An accurate integral equation for molecular fluids

Labı́k, Stanislav; Malijevský, Alexandr; Pospíšil, Roman; Smith, William R.

doi:10.1080/00268979100102211

Cited by 25 publications

(4 citation statements)

References 16 publications

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“…Equation ͑6͒ was also extended to molecular hard-body fluids and the results obtained were quite accurate. [29][30][31][32] However, Eq. ͑6͒ has a singularity at ␥ϭϪ1/0.8 causing serious errors for mixtures of Lennard-Jones ͑LJ͒ particles with relatively high size asymmetry.…”

Section: ͑6͒mentioning

confidence: 99%

Interaction between surfaces with solvophobicity or solvophilicity immersed in solvent: Effects due to addition of solvophobic or solvophilic solute

Kinoshita¹

2003

The Journal of Chemical Physics

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Integral equation theories with bridge functions incorporated in the closure equations are employed to analyze how the solvent-induced interaction between surfaces is influenced by solute addition to the solvent. The solvent particles interact through a hard-core plus attractive potential. The surfaces are solvophobic or solvophilic, and the solute has rather high solvophobicity or solvophilicity: A total of four combinations of the surface and solute properties are considered. The solute addition always leads to a downward shift, a shift in a more attractive direction, of the surface interaction ͑except at very small surface separations͒. The shift becomes more pronounced as the solute solvophobicity or solvophilicity increases and the solute concentration becomes higher. Overall, the solute effects are the smallest when the solute is neither solvophobic nor solvophilic. The physical origins of the shift are discussed in detail by relating the interaction to the structure of the solventsolute mixture confined between two surfaces.

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Section: ͑6͒mentioning

confidence: 99%

Interaction between surfaces with solvophobicity or solvophilicity immersed in solvent: Effects due to addition of solvophobic or solvophilic solute

Kinoshita¹

2003

The Journal of Chemical Physics

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“…The comparison was made by using already available simulation data. 14,18,25 The Nezbeda EOS expresses the compressibility factor of neat HPSC fluids as…”

Section: Existing Equations Of State For Hard Prolate Spherocylinder ...mentioning

confidence: 99%

“…In order to better account for the effects of molecular shape, other hard fluids have been studied, such as those composed of ellipsoids of revolution, or spherocylinders. There is quite a lot of work on the EOS of such systems, [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] but a review of the literature indicates that there is little work on mixtures. [25][26][27][28][29][30] In particular, simulation data for a thorough evaluation are relatively scarce.…”

Section: Introductionmentioning

confidence: 99%

The equation of state of hard-spherocylinder fluid mixturesElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b109010k/

Souza¹,

Canuto²

2002

Phys. Chem. Chem. Phys.

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“…We focus here on an elongation e = a/b = 3, and present results for a range of densities in the isotropic phase. IET is adapted for fluids of anisotropic particles using invariant expansions of the correlation functions [25,26] and efficient numerical algorithms [20,21,27,28,29,30]. In particular we use the relaxation method of Ng [31] to provide a robust and easily-programmable algorithm for numerically solving the integral equations.…”

Section: Introductionmentioning

confidence: 99%

Structure of molecular liquids: Cavity and bridge functions of the hard spheroid fluid

et al. 2006

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We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongation e = 3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and hypernetted chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.

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An accurate integral equation for molecular fluids

Cited by 25 publications

References 16 publications

Interaction between surfaces with solvophobicity or solvophilicity immersed in solvent: Effects due to addition of solvophobic or solvophilic solute

Interaction between surfaces with solvophobicity or solvophilicity immersed in solvent: Effects due to addition of solvophobic or solvophilic solute

The equation of state of hard-spherocylinder fluid mixturesElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b109010k/

Structure of molecular liquids: Cavity and bridge functions of the hard spheroid fluid

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