Journal Article

FZJ-2021-04872

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Monolayer Structures of Supramolecular Antagonistic Salt Aggregates

Jung, D.FZJ* ; Harting, J. (Corresponding author)FZJ* ; Sega, M.FZJ*

2021
Soc. Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/33531  doi:10.1021/acs.jpcb.0c10005

Abstract: The speculated presence of monomolecular lamellae of antagonisticsalts in oil−water mixtures has left several open questions besides theirhypothetical existence, including their microscopic structure and stabilizationmechanism. Here, we simulate the spontaneous formation of supramolecularaggregates of the antagonistic salt sodium tetraphenylborate (NaBPh4) in waterand 3-methylpyridine (3-MP) at the atomistic level. We show that, indeed, thelamellae are formed by a monomolecular layer of the anion, enveloped by 3-MPand hydrated sodium counterions. To understand which thermodynamic forcesdrive the aggregation, we compare the full-atomistic model with a simplified onefor the salt and show that the strong hydrophobic effect granted by the largeexcluded volume of the anion, together with electrostatic repulsion, suffice to explain the stability of the monomolecular lamellae.

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Contributing Institute(s):

1. Helmholtz-Institut Erlangen-Nürnberg Erneuerbare Energien (IEK-11)

Research Program(s):

1. 1215 - Simulations, Theory, Optics, and Analytics (STOA) (POF4-121) (POF4-121)
2. DFG project 416229255 - SFB 1411: Produktgestaltung disperser Systeme (416229255)

Appears in the scientific report 2021

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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