Liquid-vapor and liquid-liquid interfaces in Ising fluids: An integral equation approach

Omelyan, I. P.; Folk, R.; Mryglod, I. M.; Fenz, Walter D.

doi:10.1063/1.2709885

Cited by 5 publications

(3 citation statements)

References 51 publications

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“…Whereas in general this interaction can be long-range, the common practice is to restrict it to several neighbors. In spite of the model simplicity, the obtained results demonstrate − that the Ising fluids possess features qualitatively similar to those of real dipolar magnetic fluids. In addition, one can mention the successful application of the Ising model to the description of the solid magnetic materials.…”

Section: Introductionmentioning

confidence: 76%

“…The magnetic dipole–dipole interaction that determines the behavior of magnetic fluids is long-range and depends on the orientation of the intermolecular axis with respect to the direction of the magnetic moments, ranging from attractive (tail-to-tail orientation of the dipoles) to repulsive (side-by-side orientation). To simplify the problem, the so-called Ising fluid − in which the interaction between the magnetic moments of the fluid molecules does not depend on the orientation of the intermolecular axis and involves only one component of the magnetic moment can be considered. Whereas in general this interaction can be long-range, the common practice is to restrict it to several neighbors.…”

Section: Introductionmentioning

confidence: 99%

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Nanodrop of an Ising Magnetic Fluid on a Solid Surface

Berim

Ruckenstein

2011

Langmuir

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The density functional theory of inhomogeneous simple fluids is extended to an Ising magnetic fluid in contact with a solid surface, which is subjected to an external uniform or nonuniform magnetic field. The system is described by two coupled integral equations regarding the magnetic moment and fluid density distributions. The dependence of the contact angle that a nanodrop makes with the solid surface on the parameters involved in the magnetic interactions between the molecules of fluid and between the molecules of fluid and an external magnetic field is calculated. For the uniform magnetic field, the contact angle increases with increasing magnetic field, approaching an asymptotic value that depends on the strength of the fluid-fluid magnetic interactions. In the nonuniform field generated by a permanent magnet, the contact angle first increases with increasing magnetic field B(M) and then decreases, with the decrease being almost linear for large values of B(M). The obtained results are in qualitative agreement with the experimental data on the contact angle of magnetic drops on a solid surface available in the literature.

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Section: Introductionmentioning

confidence: 76%

Section: Introductionmentioning

confidence: 99%

Nanodrop of an Ising Magnetic Fluid on a Solid Surface

Berim

Ruckenstein

2011

Langmuir

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“…17 In a previous work, the RISM theory has also been extended to deal with the interfacial liquid in a theory named the Ornstein-Zernike/Lovett-Mou-Buff-Wertheim (OZ/LMBW) theory. [77][78][79][80] During the development of this theory, it was suggested that the LMBW hierarchy may be more suitable than the YBG hierarchy when there are association effects like the hydrogen bonding on the liquid interfaces. However, for large hydrophobic surfaces, the LCW theory 17 has already been proven to be successful in capturing the water density depletion at the solute-solvent interface by minimizing the solvation free energy with respect to the reference liquid density.…”

Section: The Solvation Free Energy For Solute With Various Hydrophmentioning

confidence: 99%

Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

Cao

Sheong

Huang

2015

The Journal of Chemical Physics

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Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute.

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Density functional theory of size-dependent surface tension of Lennard-Jones fluid droplets using a double well type Helmholtz free energy functional

Ghosh

2011

The Journal of Chemical Physics

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A double well type Helmholtz free energy density functional and a model density profile for a two phase vapor-liquid system are used to obtain the size-dependent interfacial properties of the vapor-liquid interface at coexistence condition along the lines of van der Waals and Cahn and Hilliard density functional formalism of the interface. The surface tension, temperature-density curve, density profile, and thickness of the interface of Lennard-Jones fluid droplet-vapor equilibrium, as predicted in this work are reported. The planar interfacial properties, obtained from consideration of large radius of the liquid drop, are in good agreement with the results of other earlier theories and experiments. The same free energy model has been tested by solving the equations numerically, and the results compare well with those from the use of model density profile.

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Liquid-vapor and liquid-liquid interfaces in Ising fluids: An integral equation approach

Cited by 5 publications

References 51 publications

Nanodrop of an Ising Magnetic Fluid on a Solid Surface

Nanodrop of an Ising Magnetic Fluid on a Solid Surface

Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

Density functional theory of size-dependent surface tension of Lennard-Jones fluid droplets using a double well type Helmholtz free energy functional

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