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Modeling the amorphous phase of comb-like polymers

Authors

  • David Curcó,

    Corresponding author
    1. Departament d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Marí i Franques 1, Barcelona E-08028, Spain
    • Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politécnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain
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  • Carlos Alemán

    Corresponding author
    1. Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politécnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain
    • Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politécnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain
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Abstract

In this work, we apply a methodology recently developed by us to perform atomistic simulations of the amorphous phase of poly(α-octadecyl β-aspartate) and poly- (octadecyl acrylate). The simulation method, which is denoted SuSi/CB, combines the strength of an algorithm specially designed to generate atomistic models of dense amorphous polymers and the Configurational Bias Monte Carlo procedure. Modeling results reveal that poly(octadecyl acrylate) presents a tendency to adopt backbone helical conformations, while no trace of helicity was detected in the amorphous phase poly(α-octadecyl β-aspartate). Regarding the side chain organization, the paraffinic pool formed by the octadecyl side chains is slightly greater for the poly(acrylate) than for the poly(β-aspartate). According to these features, it can be concluded that the small chemical differences between the two investigated polymers are enough to provide some distinctive structural features. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 953–966, 2006

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