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Supramolecular Science: Where It Is and Where It Is Going pp 95–124Cite as

Simulations of Liquid-Liquid Interfaces: A Key Border in Supramolecular Chemistry

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Part of the book series: NATO ASI Series ((ASIC,volume 527))

Abstract

The question of ion recognition by macrocyclic hosts, a founding theme of supramolecular chemistry, is revisited, with a particular focus on interfacial phenomena in liquid-liquid ion extraction or transport. Based on molecular dynamics simulations we investigate the behaviour of ions and ionophores at a liquid-liquid interface, represented explicitly. The surface activity of free and complexed ligands of macrocyclic (crown-ethers, cryptands, calixarenes, valinomycin …) or acyclic type is pointed out. Ions like Pic-, Bφ4-, CIO4 -, Guanidinium+, Asφ4+ or NMe4+ are also surface active, although they do not possess, like classical surfactants, a polar head linked to a hydrophobic tail. Beyond the behaviour of monomelic solutes, collective properties are observed when the concentration is increased. Some ionophores like 18-crown-6 are found at the unsaturated interface, in equilibrium with molecules diluted in the organic phase. Others like alkylphosphates or calixarenes remain completely adsorbed at the interface. Some like-ions which are surface active, display a marked tendency to “attract each other” and to stack in the water phase. The formation of the interface upon demixing of “homogeneous” binary water / “oil” mixtures containing species involved in the assisted ion extraction process has also been simulated. The results have implications concerning the mechanism of ion recognition at the interface, of assisted ion transfer, interfacial electrochemistry, and supramolecular organization induced by the asymmetrical nature of the liquid-liquid interface.

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  1. Institut de Chimie, UMR 7551, Université Louis Pasteur, 4, rue B. Pascal, 67 000, Strasbourg, France

    F. Berny, N. Muzet, L. Troxler & G. Wipff

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  1. F. Berny
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  2. N. Muzet
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  3. L. Troxler
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  4. G. Wipff
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Editors and Affiliations

  1. Dipartimento di Chimica Organica e Industriale, Università di Parma, Parma, Italy

    Rocco Ungaro  & Enrico Dalcanale  & 

  2. Dipartimento di Chimica Organica e Industriale, Università degli Studi Viale delle Scienze, 43100, Parma, Italy

    Rocco Ungaro  & Enrico Dalcanale  & 

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© 1999 Springer Science+Business Media Dordrecht

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Berny, F., Muzet, N., Troxler, L., Wipff, G. (1999). Simulations of Liquid-Liquid Interfaces: A Key Border in Supramolecular Chemistry. In: Ungaro, R., Dalcanale, E. (eds) Supramolecular Science: Where It Is and Where It Is Going. NATO ASI Series, vol 527. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4554-1_6

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  • DOI: https://doi.org/10.1007/978-94-011-4554-1_6

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-5933-6

  • Online ISBN: 978-94-011-4554-1

  • eBook Packages: Springer Book Archive

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