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A combined study on intermolecular interactions between polystyrene and d-limonene utilizing light-scattering experiments and computational simulations

Polymer Journal volume 57, pages 171–179 (2025)Cite this article

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Abstract

To quantitatively evaluate the solvent quality of d-limonene for polystyrene, light-scattering experiments were performed on polystyrene in d-limonene. Molecular-level information on the intermolecular interactions between the repeat unit of polystyrene and d-limonene was obtained by means of computational simulations. From the light-scattering experiments, the mean-square radius of gyration 〈S2〉 values for atactic polystyrene (a-PS) with weight-average molecular weights ranging from 3.73 × 104 to 2.87 × 106 in d-limonene at 25.0 °C were determined to be between those in toluene, a good solvent, and those in cyclohexane, a poor solvent. Moreover, the second virial coefficient A2 values of a-PS in d-limonene were smaller than half of those in toluene. The 〈S2〉 and A2 values were analyzed according to the helical wormlike chain model, and the binary-cluster integral β, representing the magnitude of the excluded volume between constituent segments of a-PS, was found to exhibit an intermediate value between those in toluene and cyclohexane, confirming that d-limonene is a medium solvent for a-PS. The intermolecular interaction energy between cumene as a model compound representing the repeat unit of polystyrene and d-limonene, which was obtained from the computational simulations, supported the estimated solvent quality for polystyrene.

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Authors and Affiliations

  1. Department of Chemistry, Aichi University of Education, Kariya, Japan

    Takuto Sato & Masashi Osa

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

    Naoki Chikuba & Daichi Ida

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  1. Takuto Sato
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  2. Naoki Chikuba
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Correspondence to Daichi Ida or Masashi Osa.

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Sato, T., Chikuba, N., Ida, D. et al. A combined study on intermolecular interactions between polystyrene and d-limonene utilizing light-scattering experiments and computational simulations. Polym J 57, 171–179 (2025). https://doi.org/10.1038/s41428-024-00987-6

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