Surface forces in polymer fluids: A comparison between simulations and density functional theory

Jan Forsman; Andrei Broukhno; Bo Jönsson; Torbjörn Åkesson

doi:10.1063/1.1629674

Surface forces in polymer fluids: A comparison between simulations and density functional theory

Jan Forsman, Andrei Broukhno, Bo Jönsson, Torbjörn Åkesson

Computational Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A polymer density functional theory is evaluated in terms of its ability to predict interactions between large surfaces in a polymer fluid. Comparisons are made with results from simulations in an expanded isotension ensemble. The variation of the net surface-surface interaction with adsorption strength is examined. Cases where the monomers interact via a pure hard sphere potential are investigated, but we have also studied the effect of attractions between the monomers. In all cases, we obtain an almost quantitative agreement between the simulated results and the predictions from the polymer density functional theory. (C) 2004 American Institute of Physics.

Original language	English
Pages (from-to)	413-416
Journal	Journal of Chemical Physics
Volume	120
Issue number	1
DOIs	https://doi.org/10.1063/1.1629674
Publication status	Published - 2004

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

Theoretical Chemistry (including Computational Chemistry)

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10.1063/1.1629674

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abstract = "A polymer density functional theory is evaluated in terms of its ability to predict interactions between large surfaces in a polymer fluid. Comparisons are made with results from simulations in an expanded isotension ensemble. The variation of the net surface-surface interaction with adsorption strength is examined. Cases where the monomers interact via a pure hard sphere potential are investigated, but we have also studied the effect of attractions between the monomers. In all cases, we obtain an almost quantitative agreement between the simulated results and the predictions from the polymer density functional theory. (C) 2004 American Institute of Physics.",

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AU - Broukhno, Andrei

AU - Jönsson, Bo

AU - Åkesson, Torbjörn

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

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N2 - A polymer density functional theory is evaluated in terms of its ability to predict interactions between large surfaces in a polymer fluid. Comparisons are made with results from simulations in an expanded isotension ensemble. The variation of the net surface-surface interaction with adsorption strength is examined. Cases where the monomers interact via a pure hard sphere potential are investigated, but we have also studied the effect of attractions between the monomers. In all cases, we obtain an almost quantitative agreement between the simulated results and the predictions from the polymer density functional theory. (C) 2004 American Institute of Physics.

AB - A polymer density functional theory is evaluated in terms of its ability to predict interactions between large surfaces in a polymer fluid. Comparisons are made with results from simulations in an expanded isotension ensemble. The variation of the net surface-surface interaction with adsorption strength is examined. Cases where the monomers interact via a pure hard sphere potential are investigated, but we have also studied the effect of attractions between the monomers. In all cases, we obtain an almost quantitative agreement between the simulated results and the predictions from the polymer density functional theory. (C) 2004 American Institute of Physics.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 1

ER -

Surface forces in polymer fluids: A comparison between simulations and density functional theory

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