Stable algorithm for event detection in event-driven particle dynamics: logical states
Following the recent development of a stable event-detection algorithm for hard-sphere systems, the implications of more complex interaction models are examined. The relative location of particles leads to ambiguity when it is used to determine the interaction state of a particle in stepped potentials, such as the square-well model. To correctly predict the next event in these systems, the concept of an additional state that is tracked separately from the particle position is introduced and integrated into the stable algorithm for event detection.
KeywordsDEM Event-driven Molecular dynamics Square well Stepped potential Collision detection
The authors gratefully acknowledge the support of the German Research Foundation (DFG) through the Cluster of Excellence ‘Engineering of Advanced Materials’ at the University of Erlangen-Nuremberg and through Grant Po 472/25.
- 3.Bannerman MN, Sargant R, Lue L (2011) Dynamo: A free O(N) general event-driven simulator. J Comp Chem 32:3329–3338. doi: 10.1002/jcc.21915
- 6.Marín M, Risso D, Cordero P (1993) Efficient algorithms for many-body hard particle molecular-dynamics. J Comput Phys 109(2):306–317. doi: 10.1006/jcph.1993.1219