md2011-01-note 4

md2011-01-note 4 - 2) MD for Dynamical Processes I Whenever...

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Unformatted text preview: 2) MD for Dynamical Processes I Whenever statistics are needed for dynamical simulations, we must rely on classical (non-QM) MD. I For example, MD can be used to model the ion irradiation process of carbon nanotubes or graphene. I Allows collecting good statistics for nanostructures (a few hundred atoms). For example: I For graphene, we sampled 16 irradiation energies, 5 ions and irradiation angles θ ∈ [ , 90 ◦ [ . Total number of simulations was ∼ 2 . 000 . 000. I Simulation system consisted of 800 atoms plus the ion, time ∼ 1- 2 ps. I References 1 1 [Phys. Rev. B 71, 205408 (2005)] , [New J. Phys. 8, 115 (2006)],[Phys. Rev. B 81, 153401 (2010)], [Phys. Rev. B 83, 115424 (2011)] Notes Carbon nanotubes, B/N substitu- tion: each datapoint ∼ 200 simulations Graphene, defect production: each datapoint ∼ 2000 simulations Graphene, θ ∈ [ , 90 ◦ [ : total of ∼ 2 . 000 . 000 simulations Notes 3) Statistical Methods for Long Times/Combined Effects I With the produced data, two problems remain: long...
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.

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md2011-01-note 4 - 2) MD for Dynamical Processes I Whenever...

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