Coarse Grained-Atomistic Concurrent Multi-Scale Modeling for Numerical Simulation of Mechanical Behavior of Heterogeneous Materials in Nano-cale, M.Sc. Thesis Sharif University of Technology ; Khoei, Amir Reza (Supervisor)
Abstract
In this thesis, a method has been exploited to couple the atomistic domain with the coarse-grained domain. Since molecular dynamics has a high computational cost when a large number of atoms exist, coarse-grained molecular dynamics was used in which a number of atoms are assumed as a bigger bid and interatomic potential is modified for bids so that the material’s mechanical properties remain constant. This method not only reduces the computational cost of calculating forces in molecular dynamics simulation but also, the time step used in Coarse-Grained Methods can be more than atomistic simulations as the frequency of occurring phenomena in CG scale is less than atomistic scale.The advantage...
Cataloging briefCoarse Grained-Atomistic Concurrent Multi-Scale Modeling for Numerical Simulation of Mechanical Behavior of Heterogeneous Materials in Nano-cale, M.Sc. Thesis Sharif University of Technology ; Khoei, Amir Reza (Supervisor)
Abstract
In this thesis, a method has been exploited to couple the atomistic domain with the coarse-grained domain. Since molecular dynamics has a high computational cost when a large number of atoms exist, coarse-grained molecular dynamics was used in which a number of atoms are assumed as a bigger bid and interatomic potential is modified for bids so that the material’s mechanical properties remain constant. This method not only reduces the computational cost of calculating forces in molecular dynamics simulation but also, the time step used in Coarse-Grained Methods can be more than atomistic simulations as the frequency of occurring phenomena in CG scale is less than atomistic scale.The advantage...
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