Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp068784b
Title: Hybrid density functional theory for homopolymer mixtures confined in a selective nanoslit
Authors: Chen, H.
Ye, Z.
Cai, J.
Liu, H.
Hu, Y.
Jiang, J. 
Issue Date: 31-May-2007
Source: Chen, H., Ye, Z., Cai, J., Liu, H., Hu, Y., Jiang, J. (2007-05-31). Hybrid density functional theory for homopolymer mixtures confined in a selective nanoslit. Journal of Physical Chemistry B 111 (21) : 5927-5933. ScholarBank@NUS Repository. https://doi.org/10.1021/jp068784b
Abstract: By integrating polymer density function theory (DFT) and single-chain molecular simulation, a hybrid DFT is developed for homopolymer mixtures confined in a selective nanoslit. Two weighting functions are adopted separately in the polymer DFT for repulsive and attractive contributions to the excess free energy functional. The theoretical results agree well with simulation data for the density profiles, configurations (tail, loop and train), adsorption amounts, layer thicknesses, and partition coefficients. The polymer-slit interaction is found to have a large effect on the density profiles and partition coefficients but is found to have a small effect on the average sizes and percentages of the configurations. Nearly half of the polymer segments form tails, and the other half form trains. In addition, bridges are observed to form for sufficiently long polymer chains. As the length difference between two polymers increases, the effect of chain connectivity becomes increasingly important. © 2007 American Chemical Society.
Source Title: Journal of Physical Chemistry B
URI: http://scholarbank.nus.edu.sg/handle/10635/64041
ISSN: 15206106
DOI: 10.1021/jp068784b
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