Monte Carlo studies of tethered chains

Authors

  • Emmanuel Karaiskos,

    1. Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, 711 10 Heraklion Crete, Greece
    Current affiliation:
    1. Department of Electronics, Technological Educational Institute of Crete, 73133 Chania Crete, Greece
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  • Ioannis A. Bitsanis,

    Corresponding author
    1. Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, 711 10 Heraklion Crete, Greece
    • Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, Heraklion 711 10, Crete, Greece
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  • Spiros H. Anastasiadis

    Corresponding author
    1. Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, 711 10 Heraklion Crete, Greece
    2. Department of Chemistry, University of Crete, P.O. Box 2208, 710 03 Heraklion Crete, Greece
    • Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, Heraklion 711 10, Crete, Greece
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Abstract

Monte Carlo computer simulations of end-tethered chains grafted onto a hard wall have been performed. The chains were modeled as self-avoiding chains on a cubic lattice at athermal solvent conditions. The simulations spanned a wide range of chain lengths, N (100–1000, i.e., up to molecular weights of a few hundred thousands), and anchoring densities, σ (2 × 10−4 to 0.4), to properly chart the relevant parameter space. It is shown that the reduced surface coverage σ* = σπRmath image is the most appropriate variable that quantitatively determines the mushroom, overlapping mushroom and brush regimes, where Rg is the radius of gyration of a free chain in solution. The simulation data are analyzed to determine the conformational characteristics and shape of the anchored chains and to compare them with the predictions of the analytical self consistent field theory. The strong stretching limit of the theoretical predictions is obtained only for σ* > 8. © 2009 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 47:2449–2461, 2009

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