Structure of short polymers at interfaces: a combined simulation and theoretical study

The Journal of Chemical Physics
Teena GoelTulsi Mukherjee

Abstract

The structure of polymers confined between surfaces is studied using computer simulation and a density functional approach. The simple model system considers the polymer molecule as a pearl necklace of freely jointed hard spheres, having attractions among the beads, confined between attractive surfaces. This approach uses the universality of the free-energy functional to obtain the self-consistent field required in the single chain simulation. The second-order direct correlation function for the uniform bulk fluid required as input has been calculated from the reference interaction site model integral equation theory using mean spherical approximation. The theoretical results are shown to compare well with the Monte Carlo simulation results for varying densities, chain lengths, and with different attractive interaction parameters. The simulation results on the conformational properties give important indications regarding the behavior of chains as they approach the surfaces.

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Citations

May 3, 2011·The Journal of Chemical Physics·Soon-Chul KimBaek-Seok Seong
Jan 26, 2010·The Journal of Chemical Physics·Soon-Chul Kim, Baek-Seok Seong
Dec 8, 2014·The Journal of Chemical Physics·Nicholas A Rorrer, John R Dorgan
Jan 21, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Soon-Chul KimSoong-Hyuck Suh
May 10, 2007·The Journal of Physical Chemistry. B·Houyang ChenJianwen Jiang
Sep 3, 2021·The Journal of Chemical Physics·Alan R Denton, Wyatt J Davis

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