A Coarse -Grained Model for Molecular Dynamics Simulation of Crystalline Nano- Structures

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Ahmadzadeh, Baharan | 2018

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Type of Document: M.Sc. Thesis
Language: English
Document No: 50987 (53)
University: Sharif University of Technology, International Campus, Kish Island
Department: Science and Engineering
Advisor(s): Khoei, Amir Reza; Jahanshahi, Mohsen
Abstract:
In this work, we investigate the application of coarse graining (CG) methods to molecular dynamics (MD) simulations. These methods provide access to length and time scales previously inaccessible to traditional materials, simulation techniques. However, care must be taken when applying any coarse graining strategy to ensure that we preserve the material properties of the system we are interested in. The most prominent of these techniques is the so called multi scale coarse graining (MS-CG) method. In this study we will focus on the modeling of crystalline Nano structures using coarse graining as one of the approaches in multi scale analysis the force matching method is mainly followed to perform the formulation. We will drive the potential for coarse graining and calculate force in both system. Coarse graining will reduce simulation time and by comparing forces with both potentials shows that main properties in reference model are preserve in CG model
Keywords:
Coarse Grained Model ; Molecular Dynamics ; Multi-Scale Simulation ; Nanocrystal

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