A Temperature-Dependent Coarse-Graining Method for Nano Crystalline Materials, M.Sc. Thesis Sharif University of Technology ; Khoie, Amir Reza (Supervisor) ; Jahanshahi, Mohsen (Co-Advisor)
Abstract
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...
Cataloging briefA Temperature-Dependent Coarse-Graining Method for Nano Crystalline Materials, M.Sc. Thesis Sharif University of Technology ; Khoie, Amir Reza (Supervisor) ; Jahanshahi, Mohsen (Co-Advisor)
Abstract
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...
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