Monte Carlo study of supramolecular polymer fractionation: Selective removal of chain stoppers by phase separation

H.J.A. Zweistra, N.A.M. Besseling, M.A. Cohen Stuart

    Research output: Contribution to journalArticleAcademicpeer-review

    6 Citations (Scopus)

    Abstract

    Supramolecular polymers consist of bifunctional monomers that join and break reversibly. Supramolecular polymer solutions are often polluted by monofunctional contaminants, which drastically reduce the chain-forming capabilities of the system. Unfortunately, the monofunctional contaminants are difficult to remove due to the physical and chemical resemblance with the bifunctional counterparts. In this paper, we present a method to specifically remove the monofunctional contaminants from a Supramolecular polymer solution. The general idea is to induce phase separation by decreasing the solvent quality and to remove the most dilute phase. This concept is explored by means of a recently developed Monte Carlo scheme to calculate the compositions of the coexisting liquid phases. The simulations provide a proof of principle that the proposed purification method is suitable to remove the monofunctional contaminants efficiently. The calculations indicate that, at the right experimental conditions, the vast majority of the monofunctional contaminants can be removed in this way while retaining most of the bifunctional monomers. Because of the general nature of the arguments presented here, it is to be expected that the results are applicable to a large variety of Supramolecular systems. Moreover, the method is very suitable for large-scale applications because only solvent is added and no tedious chromatographic steps are required
    Original languageEnglish
    Pages (from-to)18629-18634
    JournalThe Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
    Volume110
    Issue number37
    DOIs
    Publication statusPublished - 2006

    Fingerprint

    Fractionation
    fractionation
    Phase separation
    contaminants
    Polymers
    Impurities
    polymers
    Polymer solutions
    monomers
    Monomers
    retaining
    purification
    Purification
    liquid phases
    Liquids
    Chemical analysis
    simulation

    Keywords

    • equilibrium polymers
    • reversible polymers
    • living polymers
    • simulation
    • monomers

    Cite this

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    title = "Monte Carlo study of supramolecular polymer fractionation: Selective removal of chain stoppers by phase separation",
    abstract = "Supramolecular polymers consist of bifunctional monomers that join and break reversibly. Supramolecular polymer solutions are often polluted by monofunctional contaminants, which drastically reduce the chain-forming capabilities of the system. Unfortunately, the monofunctional contaminants are difficult to remove due to the physical and chemical resemblance with the bifunctional counterparts. In this paper, we present a method to specifically remove the monofunctional contaminants from a Supramolecular polymer solution. The general idea is to induce phase separation by decreasing the solvent quality and to remove the most dilute phase. This concept is explored by means of a recently developed Monte Carlo scheme to calculate the compositions of the coexisting liquid phases. The simulations provide a proof of principle that the proposed purification method is suitable to remove the monofunctional contaminants efficiently. The calculations indicate that, at the right experimental conditions, the vast majority of the monofunctional contaminants can be removed in this way while retaining most of the bifunctional monomers. Because of the general nature of the arguments presented here, it is to be expected that the results are applicable to a large variety of Supramolecular systems. Moreover, the method is very suitable for large-scale applications because only solvent is added and no tedious chromatographic steps are required",
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    author = "H.J.A. Zweistra and N.A.M. Besseling and {Cohen Stuart}, M.A.",
    year = "2006",
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    language = "English",
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    Monte Carlo study of supramolecular polymer fractionation: Selective removal of chain stoppers by phase separation. / Zweistra, H.J.A.; Besseling, N.A.M.; Cohen Stuart, M.A.

    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 110, No. 37, 2006, p. 18629-18634.

    Research output: Contribution to journalArticleAcademicpeer-review

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    T1 - Monte Carlo study of supramolecular polymer fractionation: Selective removal of chain stoppers by phase separation

    AU - Zweistra, H.J.A.

    AU - Besseling, N.A.M.

    AU - Cohen Stuart, M.A.

    PY - 2006

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    AB - Supramolecular polymers consist of bifunctional monomers that join and break reversibly. Supramolecular polymer solutions are often polluted by monofunctional contaminants, which drastically reduce the chain-forming capabilities of the system. Unfortunately, the monofunctional contaminants are difficult to remove due to the physical and chemical resemblance with the bifunctional counterparts. In this paper, we present a method to specifically remove the monofunctional contaminants from a Supramolecular polymer solution. The general idea is to induce phase separation by decreasing the solvent quality and to remove the most dilute phase. This concept is explored by means of a recently developed Monte Carlo scheme to calculate the compositions of the coexisting liquid phases. The simulations provide a proof of principle that the proposed purification method is suitable to remove the monofunctional contaminants efficiently. The calculations indicate that, at the right experimental conditions, the vast majority of the monofunctional contaminants can be removed in this way while retaining most of the bifunctional monomers. Because of the general nature of the arguments presented here, it is to be expected that the results are applicable to a large variety of Supramolecular systems. Moreover, the method is very suitable for large-scale applications because only solvent is added and no tedious chromatographic steps are required

    KW - equilibrium polymers

    KW - reversible polymers

    KW - living polymers

    KW - simulation

    KW - monomers

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