Inhomogeneous fluids of colloidal hard dumbbells: Fundamental measure theory and Monte Carlo simulations

被引:0
作者
Marechal, Matthieu [1 ]
Goetzke, Hanns Hagen [1 ]
Haertel, Andreas [1 ]
Loewen, Hartmut [1 ]
机构
[1] Univ Dusseldorf, Inst Theoret Phys 2, D-40225 Dusseldorf, Germany
关键词
DENSITY-FUNCTIONAL THEORY; FREE-ENERGY MODEL; SPHERE MIXTURES; BAND-GAP; PHASE; THERMODYNAMICS; MOLECULES; EQUATION; LIQUID; STATE;
D O I
暂无
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recently, a density functional theory for hard particles with shape anisotropy was developed, the extended deconvolution fundamental measure theory (edFMT). We apply edFMT to hard dumbbells, arguably the simplest non-convex shape and readily available experimentally in the form of colloids. We obtain good agreement between edFMT and Monte Carlo simulations for fluids of dumbbells in a slit and for the same system under gravity. This indicates that edFMT can be successfully applied to nearly all colloidal shapes, not just for the convex shapes for which edFMT was originally derived. A theory, such as edFMT, that allows a fast and general way of mapping the phase behavior of anisotropic colloids, can act as a useful guide for the design of colloidal shapes for various applications. (C) 2011 American Institute of Physics. [doi:10.1063/1.3664742]
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页数:13
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