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Simulation and More on Excluded-Volume Effects

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Helical Wormlike Chains in Polymer Solutions

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Abstract

As a continuation of the theme pursued in the last chapter, that is, the intra- and intermolecular excluded-volume effects in dilute solution, this chapter presents some results of Monte Carlo (MC) simulation of flexible and semiflexible polymer chains with excluded volume. The freely rotating chain and the discrete version of the KP wormlike chain introduced in Chaps. 2 and 3, respectively, are adopted as chain models with the use of the Lennard–Jones 6-12 and Debye–Hückel electrostatic potentials as pair potentials of mean force between segments. Analysis of MC data in the QTP scheme is made from various points of view with the help of some new physical quantities such as the bond correlation function which cannot be directly observed in usual experiment but are accessible only in MC simulation. In the analysis, due attention is paid to the determination of the unperturbed chain dimension or the unperturbed (\(\varTheta\)) state and also to the range of validity of the QTP scheme.

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Authors and Affiliations

  1. Department of Polymer Chemistry, Kyoto University, Katsura, Kyoto, Japan

    Hiromi Yamakawa & Takenao Yoshizaki

Authors
  1. Hiromi Yamakawa
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  2. Takenao Yoshizaki
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Yamakawa, H., Yoshizaki, T. (2016). Simulation and More on Excluded-Volume Effects. In: Helical Wormlike Chains in Polymer Solutions. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-48716-7_9

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