Density-functional theory for the interfacial properties of a dipolar fluid

Teixeira, Paulo Ivo Cortez; Gama, M. M. Telo da

doi:10.1088/0953-8984/3/1/009

Cited by 81 publications

(42 citation statements)

References 22 publications

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“…We approximate the excess free-energy functional in terms of the modified mean-field density functional theory [21][22][23]. Using equation (13) for the present slab-like geometry, one obtains the following expression:…”

Section: The Excess Free-energy Functionalmentioning

confidence: 99%

Phase transitions and ordering of confined dipolar fluids

Szalai

Dietrich

2009

Eur. Phys. J. E

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Abstract. We apply a modified mean-field density functional theory to determine the phase behavior of Stockmayer fluids in slit-like pores formed by two walls with identical substrate potentials. Based on the Carnahan-Starling equation of state, a fundamental-measure theory is employed to incorporate the effects of short-ranged hard-sphere-like correlations while the long-ranged contributions to the fluid interaction potential are treated perturbatively. The liquid-vapor, ferromagnetic-liquid-vapor, and ferromagneticliquid-isotropic-liquid first-order phase separations are investigated. The local orientational structure of the anisotropic and inhomogeneous ferromagnetic liquid phase is also studied. We discuss how the phase diagrams are shifted and distorted upon varying the pore width.

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Section: The Excess Free-energy Functionalmentioning

confidence: 99%

Phase transitions and ordering of confined dipolar fluids

Szalai

Dietrich

2009

Eur. Phys. J. E

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“…The dipolar contribution to the free energy is treated in the so-called modified mean-field approximation [37][38][39],…”

Section: B Dipolar Interactionmentioning

confidence: 99%

Orientational order in dipolar fluids consisting of nonspherical hard particles

Groh

Dietrich

1997

Phys. Rev. E

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We investigate fluids of dipolar hard particles by a certain variant of density-functional theory. The proper treatment of the long range of the dipolar interactions yields a contribution to the free energy which favors ferromagnetic order. This corrects previous theoretical analyses. We determine phase diagrams for dipolar ellipsoids and spherocylinders as a function of the aspect ratio of the particles and their dipole moment. In the nonpolar limit the results for the phase boundary between the isotropic and nematic phase agree well with simulation data. Adding a longitudinal dipole moment favors the nematic phase. For oblate or slightly elongated particles we find a ferromagnetic liquid phase, which has also been detected in computer simulations of fluids consisting of spherical dipolar particles. The detailed structure of the phase diagram and its evolution upon changing the aspect ratio are discussed in detail.

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“…If isotropic phases of dipolar fluids form interfaces (such as liquid-vapor or fluid-wall interfaces) the broken translational invariance gives rise to interesting local orientational order tied to the interface [4,5,6,7,8]. Recently such orientational profiles have become experimentally accessible through ellipsometry [9,10,11,12].…”

Section: Introductionmentioning

confidence: 99%

Global phase diagrams of binary dipolar fluid mixtures

Szalai

Dietrich²

2005

Molecular Physics

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We apply a modified mean-field density functional theory to determine the phase behavior of binary mixtures of Stockmayer fluids whose spherical constituents interact according to Lennard-Jones (LJ) pair potentials with embedded pointlike dipole moments. On the basis of systematic numerical calculations we construct the global phase diagrams of these systems in the three-dimensional thermodynamic space of temperature, pressure, and chemical potential difference of the two components. The vapor-liquid, isotropic liquid -isotropic liquid, isotropic liquid -ferromagnetic liquid, and ferromagnetic liquid -ferromagnetic liquid first-order phase separations are investigated. The loci of the second-order isotropic fluid -ferromagnetic fluid transition are calculated from Landau theory. Liquid-vapor and liquid-liquid critical lines, tricritical lines, triple lines, and lines of critical end points of the binary Stockmayer mixtures are also determined. We discuss how the topology of the phase diagrams change upon varying the strengths of the two dipole moments of the two species as well as their sizes.

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Density-functional theory for the interfacial properties of a dipolar fluid

Cited by 81 publications

References 22 publications

Phase transitions and ordering of confined dipolar fluids

Phase transitions and ordering of confined dipolar fluids

Orientational order in dipolar fluids consisting of nonspherical hard particles

Global phase diagrams of binary dipolar fluid mixtures

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