(667c) Equations of State for Hard Polyhedra
AIChE Annual Meeting
Thursday, November 7, 2013 - 1:04pm to 1:21pm
The role of shape in entropy-driven self-assembly has recently been highlighted in computer simulations of hard anisotropic particles. A rich diversity of crystal and other solid-like phases has been demonstrated in particular for hard polyhedra [1-5]. Hard polyhedra and other simple shapes can be good models for nano crystalline colloids when interactions are dominated by geometry. Though advancements in the synthesis of such nanoparticles are expanding our ability to create novel fluids and structured hierarchical materials, our understanding of the thermodynamics of anisotropic particles is still limited. Here we present equations of state for systems of hard polyhedra spanning the low-density fluid to high-density solid states, obtained numerically from equilibrium Monte Carlo simulations. We compare the results to various forms of equations of state from free volume and scaled particle theory. We discuss trends in the behavior for different shapes, and show some general features common to all systems.
 Haji-Akbari, A. et al., 2009. Disordered, quasicrystalline and crystalline phases of densely packed tetrahedra. Nature, 462(7274), pp.773–7.
 Agarwal, U. & Escobedo, F. A., 2011. Mesophase behaviour of polyhedral particles. Nature Materials, 10(3), pp.230–235.
 Ni, R. et al., 2012. Phase diagram of colloidal hard superballs: from cubes via spheres to octahedra. Soft Matter, 8(34).
 Damasceno, P.F., Engel, M. & Glotzer, S.C., 2012. Predictive Self-Assembly of Polyhedra into Complex Structures. Science, 337(6093), pp.453–457.
 Damasceno, P.F., Engel, M. & Glotzer, S.C., 2012. Crystalline assemblies and densest packings of a family of truncated tetrahedra and the role of directional entropic forces. ACS Nano, 6(1), pp.609–14.
 Henzie, J. et al., 2012. Self-assembly of uniform polyhedral silver nanocrystals into densest packings and exotic superlattices. Nature Materials, 11(2), pp.131–7.