431107 Large Scale Simulations of the Fluid to Solid Transition of Hard Regular Polygons on the Titan Supercomputer

Wednesday, November 11, 2015: 4:15 PM
255B (Salt Palace Convention Center)
Joshua A. Anderson1, Michael Engel1, James Antonaglia2, Andres J. Millan3 and Sharon C. Glotzer4, (1)Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, (2)Department of Physics, University of Michigan, Ann Arbor, MI, (3)Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI, (4)Chemical Engineering, University of Michigan, Ann Arbor, MI

We perform large-scale simulations of hard regular polygons and determine the nature of the fluid to solid transition and whether there is an intermediate hexatic phase. Hard disks have a first order phase transition from fluid to hexatic and a continuous transition from hexatic to solid [1,2]. As the number of edges goes to infinity, hard regular polygons should behave the same, but different behavior is possible at small edge counts. Million-particle simulations are necessary to relax the finite size effects present in the two-phase region and to compute the quasi-long range translational correlation functions in the hexatic and solid phases. We develop and use HPMC [3,4] to run these simulations on the Titan supercomputer at the OLCF. HPMC is a scalable GPU-accelerated hard particle Monte Carlo simulation engine built on top of HOOMD-blue.

[1]       E. P. Bernard and W. Krauth, Phys. Rev. Lett., vol. 107, no. 15, p. 155704, Oct. 2011.

[2]       M. Engel, J. A. Anderson, S. C. Glotzer, M. Isobe, E. P. Bernard, and W. Krauth, Phys. Rev. E, vol. 87, no. 4, p. 042134, Apr. 2013.

[3]       J. A. Anderson, E. Jankowski, T. L. Grubb, M. Engel, and S. C. Glotzer, J. Comput. Phys., vol. 254, no. 1, pp. 27–38, Jul. 2013.

[4]       J. A. Anderson, M. E. Irrgang, and S. C. Glotzer, preprint

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