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Interchain Monomer Contact Probability in Two-Dimensional Polymer Solutions

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Institut Charles Sadron, Université de Strasbourg & CNRS, 23 rue du Loess, BP 84047, 67034 Strasbourg Cedex 2, France
Cite this: Macromolecules 2012, 45, 3, 1646–1651
Publication Date (Web):January 26, 2012
https://doi.org/10.1021/ma300085a
Copyright © 2012 American Chemical Society

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    Abstract

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    Using molecular dynamics simulations of a standard bead–spring model, we investigate the density crossover scaling of strictly two-dimensional (d = 2) self-avoiding polymer chains without chain crossings focusing on properties related to the contact exponent θ2 set by the intrachain subchain size distribution. With RNν being the size of chains of length N, the number nint of interchain monomer contacts per monomer is found to scale as nint ∼ 1/Nνθ2 with ν = 3/4 and θ2 = 19/12 for dilute solutions and ν = 1/d and θ2 = 3/4 for Ng(ρ) ≈ 1/ρ2. Irrespective of the density ρ, sufficiently long chains are thus found to consist of compact packings of blobs of fractal perimeter dimension dp = d – θ2 = 5/4. In agreement with the generalized Porod scattering of compact objects with fractal contour, the Kratky representation of the intramolecular form factor F(q) reveals a strong nonmonotonous behavior approaching with increasing density a limiting power-law slope F(q)qd/ρ ≈ 1/(qR)θ2 in the intermediate regime of the wave vector q. The demonstrated intermolecular contact probability is argued to imply an enhanced compatibility of polymer blends.

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    Cited By

    This article is cited by 7 publications.

    1. Pengfei Zhang, Delian Yang, and Qiang Wang . Quantitative Study of Fluctuation Effects by Fast Lattice Monte Carlo Simulations. V. Incompressible Homopolymer Melts. The Journal of Physical Chemistry B 2014, 118 (41) , 12059-12067. https://doi.org/10.1021/jp507391j
    2. Angelo Rosa, Ralf Everaers. Computer simulations of melts of randomly branching polymers. The Journal of Chemical Physics 2016, 145 (16) https://doi.org/10.1063/1.4965827
    3. Jörg Baschnagel, Hendrik Meyer, Joachim Wittmer, Igor Kulić, Hervé Mohrbach, Falko Ziebert, Gi-Moon Nam, Nam-Kyung Lee, Albert Johner. Semiflexible Chains at Surfaces: Worm-Like Chains and beyond. Polymers 2016, 8 (8) , 286. https://doi.org/10.3390/polym8080286
    4. A. Misra, R. Parthasarathy, Q. Ye, V. Singh, P. Spencer. Swelling equilibrium of dentin adhesive polymers formed on the water–adhesive phase boundary: Experiments and micromechanical model. Acta Biomaterialia 2014, 10 (1) , 330-342. https://doi.org/10.1016/j.actbio.2013.09.017
    5. N. Schulmann, H. Meyer, T. Kreer, A. Cavallo, A. Johner, J. Baschnagel, J. P. Wittmer. Strictly two-dimensional self-avoiding walks: Density crossover scaling. Polymer Science Series C 2013, 55 (1) , 181-211. https://doi.org/10.1134/S1811238213070072
    6. Henrich Frielinghaus, Xiuli Frielinghaus, Nino Ruocco, Jürgen Allgaier, Wim Pyckhout-Hintzen, Dieter Richter. Polymers in 2-D confinement. Soft Matter 2013, 9 (44) , 10484. https://doi.org/10.1039/c3sm50644d
    7. N. Schulmann, H. Xu, H. Meyer, P. Polińska, J. Baschnagel, J. P. Wittmer. Strictly two-dimensional self-avoiding walks: Thermodynamic properties revisited. The European Physical Journal E 2012, 35 (9) https://doi.org/10.1140/epje/i2012-12093-x

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