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http://dx.doi.org/10.13067/JKIECS.2019.14.1.147

Molecular Dynamics Simulation Design and Implementation for Nozzles and Turbines  

Kim, Su-Hee (Division of Computer and Information Engineering, Hoseo University)
Publication Information
The Journal of the Korea institute of electronic communication sciences / v.14, no.1, 2019 , pp. 147-154 More about this Journal
Abstract
In this research, a molecular dynamics system was designed and developed to calculate trajectories of molecules in nozzles and turbin blades. The Lennard-Jones potential model was used to approximate the interaction between a pair of molecules and the Verlet integration is used as a numerical method to integrate Newton's equations of motion. To compute Lennard-Jones potential functions, for the number of molecules N, the computation complexity $O(N^2)$ for interactions of all pairs of molecules is reduced to O(N) by using cutoff radius $r_c$. This was implemented to save CPU times.
Keywords
Nozzle; Turbine; Molecular Dynamics; Model; Simulation;
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