Density functional theory of simple polymers in a slit pore. III. Surface tension

Hooper, Justin B.; McCoy, John D.; Curro, John G.; Swol, Frank B. van

doi:10.1063/1.482009

Cited by 31 publications

(30 citation statements)

References 12 publications

(6 reference statements)

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“…[11][12][13][14] This theory is based on the molecular density functional theory of Chandler, McCoy, and Singer ͑CMS͒. [11][12][13][14] This theory is based on the molecular density functional theory of Chandler, McCoy, and Singer ͑CMS͒.…”

Section: Introductionmentioning

confidence: 99%

Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts

Frischknecht

Curro

2004

The Journal of Chemical Physics

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Density profiles for a homopolymer melt near a surface are calculated using a random-walk polymeric density functional theory, and compared to results from molecular dynamics simulations. All interactions are of a Lennard-Jones form, for both monomer-monomer interactions and surface-monomer interactions, rather than the hard core interactions which have been most investigated in the literature. For repulsive systems, the theory somewhat overpredicts the density oscillations near a surface. Nevertheless, near quantitative agreement with simulation can be obtained with an empirical scaling of the direct correlation function. Use of the random phase approximation to treat attractive interactions between polymer chains gives reasonable agreement with simulation of dense liquids near neutral and attractive surfaces.

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Section: Introductionmentioning

confidence: 99%

Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts

Frischknecht

Curro

2004

The Journal of Chemical Physics

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“…McCoy and co-workers [7][8][9][10][11] have developed a method that combines molecular simulation and DFT for a self-consistent calculation of the properties of inhomogeneous polymer systems. In this approach, a polymer chain is modeled as a finite length chain of interaction sites, representing either mono-mers or effective monomers the size of the statistical segment length.…”

Section: Introductionmentioning

confidence: 99%

“…7,8 The problem of athermal hard chains near hard planar walls has been investigated by McCoy and co-workers. [9][10][11]31 Quite recently the formalism has been applied to the study of polymer blends 32 and to block copolymers, both in the bulk and near surfaces. 33,34 The remainder of the paper is organized as follows: Section II summarizes the DFT we have applied, while Sec.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory for inhomogeneous polymer systems. I. Numerical methods

Frischknecht

Weinhold

Salinger

et al. 2002

The Journal of Chemical Physics

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We present a new real space Newton-based computational approach to computing the properties of inhomogeneous polymer systems with density functional theory ͑DFT͒. The DFT is made computationally efficient by modeling the polymers as freely jointed chains and obtaining direct correlation functions from polymer reference interaction site model calculations. The code we present can solve the DFT equations in up to three dimensions using a parallel implementation. In addition we describe our implementation of an arc-length continuation algorithm, which allows us to explore the phase space of possible solutions to the DFT equations. These numerical tools are applied in this paper to hard chains near hard walls and briefly to block copolymer systems. The method is shown to be accurate and efficient. Arc-length continuation calculations of the diblock copolymer systems illustrate the care required to obtain a complete understanding of the structures that may be found with this polymer-DFT approach.

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“…[24][25][26][27][28][29][30][31][32][33][34][35][36][37][38] However, the phase behavior of confined associating fluids is less well understood and the corresponding studies are relatively rare. [39][40][41][42][43][44][45][46][47][48] Stepniak et al 39 studied the capillary phase diagrams of one-site associating Lennard-Jones (LJ) fluids confined in slit pores and analyzed the influences of association energy and pore width.…”

Section: Introductionmentioning

confidence: 99%

Phase Equilibria and Plate‐fluid Interfacial Tensions for Four‐site Associating Lennard‐Jones Fluids Confined in Slit Pores

Yan

Wang

2008

Chin. J. Chem.

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The excess Helmholtz free energy functional for four-site associating Lennard-Jones (LJ) fluid was formulated in terms of a modified fundamental measure theory for short-ranged interactions and a first-order mean-spherical approximation theory for long-ranged attraction. Within the framework of density functional theory, the thermodynamic properties including the average density isotherms, density profiles and fractions of not bonded monomers characterizing the coexistences between gas-like and liquid-like phases for capillary condensation, phase equilibria and equilibrium plate-fluid interfacial tensions were investigated. The influences of association energy, fluid-solid interaction and pore width on the inhomogeneous behavior of four-site associating LJ fluids confined in slit pores were discussed.

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Density functional theory of simple polymers in a slit pore. III. Surface tension

Cited by 31 publications

References 12 publications

Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts

Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts

Density functional theory for inhomogeneous polymer systems. I. Numerical methods

Phase Equilibria and Plate‐fluid Interfacial Tensions for Four‐site Associating Lennard‐Jones Fluids Confined in Slit Pores

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