SC²S Colloquium - August 20, 2013

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Date: August 20, 2013
Room: 02.07.023
Time: 3:00 pm, s.t.


Wolfgang Nicka: Clustering Algorithms for the Detection of Clusters in Gases

Simulation software nowadays helps to gain insight into various processes that are being researched in science today. Especially molecular simulations have taken a strong foothold in the field of nano-scale physics. With the goal of gaining data about clustering processes in several homogeneous one-compound gases in order to improve understanding of these processes an input generator for the molecular simulation program MarDyn was implemented. Different reproducable scenarios were generated by it with the goal of observing nucleation behavior at certain temperatures. The compounds argon, ethane and R152A were chosen, whereby the choice thereof was oriented towards existing literature to allow for comparison. Simulations with these compounds were run to validate the expected behavior of these scenarios. Multiple clustering algorithms from literature were evaluated against each other and a graph clustering algorithm was implemented sequentially within MarDyn. Tests were conducted by running extensive simulations to validate the results of the simulation with related data from literature. Finally, a strategy to parallelize the implemented algorithm for more efficient use on multi-core computers was proposed.

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