A star-function based density functional study of the adsorption of Lennard-Jones fluid near its supercritical states

Lee, Lloyd L.; Pellicane, Giuseppe; Chapman, Walter G.

doi:10.1016/j.supflu.2010.09.022

Cited by 6 publications

(11 citation statements)

References 57 publications

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“…The EL equation (1.4) was solved by numerical iterations using Picard's method with relaxation. 27 The grid size z = 0.005σ and the grid number N = 4096. This gave an integration range of 20.48 σ .…”

Section: Depletion Adsorption Of the Lennard-jones Fluidmentioning

confidence: 99%

“…For details, see Ref. 27. Figure 6 shows six curves at the density ρ * = 0.50: the singlet densities ρ w (z): one from the CA-OZ3-based closure 29 ; the icf γ w (z) (un-renormalized, second curve from the top); the renormalized γ H (z) (the top curve); and the bridge function B w (z) (the lowest curve).…”

Section: Depletion Adsorption Of the Lennard-jones Fluidmentioning

confidence: 99%

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Constructing a new closure theory based on the third-order Ornstein-Zernike equation and a study of the adsorption of simple fluids

Lee

2011

The Journal of Chemical Physics

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The third-order Ornstein-Zernike equation (OZ3) is used in the construction of a bridge functional that improves over conventional liquid-theory closures (for example, the hypernetted chain or the Percus-Yevick equations). The OZ3 connects the triplet direct correlation C((3)) to the triplet total correlation h((3)). By invoking the convolution approximation of Jackson and Feenberg, we are able to express the third-order bridge function B(3) as a functional of the indirect correlation γ. The resulting expression is generalized to higher-order bridge terms. This new closure is tested on the adsorption of Lennard-Jones fluid on planar hard surfaces by calculating the density profiles and comparing with Monte Carlo simulations. Particular attention is paid to the cases where molecular depletion on the substrate is evident. The results prove to be highly accurate and improve over conventional closures.

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Section: Depletion Adsorption Of the Lennard-jones Fluidmentioning

confidence: 99%

Section: Depletion Adsorption Of the Lennard-jones Fluidmentioning

confidence: 99%

Constructing a new closure theory based on the third-order Ornstein-Zernike equation and a study of the adsorption of simple fluids

Lee

2011

The Journal of Chemical Physics

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“…Thus, we have the equality [3] C (1) w ( r) − C In this article, we shall explore two essential aspects of nonuniform fluids: (1) the effective density that enables the mapping between the uniform-fluid free energies and the nonuniform-fluid free energies; (2) the closure relation between the bridge function and other correlation functions. The first task is mediated through the potential distribution theorems [5,6]; the second is based on a successful uniform liquid theory [7] developed in recent years.…”

Section: Introductionmentioning

confidence: 99%

“…Its interaction with the wall is intentionally removed (similar to the cavity function in homogeneous fluids). The PDT of the second kind is directly related to the Euler-Lagrange equation [3]. The PDT establishes a connection among (i) the insertion work W ins , (ii) the bulk fluid chemical potential µ 0 , and (iii) the singlet distribution function ρ (1) w .…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of hard spheres: structure and effective density according to the potential distribution theorem

Lee¹,

Pellicane²

2011

Condens. Matter Phys.

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We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution theorem gives the work required to insert a test particle into the bath molecules under the action of the external (wall) potential. This insertion work W ins can be obtained from Monte Carlo (MC) simulation (e.g. from Widom's test particle technique) or from an analytical theory. The pseudo-densities are constructed thusly so that when their values are substituted into a uniform-fluid equation of state (e.g. the Carnahan-Starling equation for the hard-sphere chemical potentials), the MC nonuniform insertion work is reproduced. We characterize the pseudo-density behavior for the hard spheres/hard wall system at moderate to high densities (from ρ * = 0.5745 to 0.9135). We adopt the MC data of Groot et al. for this purpose. The pseudo-densities show oscillatory behavior out of phase (opposite) to that of the singlet densities. We also construct a new closure-based density functional theory (the star-function based density functional theory ) that can give accurate description of the MC density profiles and insertion works. A viable theory is established for several cases in hard sphere adsorption.

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Adsorption of mixtures of the Yukawa-ions near a hard wall: A density functional study based on the third-order Ornstein-Zernike relation

Lee

Ramos

2018

Journal of Molecular Liquids

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A star-function based density functional study of the adsorption of Lennard-Jones fluid near its supercritical states

Cited by 6 publications

References 57 publications

Constructing a new closure theory based on the third-order Ornstein-Zernike equation and a study of the adsorption of simple fluids

Constructing a new closure theory based on the third-order Ornstein-Zernike equation and a study of the adsorption of simple fluids

Adsorption of hard spheres: structure and effective density according to the potential distribution theorem

Adsorption of mixtures of the Yukawa-ions near a hard wall: A density functional study based on the third-order Ornstein-Zernike relation

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