Research ArticleChemistry

Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant

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Science Advances  12 Feb 2021:
Vol. 7, no. 7, eabe7275
DOI: 10.1126/sciadv.abe7275
  • Fig. 1 Dielectric constant of water-methanol mixture.

    ϕ denotes the volume fraction of methanol in the mixture. The predictions by the theory in this work with and without mixture density data are compared with the measured data (36) and with the predictions by the dielectric mixing rules (Eqs. 1 to 5).

  • Fig. 2 Dielectric constants of binary mixtures.

    (A) aqueous mixtures (B) nonaqeuous mixtures. The mixtures are labeled as A-B, with A and B representing the names of the solvents. ε is the dielectric constant of the mixture, and ϕ is the volume fraction of component B. The solid line is the dielectric constant predicted by our theory and the squared points represent measured data (36).

  • Fig. 3 Miscibility maps.

    Results predicted by the regular solution theory (A to C) and by the statistical field theory in this work (D to F), compared to the measured data (37). The miscibility maps are for three host solvents: water (A and D), methanol (B and E), and cyclohexane (C and F). For the regular solution theory, the parameters involved are the solubility parameter δ and the molar volume Vm. For the statistical field theory in this work, the parameters involved are the dielectric constant ε and the molar volume Vm. The parameters for the host solvents are indicated by a white star in the respective plots. The scattered points indicate the miscibility of actual solvents with the respective host solvents. The data for computation are listed in the Supplementary Materials.

Supplementary Materials

  • Supplementary Materials

    Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant

    Bilin Zhuang, Gabriele Ramanauskaite, Zhao Yuan Koa, Zhen-Gang Wang

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    This PDF file includes:

    • Section S1. Derivation of the theory
    • Section S2. Consideration of liquid incompressibility
    • Section S3. Supplementary data
    • Tables S1 and S2
    • References

    Files in this Data Supplement:

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