A density functional perturbative approach for simple fluids: the structure of a nonuniform Lennard-Jones fluid at interfaces

Kim, Soon-Chul; Lee, Song Hi

doi:10.1088/0953-8984/16/36/003

Cited by 27 publications

(23 citation statements)

References 27 publications

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“…The weighting functions have been studied extensively, [32][33][34][35] and a comprehensive introduction of the weighted density approximation can be found in the review of Zhou. 36 A common normalized mean field weighting function is defined as w disp (r) = u attr (r)/ d ru attr (r), where u attr (r) is the attractive potential.…”

Section: B Dispersion Termmentioning

confidence: 99%

A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores

Shen

Lü

2013

The Journal of Chemical Physics

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A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores: Mixtures J. Chem. Phys. 139, 194705 (2013) A hybrid statistical mechanical model, which is fully consistent with the bulk perturbed-chain statistical associating fluid theory (PC-SAFT) in describing properties of fluids, was developed by coupling density functional theory with PC-SAFT for the description of the inhomogeneous behavior of real chain molecules in nanopores. In the developed model, the modified fundamental measure theory was used for the hard sphere contribution; the dispersion free energy functional was represented with weighted density approximation by averaging the density in the range of interaction, and the chain free energy functional from interfacial statistical associating fluid theory was used to account for the chain connectivity. Molecular simulation results of the density profile were compared with model prediction, and the considerable agreement reveals the reliability of the proposed model in representing the confined behaviors of chain molecules in an attractive slit. The developed model was further used to represent the adsorptions of methane and carbon dioxide on activated carbons, in which methane and carbon dioxide were modeled as chain molecules with the parameters taken from the bulk PC-SAFT, while the parameters of solid surface were obtained from the fitting of gas adsorption isotherms measured experimentally. The results show that the model can reliably reproduce the confined behaviors of physically existing substances in nanopores.

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Section: B Dispersion Termmentioning

confidence: 99%

A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores

Shen

Lü

2013

The Journal of Chemical Physics

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“…In order to extend the theory to mimic accurate energy route thermodynamics, we employ a weighted density approximation proposed by Denton and Ashcroft 32 and later extended by Kim and Lee. 33 The attractive contribution to the free energy functional is approximated as…”

Section: Energy Route Approach For Attractive Contributionmentioning

confidence: 99%

Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids

Hlushak

McCabe

Cummings

2012

The Journal of Chemical Physics

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We present a Fourier space density functional approach for hard particles with attractive interactions, which is based on a previously developed two-dimensional approach [S. Hlushak, W. Rżysko, and S. Sokołowski, J. Chem. Phys. 131, 094904 (2009)] for hard-sphere chains. The interactions are incorporated by means of a three-dimensional Fourier image of the direct correlation function that is obtained from the first-order mean-spherical approximation. In order to improve the computational efficiency, we make extensive use of fast Fourier transforms for calculating density convolution integrals. A two-dimensional implementation of the new density functional approach, based on the expansion of the functional around the bulk fluid density, is used to study structure and adsorption of two model fluids in narrow cylindrical pores. We also investigate two methods that improve the accuracy of the theory as compared to the conventional DFT approach, which expands the free energy functional around the bulk fluid density: One a variant of the reference fluid density functional theory used by Gillespie et al. [Phys. Rev. E 68, 031503 (2003)], and the second a weighted density approach with energy route thermodynamics. Results from these two methods are compared to the conventional approach and also to the results of Monte Carlo simulations. We find that the method of Gillespie et al. and the weighted density approach with energy route thermodynamics yield significant improvement over the conventional approach.

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“…42 Only in recent years have several new nonhard sphere DFAs been proposed by different authors. One is a hard sphere WDA plus tail WDA [43][44][45][46][47] in which the hard-core part and tail term are separately treated by different WDAs; another is a so-called partitioned DFT, 48 the adaptability of whose third order + second order perturbation DFT variant 13,14 to effective model potential will be examined in the present work. Finally, a universal theoretical way has been proposed by Zhou 49,50 which is readily adaptable to any nonhard sphere fluids; it has been confirmed 51-53 that the universal theoretical way actually leads to the most accurate DFT formalism for nonhard sphere fluids studied.…”

Section: Self-contained Third Order + Second Order Perturbation Dftmentioning

confidence: 99%

Stringent Verification of Third Order + Second Order Perturbation Density Function Theory: Based on Short-Range Square Well Potential

Xiang

Jamnik

2010

Int. J. Mod. Phys. B

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A recently proposed third order + second order perturbation density functional theory (DFT) approach is made self-contained by using a virial pressure from the Ornstein-Zernike integral equation theory as input to determine the numerical value of an associated physical parameter. An exacting examination is formulated by applying the self-contained perturbation DFT approach to a short-range square well fluid of low temperatures subject to various external fields and comparing the theoretical results for density profiles to the corresponding grand canonical ensemble Monte Carlo simulation results. The comparison seems favorable for the third order + second order perturbation DFT approach as a self-contained and accurate predictive approach. It is surprisingly found that this self-contained third order + second order perturbation DFT approach is displayed outstandingly even if a deep SW perturbation term is being accounted for by a second order perturbation expansion. A discussion is presented about potential opportunity for this perturbation scheme.

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A density functional perturbative approach for simple fluids: the structure of a nonuniform Lennard-Jones fluid at interfaces

Cited by 27 publications

References 27 publications

A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores

A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores

Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids

Stringent Verification of Third Order + Second Order Perturbation Density Function Theory: Based on Short-Range Square Well Potential

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