Monolayer Structures of Supramolecular Antagonistic Salt Aggregates

Jung WDK, Harting J, Sega M (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Journal of Physical Chemistry B American Chemical Society

DOI: 10.1021/acs.jpcb.0c10005

Abstract

The speculated presence of monomolecular lamellae of antagonistic salts in oil-water mixtures has left several open questions besides their hypothetical existence, including their microscopic structure and stabilization mechanism. Here, we simulate the spontaneous formation of supramolecular aggregates of the antagonistic salt sodium tetraphenylborate (NaBPh4) in water and 3-methylpyridine (3-MP) at the atomistic level. We show that, indeed, the lamellae are formed by a monomolecular layer of the anion, enveloped by 3-MP and hydrated sodium counterions. To understand which thermodynamic forces drive the aggregation, we compare the full-atomistic model with a simplified one for the salt and show that the strong hydrophobic effect granted by the large excluded volume of the anion, together with electrostatic repulsion, suffice to explain the stability of the monomolecular lamellae.

Authors with CRIS profile

Wieland David Krischan Jung Professur für Multiskalen-Modellierung für kontrollierte Filmbildung (HIERN) Jens Harting Professur für Multiskalen-Modellierung für kontrollierte Filmbildung (HIERN)

Involved external institutions

Forschungszentrum Jülich / Research Centre Jülich (FZJ) DE Germany (DE)

How to cite

APA:

Jung, W.D.K., Harting, J., & Sega, M. (2021). Monolayer Structures of Supramolecular Antagonistic Salt Aggregates. Journal of Physical Chemistry B. https://doi.org/10.1021/acs.jpcb.0c10005

MLA:

Jung, Wieland David Krischan, Jens Harting, and Marcello Sega. "Monolayer Structures of Supramolecular Antagonistic Salt Aggregates." Journal of Physical Chemistry B (2021).

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