Stable and metastable hard-sphere crystals in fundamental measure theory
نویسندگان
چکیده
منابع مشابه
A fundamental measure theory for the sticky hard sphere fluid.
We construct a density functional theory (DFT) for the sticky hard sphere (SHS) fluid which, like Rosenfeld's fundamental measure theory (FMT) for the hard sphere fluid [Y. Rosenfeld, Phys. Rev. Lett. 63, 980 (1989)], is based on a set of weighted densities and an exact result from scaled particle theory (SPT). It is demonstrated that the excess free energy density of the inhomogeneous SHS flui...
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Two versions of the fundamental measure density functionals together with a new interfacial density profile parametrization were used to study the hard-sphere crystal-melt interface in the framework of the fundamental measure density functional theory. The equilibrium interfacial density profiles and interfacial free energies were found as a result of minimization of grand canonical potential o...
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A property of central interest for theoretical study of nanoconfined fluids is the density distribution of molecules. The density profile of the hard-sphere fluids confined within nanoslit pores is a key quantity for understanding the configurational behavior of confined real molecules. In this report, we produce the density profile of the hard-sphere fluid confined within nanoslit pores using ...
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We reformulate Rosenfeld’s fundamental-measure theory using the excess Helmholtz energy density from the Boublik–Mansoori–Carnahan–Starling–Leland equation of state instead of that from the scaled-particle theory. The new density functional theory yields improved density distributions, especially the contact densities, of inhomogeneous hard-sphere fluids as well as more accurate direct and pair...
متن کاملFundamental measure theory for hard-sphere mixtures revisited: the White Bear version
We develop a density functional for hard-sphere mixtures which keeps the structure of Rosenfeld’s fundamental measure theory (FMT) whilst inputting the Mansoori–Carnahan–Starling–Leland bulk equation of state. Density profiles for the pure hard-sphere fluid and for some binary mixtures adsorbed at a planar hard wall obtained from the present functional exhibit some improvement over those from t...
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ژورنال
عنوان ژورنال: Physical Review E
سال: 2013
ISSN: 1539-3755,1550-2376
DOI: 10.1103/physreve.88.022301