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Molecular-weight and cooling-rate dependence of polymer thermodynamics in molecular dynamics simulation

Polymer Journal volume 53, pages 455–462 (2021)Cite this article

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Abstract

Molecular dynamics (MD) simulations are conducted to systematically benchmark the effects of molecular weight, chain number, and cooling rate on the glass transition temperature (Tg) and coefficient of thermal expansion (CTE) of poly(ethylene oxide) (PEO). Hyperbolic regression as an objective identified method is used to extract Tg and CTE. The results show that for a cooling rate higher than 5 × 1013 K/min, Tg and CTE are both strongly affected by rapid quenching. For a cooling rate lower than 5 × 1013 K/min, Tg and CTE in the high-temperature domain still slightly depend on the cooling rate. Eventually, to eliminate the finite size effect of the model, a threshold molecular weight of 11,240 g/mol should be satisfied in the system. In addition, the chain number must be more than 10, at least for an oligomer system (50 monomers).

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Acknowledgements

The authors would like to thank the Ministry of Science and Technology of Taiwan for financially supporting this research under Contract Nos. MOST 106-2622-E-492 -022 -CC3– and 107-2221-E-492 -011 -MY3. Support for significant computing resources from the NCHC in Taiwan is also acknowledged.

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Authors and Affiliations

  1. Daxin Materials Corporation, Central Taiwan Science Park, No.15, Keyuan 1st Rd., Taichung City, 40763, Taiwan, ROC

    Yao-Chun Wang

  2. Department of Engineering Science and Ocean Engineering, College of Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Rd., Taipei City, 10617, Taiwan, ROC

    Jun-Fu Zhang, Min-Hsueh Chiu, Jia-Han Li & Te-Hsun Yang

  3. National Center for High-performance Computing, Central Taiwan Science Park, No.22, Keyuan Rd., Taichung City, 40763, Taiwan, ROC

    Chia-Yung Jui & Wen-Jay Lee

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  1. Yao-Chun Wang
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Wang, YC., Zhang, JF., Chiu, MH. et al. Molecular-weight and cooling-rate dependence of polymer thermodynamics in molecular dynamics simulation. Polym J 53, 455–462 (2021). https://doi.org/10.1038/s41428-020-00443-1

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