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Multi Scale Modeling of Carbon Nano Structures Using Brenner Potential Function, M.Sc. Thesis Sharif University of Technology ; Khoei, Amir Reza (Supervisor)
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
Cataloging briefMulti Scale Modeling of Carbon Nano Structures Using Brenner Potential Function, M.Sc. Thesis Sharif University of Technology ; Khoei, Amir Reza (Supervisor)
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
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