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Article
Calculation of Partition Functions for the Self-Assembly of Patchy Particles
The Journal of Physical Chemistry B (2011)
  • Eric Jankowski
  • Sharon C. Glotzer
Abstract
Partition functions encode all the thermodynamics of a system, but for most systems of practical importance, they cannot be calculated exactly. In this work we present a new hierarchical method for calculating partition functions to arbitrary precision. We discuss the algorithmic details of our implementation, including elements of shape-matching and entropy calculation for on-lattice and off-lattice systems. We highlight computational trade-offs between speed and accuracy, showing how this varies with temperature, and demonstrate its utility in studying nanoscale self-assembly for a system of model patchy particles.
Disciplines
Publication Date
December 8, 2011
Citation Information
Eric Jankowski and Sharon C. Glotzer. "Calculation of Partition Functions for the Self-Assembly of Patchy Particles" The Journal of Physical Chemistry B Vol. 115 Iss. 48 (2011)
Available at: http://works.bepress.com/eric_jankowski/2/