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000903148 1001_ $$0P:(DE-Juel1)172007$$aJung, David$$b0
000903148 245__ $$aMonolayer Structures of Supramolecular Antagonistic Salt Aggregates
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000903148 520__ $$aThe speculated presence of monomolecular lamellae of antagonisticsalts in oil−water mixtures has left several open questions besides theirhypothetical existence, including their microscopic structure and stabilizationmechanism. Here, we simulate the spontaneous formation of supramolecularaggregates of the antagonistic salt sodium tetraphenylborate (NaBPh4) in waterand 3-methylpyridine (3-MP) at the atomistic level. We show that, indeed, thelamellae are formed by a monomolecular layer of the anion, enveloped by 3-MPand hydrated sodium counterions. To understand which thermodynamic forcesdrive the aggregation, we compare the full-atomistic model with a simplified onefor the salt and show that the strong hydrophobic effect granted by the largeexcluded volume of the anion, together with electrostatic repulsion, suffice to explain the stability of the monomolecular lamellae.
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000903148 7001_ $$0P:(DE-Juel1)167472$$aHarting, Jens$$b1$$eCorresponding author
000903148 7001_ $$0P:(DE-Juel1)174533$$aSega, Marcello$$b2
000903148 773__ $$0PERI:(DE-600)2006039-7$$a10.1021/acs.jpcb.0c10005$$gVol. 125, no. 9, p. 2351 - 2359$$n9$$p2351 - 2359$$tThe journal of physical chemistry <Washington, DC> / B$$v125$$x1089-5647$$y2021
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