Ultra-large Scale Molecular Dynamics Simulation for Nano-engineering
β Scribed by YIN, X; ZHAO, J; LIANG, S; LIU, Y; WANG, D; DENG, S; HOU, J
- Book ID
- 123185993
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 398 KB
- Volume
- 24
- Category
- Article
- ISSN
- 1005-9040
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We describe the historical development of large-scale nonequilibrium molecular-dynamics (NEMD) computer simulations of fracture at Los Alamos. We have found that dynamic crack propagation leads to energy buildup that seeds instabilities, such as dislocation emission and branching. Recent three-dimen
tasks, which results in considerable CPU time savings. This method is based on selectively limiting the calculation of A method of optimizing molecular dynamics calculations is presented. The method employs multiple time steps across the computhe forces and the neighbor list updating, according to t