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A coarse-grained model for polylactide: glass transition temperature and conformational properties

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Abstract

In this article, we present a coarse-grained (CG) model of poly(lactic acid) (PLA) developed by the iterative Boltzmann inversion (IBI) method. The coarse-grained potential was derived by matching the structural probability distribution functions to those of reference atomistic simulation. The resulting coarse-grained potential was found to be temperature-dependent when trying to reproduce the thermal expansion behavior of PLA. To satisfactory reproduce this behavior, the potential needs to be modified by a temperature factor of (T/T 0)0.3; T 0 = 327 K is the temperature at which the potential has been derived. The glass transition temperature (T g) as predicted by the modified CG potential compared favorably with those from experiment and atomistic simulation. Chain conformational properties were also evaluated in terms of a chain length (N)-radius of gyration (R g) relation and the persistence length. The model we develop was also noted to provide a considerable speed-up of computer time compared to its atomistic counterpart.

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Acknowledgments

This research is financially supported by Faculthy of Science, Mahasarakham University, Thailand. The author would like to thank Prof. Visit Vao-soongnern, Laboratory of Computational and Applied Polymer Science, Suranaree University of Technology, Thailand, for the insightful discussions. The author would also like to thank one of the reviewers for bringing to our attention the important of evaluating the persistence length of the model.

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  1. Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, 44150, Thailand

    Khongvit Prasitnok

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  1. Khongvit Prasitnok
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Correspondence to Khongvit Prasitnok.

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Prasitnok, K. A coarse-grained model for polylactide: glass transition temperature and conformational properties. J Polym Res 23, 139 (2016). https://doi.org/10.1007/s10965-016-1037-y

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  • DOI: https://doi.org/10.1007/s10965-016-1037-y

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