Stable algorithm for event detection in event-driven particle dynamics

被引：0
作者：
Marcus N. Bannerman
Severin Strobl
Arno Formella
Thorsten Pöschel
机构：
[1] University of Aberdeen,School of Engineering
[2] Friedrich-Alexander-Universität Erlangen-Nürnberg,Institute for Multiscale Simulation
[3] Universidad de Vigo,Department of Computer Science
来源：
Computational Particle Mechanics | 2014年 / 1卷
关键词：
DEM; Event-driven; Molecular dynamics; Hard sphere; Collision detection;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Event-driven particle dynamics is a fast and precise method to simulate particulate systems of all scales. In this work it is demonstrated that, despite the high accuracy of the method, the finite machine precision leads to simulations entering invalid states where the dynamics are undefined. A general event-detection algorithm is proposed which handles these situations in a stable and efficient manner. This requires a definition of the dynamics of invalid states and leads to improved algorithms for event-detection in hard-sphere systems.
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页码：191 / 198
页数：7
相关论文
共 71 条
[1]  
Alder BJ(1959)Studies in molecular dynamics. 1. general method J Chem Phys 31 459-466
[2]  
Wainwright TE(1989)Molecular dynamics simulation using hard particles Comput Phys Rep 9 301-353
[3]  
Allen MP(2011)Dynamo: a free o(n) general event-driven simulator J Comput Chem 32 3329-3338
[4]  
Frenkel D(2010)Cellular dynamic simulator: an event driven molecular simulation environment for cellular physiology Neroinformatics 8 63-82
[5]  
Talbot J(2010)Discrete perturbation theory applied to lennard-jones and yukawa potentials J Chem Phys 133 234-8631
[6]  
Bannerman MN(2002)Phase diagrams for a multistep potential model of J Chem Phys 116 8625-151
[7]  
Sargant R(1997)-alkanes by discontinuous molecular dynamics and thermodynamic perturbation theory J Phys 1 137-764
[8]  
Lue L(2005)Quantitative study of a freely cooling granular medium J Comput Phys 202 737-793
[9]  
Byrne MJ(2005)Neighbor list collision-driven molecular dynamics simulation for nonspherical hard particlesi. i. algorithmic details J Comput Phys 202 765-593
[10]  
Waxham MN(1989)Neighbor list collision-driven molecular dynamics simulation for nonspherical hard particles: ii. applications to ellipses and ellipsoids J Stat Phys 57 581-57
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