulations proves the accuracy of the method used. The method is used for modeling single layered graphene sheets, stress contours are presented for multiscale and both static and dynamic simulations of concurrent. For multiscale simulations two different carbon nano tubes are investigated and strees-bond angle and strees-bond length are also presented
Keywords:
Multiscale Modeling ; Graphine ; Carbon Nanotubes ; Brenner Potential Function ; Molecular Dynamic Modeling

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